Ettore Majorana Foundation and Centre for Scientific Culture
President: Professor Antonino Zichichi
Director: Giovanna Scapin, PhD
Director Emeritus: Sir Tom Blundell, FRS FMedSci
University of Manchester, UK
Istituto Italiano di Tecnologia, Pisa, IT
Helmholtz Centre for Infection Research, Braunschweig, DE
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In recent years, electron crystallography has undergone a tremendous development from a niche technique to an established method of structure analysis standing in line with x-ray and neutron crystallography. The technique continuously gains in popularity, covering new applications and developing new methodologies, thus requiring new experts with very specialized interdisciplinary knowledge of electron scattering and crystallography.
Consequently, the primary focus of the school is to provide comprehensive education on the workflow of the 3D ED/MicroED technique, covering various aspects of data collection, processing, and structure analysis. Students will acquire hands-on experience in structure analysis using electron diffraction data, thereby gaining a broad perspective on adjacent experimental and theoretical methods. With a diverse range of examples, we will explore all materials classes, including inorganic, organic and macromolecules. Additionally, we will demonstrate approaches for addressing unconventional structural problems.
A pivotal topic of the school will be the physics of electron scattering, including its implications for structure analysis, such as dynamical refinement. A central part of the program will be fundamental crystallographic education including the modern crystallographic methods of structure analysis and relevant software, which will be covered explicitly in dedicated lectures and tutorials.
In addition to teaching state-of-the-art crystallographic structure analysis with electrons, the program will explore emerging topics in electron scattering that may shape the future of structural science. The scope extends beyond 3DED to cover future trends such as 4D-STEM, ptychographic methods, structural dynamics and the analysis of disordered and amorphous structures with electrons.
Additionally, the school will benefit from the synergy with the Quantum Crystallography School running in parallel, with several lectures shared between the two schools. This will offer a unique opportunity to explore interdisciplinary applications of crystallography in quantum science and structural research.
Philippe Boullay obtained his PhD in Materials Chemistry in 1997 from the University of Caen, France, where he carried out research at the Laboratory of Crystallography and Materials Science (CRISMAT). His thesis focused on the synthesis and structural characterisation of new transition metal oxides with modulated structure. After his PhD, he spent two years as a postdoctoral researcher, first at the Department of Inorganic Chemistry at Stockholm University, then at the Electron Microscopy Laboratory for Materials Research (EMAT) at the University of Antwerp.
In 1999, he obtained a permanent research position at the CNRS Science of Ceramic Processing and Surface Treatments (SPCTS) laboratory in Limoges, where his research focused on structural characterisation and phase transitions in ferroelectric materials. In 2006, he joined the CRISMAT laboratory in Caen, where he pioneered the application of electron crystallography techniques, including 3D electron diffraction (3D ED) methods, to the structural analysis of complex functional materials at the nanoscale.
With a wealth of experience in scientific research, he actively collaborates with colleagues from a variety of disciplines and enjoys mentoring students.
Petr Brazda studied inorganic chemistry at the Charles University in Prague. During his PhD. under co-direction at the Charles University in Prague and Univesite Louise Pasteur, Strasbourg, he focused on sol-gel chemistry. He studied a system of Fe2O3 nanoparticles embedded in silica with the emphasis on directing the Fe2O3 polymorphism.
Since 2014, Dr. Brazda is a member of L. Palatinus group of electron crystallography at the Institute of Physics of the Czech Academy of Sciences in Prague. He focuses on electron crystallography of molecular crystals. He is also involved in the development of methods for electron crystallography.
Hamish completed in his PhD at The University of Melbourne in Australia in condensed matter physics in 2016 which mainly looked at novel ionisation based techniques in electron microscopy. During postdoctoral positions at the School of Physics and Astronomy at Monash University and the National Centre for Electron Microscopy at Lawrence Berkeley National Laboratory in California, USA, he researched ways to better reconstruct atomic resolution specimen information from the then emerging 4D-STEM technique. He joined the Bio21 Molecular Science and Biotechnology Institute in late 2020 where he is currently a senior research fellow in cryogenic electron microscopy for structural biology.
His current research interests include the physics of electron scattering, cryogenic electron microscopy for structural biology and new computational techniques for reconstructing objects from electron microscopy data. Hamish is a skilled scientific communicator and capable instructor, who enjoys working collaboratively with colleagues across varied disciplines and supervising students. Beyond the lab, Hamish is an avid long-distance trail runner, a wilderness enthusiast and a volunteer firefighter with the Country Fire Authority (CFA).
Dr. Benedetta Carrozzini (BC) received her M.Sc. Degree in Geological Sciences with honors from Bari University in 1987, followed by a Ph.D. in Earth Sciences from the same institution in 1992. Between 1993 and 2000, she carried out post-doctoral research activities and served as visiting scientist at the Institute for Crystallographic Methodologies Development (IRMEC) of the National Research Council (CNR), under the supervision of Prof. C. Giacovazzo.
In 2001, BC obtained a permanent position as a staff researcher at the Institute of Crystallography (IC-CNR) in Bari. Since 2009, she has served as the Unit Leader for CNR's research activities focused on the “Development and application of crystallographic methods for structure determination of molecules, with different nature and complexity, by single crystal (X-rays and electron) diffraction data”.
BC’s research focuses on developing innovative methodologies to enhance the structure determination process of materials with varying chemical compositions and structural complexities, spanning from small organic and inorganic compounds to nucleic acids and proteins. The primary goal is to optimize phasing methods, including Ab Initio approaches like Direct Method and Patterson Deconvolution Techniques, as well as Molecular Replacement, by implementing new theories and algorithms into crystallographic software for the scientific community.
She is a co-author of the widely adopted crystallographic software packages SIR, Il Milione, and EXPO which are designed for automated structure determination using diffraction data from single crystals or microcrystalline powders.
Another aspect of BC’s research involves analyzing experimental data to characterize small compounds and macromolecules using X-ray and Micro-ED crystallographic techniques, alongside advanced expertise in Electron Density Modification (EDM/DEDM), structure refinement through Fourier analysis, Automated Model Building, and protein crystallography.
The acquired expertise empowers BC to actively participate in multiple research initiatives. She was involved in several research projects, including ongoing ones, and served as Work-Task Leader for the H2020 FET-OPEN AMECRYS Project (2016–2021). In 2016 she was a visiting scientist at the KNU Creative BioResearch Group in Daegu, South Korea, at the invitation of Prof. E. di Luccio.
From 2008 to 2011 BC served as Effective Member of the IUCr Crystallographic Computing Commission, and subsequently worked as a Consultant for the following three years.
She presented several communications at (national and international) meetings and workshops and lectures at international training schools; in many cases she served on their respective scientific and organizing committees.
BC is co-author of over 85 scientific publications in high impact factor international peer-reviewed journals (Scopus H-index: 23).
Corrado Cuocci received his degree in Chemistry from the University of Bari, where he continued his studies as a research fellow under the supervision of Professor Carmelo Giacovazzo. In 2008, he joined the Institute of Crystallography of the National Research Council as a permanent researcher. His research activities have focused on the development and the application of innovative methodological and computing tools devoted to the interpretation of the experimental single crystal and powder diffraction information. His contributions to the field are evident in his co-authorship of the crystallographic computing programs EXPO, SIR, QualX, and OChemDb.
Paulina Dominiak completed her Master in Science with honors in Chemistry (2000) and Biology (2001) at the University of Warsaw. She received her Ph.D. degree in Chemistry in 2005, with honors, from the University of Warsaw. Her supervisor was Prof. Krzysztof Wozniak. Her thesis was dedicated to weak interactions in organic and protein crystals studied with X-ray crystallography, including experimental charge density analysis. During her studies she visited twice NASA Space Flight Center in Huntsville, Alabama, in the US, to work with dr Ewa Ciszak. She did her postdoctoral research under prof. Philip Coppens supervision, at the University at Buffalo, SUNY, in the US. She spent there two years (2005-2006), working firstly on time-resolved crystallography and then in the charge density field, developing a data bank of atomic electron densities, later on, called the University at Buffalo Databank (UBDB). In 2007 she moved back to the University of Warsaw, Chemistry Department, where she got an Assistant Professor position. Here she was further developing the UBDB and working on its applications to X-ray crystallography and structural biology. For that work, she received a habilitation degree in Chemical Sciences in 2013. In 2017 she got the permanent Associate Professor position and three years later, in 2020 she received the Professor title and Full Professor position.
Paulina is leading the Electron Density Modelling Group at the Biological and Chemical Research Center of the University of Warsaw. Her research is focused on quantum crystallography. Her group is developing new electron density modeling methods applicable to X-ray and electron crystallography, structural chemistry, and molecular biology. Her group is developing the MATTS data bank (successor of UBDB) to be used in TAAM refinements and evaluation of electrostatic properties and interaction energies in molecular crystals and protein-ligand complexes. Currently, she concentrates on the introduction of more accurate electron scattering factors to electron crystallography.
Paulina published more than 80 original research papers with an H-index of 28 and >2400 citations. In 2020 she was elected the chair of the IUCr Commission on Quantum Crystallography. She is also elected member of the Committee on Crystallography, Polish Academy of Sciences and one of the co-editors of Acta Cryst. A.
Alex Eggeman studied for his undergrdaute degree and his doctorate at the University of Oxford. After this he had postdoctoral positions at Carnegie Mellon university and the University of Cambridge before being awarded a Royal Society Univeristy Research Fellowship. He is now Senior lecturer in Materials Characterisation at the University of Manchester. Alex has previously been involved with the European Crystallography association and the American Microscopy Society and currently is treasurer of the Electron Microscopy and Analysis group of the UK Institute of Physics.
Throughout his career Alex has explored the possibilities of using advanced electron diffraction and electron microscopy techniques for the study of materials crystal structure and microstructure. He worked extensively on the use of precession electron diffraction to mitigate the effects of dynamical scattering and also studied thermal diffuse electron scattering. Later he developed data-science approaches to analysis of scanning electron diffraction data. He has worked across diverse materials systems from worm-silk to multiferroic oxides to aerospace alloys.
Dr. Nicholas Francia is a researcher at the Cambridge Crystallographic Data Centre (CCDC) with expertise in Computational Chemistry and Crystal Structure Prediction (CSP). During his PhD at University College London, he performed Molecular Dynamics and Metadynamics simulations on CSP-generated structures to address the overprediction problem typical of these methods. He later joined the CCDC, where he assisted with the organization and data analysis of the 7th CSP Blind Test of Molecular Crystals and contributed to the development of the CCDC software, with a focus on structure similarity algorithms.
Mauro Gemmi is a physicist. He has got his PhD in physics from Bologna university with a thesis on "Crystal structure analysis by electron diffraction: strategies and applications" in 2000. Since 2001 he has worked in several electron microscopy labs in Europe (Stockholm University, Milan University, Institut Néel Grenoble) becoming one of the maximum experts in the application of electron diffraction to structure solution problems. Since the end of 2010 he has been responsible of the TEM laboratory of the Center of Nanotechnology Innovation@NEST a center of the Istituto Italiano di Tecnologia (IIT) network in Pisa Italy. From august 2015 to august 2021 he has been coordinator of the center. He is now principal investigator of the Electron Crystallography research line of III at the Center for Materials Interfaces in Pontedera, Italy. He was among the first scientists to extensively use precession electron diffraction for solving crystal structures and is now leading a TEM laboratory which is a reference center for 3D electron diffraction. His main research goal has always been to apply electron diffraction to structural problems in any field of crystallography. At the moment he is developing low dose 3D ED methods to investigate beam sensitive materials like organics and hybrid crystals. His scientific dream is to see electron diffractometers entering every crystallographic lab. From 2015 to 2018 he has been chairman of the SIG04 on Electron Crystallography of the European Crystallographic Association. He is member of the Italian Crystallography Association (AIC) and of the Mineralogical Society of America and he is chair of the Electron Crystallography Commission of the IUCr.
Tatiana Gorelik earned her Master of Science in Chemistry in 1996 from Novosibirsk State University, Russia, and completed her PhD in 2002 at Jena University, both with a focus on transmission electron microscopy of diverse materials systems.
Throughout her career, Tatiana has maintained a dedicated focus on electron microscopy, which with the time has deviated to electron crystallography. During her time in Mainz, she played a pivotal role in the development of the Automated Diffraction Tomography (ADT) method, marking a significant milestone in 3D electron diffraction techniques. She has also been a pioneer in the field of ab-initio structure analysis of organic materials using 3D electron diffraction data. Presently, her research is centred on the structural analysis of new drugs using advanced electron diffraction techniques.
Tatiana is an active member of the European crystallographic community, where she organizes international schools and workshops on electron crystallography throughout Europe. Currently she is a chair of the special interest group for Electron Crystallography (SIG4) of ECA, a member of the Commission on Electron Crystallography of IUCr, and a founding member and a chair of ELECTRA e.V. – association for the advancement of electron crystallography.
Tim Gruene studied physics at the Technische Hochschule Karlsruhe and carried out his final project at the Imperial College London with Stephen Curry.
For his PhD, he joined the Mueller group at the EMBL Outstation Grenoble to study the crystal structure of ISWI.
In 2003, Tim joined George Sheldrick's group at the University of Goettingen, first as postdoc, later as senior scientist. As postdoc, he developed the program KNUSPR, a tool for the automated building of nucleic acids.
After a short sabbatical at the Australian Synchrotron, Tim turned towards chemical crystallography with focus on validation and challenging structures. In 2015, Tim moved to the Paul Scherrer Institute (PSI) to work on electron diffraction of small molecules. The nanoArgovia project A3EDPI (Applicability of 3D Electron Diffraction for the Pharmaceutical Industry) contributed to the public awareness of electron diffraction in the chemical community.
Since 2019, Tim has been head of the Core Facility Crystal Structure Analysis at the University of Vienna. The Core Facility runs two electron diffractometers with focus on the improvement of ED data quality with better data collection and data analysis.
Joke Hadermann studied Physics at the University of Antwerp, followed by a Ph.D. in transmission electron microscopy on the fluorinated high-Tc superconductors. After a postdoc at CRISMAT in Caen, she became full professor at the University of Antwerp, within the laboratory EMAT. Joke is on the editorial board of of the IUCr journal Acta Crystallographica B, Journal of Solid State Chemistry and SpringerBriefs in Crystallography. She has been a member (and is still consultant) of the IUCr Commissions on Electron Crystallography, on Aperiodic Crystals and on Mathematical and Theoretical Crystallography and was in the executive commission of the European Crystallographic Association. While first focussed on atomic resolution imaging and spectroscopy, Joke drifted via precession electron diffraction to 3DED. Currently, she is focussed on combining 3DED with different in situ experiments. Her research involves the structure determination of a wide variety of inorganic materials, including, but not restricted to, perovskites, battery materials, solid oxide fuel cell electrodes and MOFs.
Dominique Housset is a structural biologist. He has got his PhD in physics from Grenoble University, with a thesis on molecular dynamics simulations of uteroglobin and uteroglobin-progesterone complexes, in January 1990. Then, he studied macromolecular X-ray crystallography at the National Cancer Institute, Frederick, MD, USA, working on the crystal structure of BPTI mutants and bacterial asparaginases, in Alexander Wlodawer’s team. At the end of 1991, he moved back to Grenoble and was hired by the French alternative energies and atomic energy commission (CEA) to develop protein X-ray crystallography, in the Juan Fontecilla-Camps team. He worked on the crystal structure of scorpion and snake toxins at very high resolution, ferredoxin, 17β-hydroxysteroide-dehydrogenase and murine T cell receptors. In 2003, he became a PI, leading several projects essentially focussed on structural immunology, deciphering the interaction between T cell receptors and peptide antigens presented the MHC molecule, in order to understand some of the structural bases of the cellular immune response. In 2017, he decided to switch from X-ray to electron diffraction and initiated the development of 3D electron diffraction (3D ED) applied to macromolecular nano-crystals in Guy Schoehn’s team at IBS. Since then, and thanks to both the acquisition of a hybrid-pixel electron detector and several collaborations, he has successfully applied electron diffraction on protein nanocrystals and other beam sensitive crystalline materials such as MOFs. He now wishes to popularize the use of 3D ED in structural biology. Besides research, Dominique is teaching structural biology at the master 2 level at the universities of Grenoble and Paris. He is also deeply involved in the French educational network in structural biology (RéNaFoBiS) and has been a tutor in several schools/workshops dedicated to structural biology (Ecole d’Oléron, Les Houches, ADTB, …). He is a member of the INSTRUCT training committee, the french crystallographic association (AFC) and the french society of microscopies (SFµ).
Professor at Université of Lille, France UMET laboratory (http://umet.univ-lille.fr/)
EDUCATION AND EMPLOYMENT
2010 Université of Lille, France 1998-1999 University Barcelona, Spain 1998 Université Lille 1, France
FIELD OF RESEARCH
Physics Professoral Thesis Post-doctoral fellow Materials Science PhD Thesis
Microstructural and structural characterization of materials using TEM and electron diffraction (CBED, 3D Precession Electron Diffraction, 4D STEM). Main applications concern mineralogical samples but are not restricted to.
Google Scholar ID: G4rQMAAAAAJ SYNERGETIC ACTIVITIES
Assistant Director of the UMET laboratory (http://umet.univ-lille.fr/) since January 2024
Head of the Electron Microscopy Facility (https://pmel.univ-lille.fr/en/) of the University of Lille from to 2015 to 2023
Ute Kolb, educated as chemist, started her PhD in 1994 at the Johannes Gutenberg-University Mainz. In her scientific work she focused on the analysis of scattering in a variety of fields such as photon correlation spectroscopy, X-ray scattering on single crystals and powder and finally electron crystallography. In 1997 she started her habilitation with the aim to develop a reliable method for structure analysis using electron diffraction. Since 2001 she is responsible for the "Centre for high resolution electron microscopy Mainz" (EMZ-M) at the University of Mainz and since 2012 she is additionally appointed as Professor for Electron Crystallography in Darmstadt. In 2007 the method for automated diffraction tomography (ADT) could be applied the first time to solve "ab initio" crystal structures from nano particles by electron diffraction. Nowadays, the field of three dimensional electron diffraction is rapidly growing and thus she was granted 2021 the Gjonnes medal from the CEC together with Sven Hovmöller. Throughout the years she was active for different associations like ECA(SIG4), IUCr(CEC) and she is now chair of the National Committee of the DGK. Additionally, she is teaching in international courses and organized Schools on Electron Crystallography like in 2011 in Erice and 2014 in Darmstadt.
Dr Liberti completed her PhD in Materials Science at Imperial College London, working on scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS) of titania.
She then joined the Oxford Electron Image Analysis Group at Oxford Materials as a Research Assistant. Here, her research focused on developing STEM quantitative imaging methods and phase retrieval techniques, including 4D STEM, electron ptychography and HRTEM exit wavefunction restoration.
For a brief period, she was a Staff Scientist at the electron Physical Science Imaging Centre at Diamond Light Source.
In 2020, she became a Staff Scientist at the Rosalind Franklin Institute, working as an electron microscopy expert in the Correlated Imaging team. At the Franklin, she is developing improved imaging capabilities for studying biological and radiation-sensitive materials. Her current interests lie in cryo-electron ptychography and phase retrieval methods combined with 4D STEM.
My research is focused on method development in crystallography and studies of structure-property relationships in crystalline and amorphous solid-state pharmaceuticals. Of particular interest is the use of advanced computational techniques, such as deep learning, periodic DFT and molecular dynamics simulations to interpret experimental results. In the context of the Erice school on Quantum Crystallography it is worth mentioning that I have developed, together with Anna Hoser (U. Warsaw), an a approach called Normal Mode Refinement which uses periodic DFT calculations as an ansatz for modelling thermal motion against single crystal diffraction data. We have used this model to study the stability of polymorphic crystalline materials. Recently, I have also demonstrated how deep learning can be used for structure determination of weakly scattering crystals.
I was trained as a crystallographer and physical chemist with a masters degree in Chemistry from the University of Copenhagen (UCPH), followed by a Ph.D. in Chemistry from the ESRF synchrotron and UCPH in 2007. After two years of postdoc at UCPH and ESRF, I have been Associate Professor at UCPH. I have been at the Department of Pharmacy since 2017, teaching general chemistry, programming and modelling. I am the proud receiver of the pharmaceutical student's teacher of the year prize in 2024.
I have published 59 peer-reviewed articles and received over 7400 citations. I am the chair of the Danish National Committee for Crystallography and a member of the Executive Committee of the Danish Chemical Society. I am also a co-editor of the IUCr newsletter.
Alke Meents studied chemistry and mineralogy at the University of Bonn (Germany). Due to his interest in X-ray structural analysis, he went on to complete his doctorate in physics at DESY in Hamburg from 2001 to 2005, where he characterized the quality of protein crystals using high-resolution X-ray diffraction.
After a two-year postdoc position at the Swiss Synchrotron SLS in the Macromolecular Crystallography Group, he returned to DESY in 2007, where was responsible for the construction and operation of the PETRA III measuring station P11 for bio-diffraction and imaging and developed new experimental methods for the investigation of microcrystals.
In 2016 Alke moved to the Centre for Free Electron Laser Science (CFEL), where he is heading the group for Biomedical Research with X-rays (FS-BMX). In addition to structure-based drug development with a focus on high-throughput X-ray screening, his group investigates dynamic processes in proteins using the method of serial crystallography. The corresponding measurements are carried out at synchrotron radiation sources as well as at X-ray free electron lasers (XFELs).
Since 2020, he has also been leading the electron diffraction experiments at DESY's linear accelerator REGAE. Similar to experiments at XFELs, the method of ultrafast electron diffraction (UED) at REGAE allows performing time-resolved diffraction experiments on solid samples.
Lukas Palatinus studied mineralogy and geochemistry at the Charles University in Prague. During his PhD. At the University Bayreuth, Germany he focused on the crystallographic analysis of modulated structures. Later, during the post-doc stay at the EPFL, Lausanne, Switzerland, he developed the program Superflip for the solution of the crystallographic phase problem for periodic and aperiodic crystals, using the iterative dual space algorithms.
Since 2009, Dr. Palatinus is the head of the group of electron crystallography at the Institute of Physics of the Czech Academy of Sciences in Prague. He and his co-workers are developing methods for crystal structure analysis from electron diffraction data, with the main focus is on the structure refinement from 3D electron diffraction using the dynamical diffraction theory.
Sarah (known as Sally) Price trained as a theoretical chemist, completing a BA in Natural Sciences (1977) and a PhD (1980 ) at Cambridge University. Her PhD thesis, under the supervision of Anthony Stone, was on model intermolecular pair potentials, mainly to describe the intermolecular forces between two hydrogen molecules. She then went to University of Chicago, as a postdoc working with Jeremy Burdett, before returning to Cambridge to continue work with Anthony Stone on developing anisotropic atom-atom intermolecular potentials from the charge densities of the molecules. After getting a Lectureship at University College London in 1989, her first grant was to adapt a crystal structure modelling code to use a distributed multipole representation of the ab initio charge density for rigid organic molecules. This started the development of DMACRYS which now uses a range of CamCASP intermolecular potentials. Her work on using DMACRYS in organic/pharmaceutical Crystal Structure Prediction lead to her leadership from 2003 of a large consortium project “Control and Prediction of the Organic Solid State” (CPOSS www.cposs.org.uk) in 2004 which developed organic crystal structure and property prediction simulations in collaboration with a range of experimental and computational scientists. This interdisciplinary work with academic and industrial scientists was recognised by the Royal Society of Chemistry’s Interdisciplinary Prize in 2015. She was elected a Fellow of the Royal Society in 2017 as “a practically minded theoretical chemist who has transformed our understanding of the subtle differences in the crystalline organic solid state energy landscape. Her ability to calculate intermolecular forces and hence to predict and then demonstrate new physical forms of organic molecules, such as hitherto unknown polymorphs, has enormous relevance to interdisciplinary work in the pharmaceutical industry. This work is based on her pioneering development of models for the forces between organic molecules from their charge distributions, and the computer codes to use them to simulate organic crystal structures and properties for hundreds of molecular systems.”
Horst Puschmann earned his chemistry degree from Oxford University in 1992. He later pursued his Ph.D. at Victoria University of Wellington, where he focused on transition metal chemistry. Subsequently, he joined Durham University, collaborating with Judith Howard and David Parker before dedicating himself entirely to crystallographic software development. His involvement in the EPSRC project 'Age Concern' led to the creation of olex2.refine, an open-source refinement program based on the cctbx. Simultaneously, Puschmann contributed to developing Olex2, a versatile crystallographic tool.
He is working on the QCrBox project, an integrated crystallographic software and methods platform that will transform the way we access crystallographic methods and data.
Muriel Veron received her Engineering degree and her PhD. in Material Science and Engineering from Grenoble INP, France. After completing her PhD in 1995, she joined the department of Materials Science and Engineering at McMaster University, Canada as a Postdoctoral Research Associate. She became a Professor at Grenoble INP Phelma in 2008. In July 2011, she was awarded APERAM Rene Castro Prize for her contributions in steel phase transformations and alloy design. In the Metal Physics department at SIMaP, her research focuses on the coupling between microstructure and mechanical properties. She works closely with industrial collaborators on fundamental and applied topics. She published more than 120 articles including conference proceedings, animated more that 25 workshop dedicated to cristallography, and supervised 20 PhD students. Muriel Veron has contributed significantly to the development of TEM automated orientation mapping in association with the pioneering work of Dr. Edgar Rauch (CNRS). This tool was coupled with precession electron diffraction, and commercialized under the name of ASTAR (NanoMegas company). It provides the scientific and industrial communities with a new and powerful tool to investigate materials. She is now deputy director of SIMaP laboratory.
After completing a Bachelor of Engineering (Mechatronics) degree at the University of Queensland, Hongyi pursued a PhD in materials engineering, specializing in electron microscopy and semiconductor nanomaterials. He obtained his PhD from UQ in December 2013 and received the Dean’s commendation for academic excellence as well as the best thesis of the year award from the School of Mechanical and Mining Engineering. In February 2014, Hongyi began his postdoctoral fellowship (Wenner-Gren Foundation postdoc award) in Prof. Xiaodong Zou’s group at Stockholm University. In 2015, he initiated the development of MicroED for studying small organic molecules and macromolecules in Zou’s group. Hongyi became a principal investigator in 2018 to further develop and apply electron crystallography methods for studying the structures of small molecules and macromolecules. He received a starting grant from the Swedish Research Council (equivalent to ARC DECRA). In 2018, Hongyi and colleagues solved the first new protein structure using MicroED and demonstrated that it is possible to reveal protein inhibitor binding using MicroED. In 2024, he joined ANU as a senior lecturer (full time). He is also a researcher/principal investigator at Stockholm University (0.2 FTE). Recently, Hongyi became an Australian Research Council Future Fellow.
Xiaodong Zou is a full professor at the Department of Chemistry, Stockholm University. She received her B.Sc. in physics at Peking University in 1984, M. Sc. in metal physics at Beijing University of Science and Technology 1986 and Ph.D. in structural chemistry at Stockholm University in 1995. After a one-year postdoc at Lund University in Sweden, she joined the faculty at Stockholm University in 1996 as an assistant professor, and became professor in structural chemistry in 2005.
Prof. Zou has more than 35 years’ experiences in developments of electron crystallographic methods. She and her coworkers has developed various electron crystallographic methods and software. These include CRISP (1992) for crystallographic image processing of HRTEM/HRSTEM images, ELD (1993) for extraction of quantitative information from electron diffraction patterns, rotation electron diffraction (RED, 2010, 2013), QFocus (2012) for structure projection reconstruction from through-focus HRTEM images, Instamatic for serial electron diffraction (SerialED, 2018, 2023) and serial rotation electron diffraction (SerialRED, 2019). Her group has demonstrated the power of electron crystallography in structure determination of both small molecules (zeolites, metal-organic frameworks, pharmaceuticals) and proteins. Prof. Zou has also made key contributions in design, synthesis and applications of novel porous materials including zeolites and metal-organic frameworks. She has co-authored > 350 scientific publications with h-index 83 and 24495 citations. She has given more than 230 invited talks. She was the director of the first two electron crystallography schools in Erice in 1997 and 2004.
Prof. Zou received several prestigious national awards including the recent IVA Gold Medal in 2024 given by the Royal Swedish Academy of Engineering Sciences. She is a distinguished professor of the Swedish Research Council and a Wallenberg Scholar. She is also a Fellow of the Royal Chemical Society, an elected member of the Royal Swedish Academy of Sciences, and an elected member of the Royal Swedish Academy of Engineering Sciences. She is the main editor of the Electron crystallography section of IUCrJ, the flagship journal of International Union of Crystallography.
Sorbonne University, FR
University of Warsaw, PL
Warning
Unfortunately, there is an increasing number of fraudulent websites and email promotions claiming to offer registration and accommodation services. Please be advised that payment for your attendance can only be processed with the information available within your personal myErice area. Importantly, your accommodation is covered by your participation fee and is handled directly by the organisers. The School organisers have no conventions with any hotels and are in no way responsible for arrangements that you make autonomously.
Please be aware of possible scams
Quantum crystallography (QCr) is a rapidly developing field that combines theory with experiment to understand the fundamental behavior of matter at the atomic and molecular levels. It offers the determination of molecular or crystalline structure with a quality exceeding that obtained by traditional methods of X-ray or electron crystallography. By enriching structural information with a wealth of electronic and bonding information, QCr significantly contributes to rational drug design and engineering of new materials.
During this school, we will provide an accessible and in-depth education in quantum mechanics and related semi-empirical methods, tailored to provide a solid foundation in understanding materials structure, physicochemical properties, and the response of materials to physical changes and experimental probes. The theoretical foundations of crystallographic experiments will be briefly recalled, and the methodology of data collection and analysis for quantum crystallography methods will be presented and trained in detail. Speakers at this school will go beyond just theoretical calculations, to demonstrate the deep interplay between theory and experiment: for example, by showing how experimental observations could be used to restrain or constrain first-principles calculations or otherwise showing how calculations could improve the interpretation of an experimental result.
In keeping with this overall aim, the synergy between theoretical and experimental areas will be highlighted to provide a holistic view of the different fields in Quantum Crystallography. This area of knowledge is going through an important boost in the last years, thanks to new coupled approaches and new communities getting in touch with each other. This school will bring together students from these two communities, feeding this new area of knowledge and letting interdisciplinary grow among the students.
Workshops will provide hands-on tutorials on the use and development of software related to the topics, including the development of required input data, and using case studies.
Additionally, the school will benefit from the synergy with the Electron Crystallography School running in parallel, with several lectures shared between the two schools. This will offer a unique opportunity to explore interdisciplinary applications of crystallography in quantum science and structural research.
With a Phd obtained in Turin, under the supervision of Prof. Cesare Pisani, I dedicated my research to the study and implementation of computational methods for the calculation of the chemical-physical properties of materials. In particular, in the CRYSTAL code, I took care of the interface with Topond, the program written by Carlo Gatti for the topological analysis of the electron density according to Bader, and of its renewed and parallel version. I am currently working in CRYSTAL on (i) developing a BOMD molecular dynamics algorithm, capable of treating NVE, NVT and NPT statistics within the same theoretical framework, and (ii) incorporating the Nudged Elastic Bands (NEB) method for search for transition states.
Nicolas Claiser completed his PhD at the Faculté des Sciences, Université Nancy 1 in 2003 under supervision of Prs Souhassou and Lecomte. His dissertation was focused on magnetic materials for which high resolution X ray and polarized neutron diffractions were applied to explore the interaction mechanisms. He moves then to the Groupe Matière Condensée et Matériaux (GMCM) laboratory at Université de Rennes 1 for a non-permanent assistant professor position, working on electron density measurements of rare-earth complexes. Now he is associate professor at Lorraine Université and works on the development and application of a joint refinement software that allows to combine different experiments in a common experimental model, focusing on magnetic materials.
I did my PhD in Universidad de Oviedo (Spain) and then moved as a Fulbright-RLK fellow at Duke University under the advisory of W. Yang and D. Beratan. During this time I was initially invested in a project for the analysis of the Chemical Universe, which led to two publications, one of them in J. Am. Chem. Soc. Once under my own funding, I returned to the Chemical bond analysis. We introduced a new index, NCI (Non Covalent Interactions) which enables visualization of non covalent interactions, which was also published in J. Am. Chem. Soc (over 2000 citations). I also wrote the program to analyze this index, NCIPLOT. The associated paper was published in 2011 in JCTC and was among the top 10 most read JCTC papers this year. It has received over 1000 citations and more than 8000 downloads.
Funded by the Ministry of Spain for one year, I moved to France, to the Laboratoire de Chimie Theorique (LCT), where some months later I earned a CNRS position. In 2015 I defended my HdR. Since 2018 I am team leader of one of the most historical research lines of the LCT, Chemical Interpretation. Last year, I was finalist for the Dirac medal (2nd place) by the WATOC committee. I am part of the European High Pressure Committee and I have received the European High Pressure Award (2013). In 2015 I was elected member of the European Committee of High Pressure, and since 2018 I became the Secretary.
During these years I have published 97 articles and 10 book chapters. Among these publications, it is worth mentioning 3 JACS, 1 Phys Rev Lett, 1 WIREs, 1 Chem Comm, 1 Chem Sci and 5 Chem Eur J. I also wrote two JCTC papers which entered the 10-most-read of their year of publication. I am in the process of publishing a full book along with A. M. Pendás on Quantum Topology for Springer TCCM series. I have also received an invitation for WIREs in 2020.
I have received 43 invited talks. Those include 1 plenary at the ICQC (2021) as well as 1 keynote at the IUCr (2020) and 3 invitations to WATOC (2014,2017,2020), one to a Solvay workshop and 1 to a Gordon Conferences.
From expertise point of view, I have been the president of the the FWO Chemistry fellowships panel. I have also been part of national panels in Spain, Portugal and Mexico. I have worked as a reviewer for numerous chemistry and physics journals (ACS Catalysis, Chemical Science, JCTC, PCCP, etc.). I was editor of the special Issue on "Understanding structure and reactivity from topology and beyond" in CTC, which lead to me being appointed part of the editorial board of CTC.
I have also been involved in the creation of scientific associations (European Committee of Chemical Bonding, Women Under High Pressure). I have also been very initiatives of women in science. I have created the online database “Women under High Pressure”. This has led to several public conferences and interventions in Conferences and the development of a permanent set of rules to promote women participation in IUCr conferences.
Paulina Dominiak completed her Master in Science with honors in Chemistry (2000) and Biology (2001) at the University of Warsaw. She received her Ph.D. degree in Chemistry in 2005, with honors, from the University of Warsaw. Her supervisor was Prof. Krzysztof Wozniak. Her thesis was dedicated to weak interactions in organic and protein crystals studied with X-ray crystallography, including experimental charge density analysis. During her studies she visited twice NASA Space Flight Center in Huntsville, Alabama, in the US, to work with dr Ewa Ciszak. She did her postdoctoral research under prof. Philip Coppens supervision, at the University at Buffalo, SUNY, in the US. She spent there two years (2005-2006), working firstly on time-resolved crystallography and then in the charge density field, developing a data bank of atomic electron densities, later on, called the University at Buffalo Databank (UBDB). In 2007 she moved back to the University of Warsaw, Chemistry Department, where she got an Assistant Professor position. Here she was further developing the UBDB and working on its applications to X-ray crystallography and structural biology. For that work, she received a habilitation degree in Chemical Sciences in 2013. In 2017 she got the permanent Associate Professor position and three years later, in 2020 she received the Professor title and Full Professor position.
Paulina is leading the Electron Density Modelling Group at the Biological and Chemical Research Center of the University of Warsaw. Her research is focused on quantum crystallography. Her group is developing new electron density modeling methods applicable to X-ray and electron crystallography, structural chemistry, and molecular biology. Her group is developing the MATTS data bank (successor of UBDB) to be used in TAAM refinements and evaluation of electrostatic properties and interaction energies in molecular crystals and protein-ligand complexes. Currently, she concentrates on the introduction of more accurate electron scattering factors to electron crystallography.
Paulina published more than 80 original research papers with an H-index of 28 and >2400 citations. In 2020 she was elected the chair of the IUCr Commission on Quantum Crystallography. She is also elected member of the Committee on Crystallography, Polish Academy of Sciences and one of the co-editors of Acta Cryst. A.
Alison completed her B.Sc. (hons 1) and Ph.D. at the University of Melbourne under the guidance of Bernard Hoskins. Post-Doctoral appointments at the University of Oxford in the Chemical Crystallography Laboratory guided by Keith Prout followed and in addition to X-ray diffraction Alison developed a keen interest in solid state NMR as a probe of molecular dynamics occurring in crystals. Returning to Australia, academic appointments at the University of Melbourne and the Australian National University added studies of diffuse scattering to her repertoire before moving into the field of single-crystal neutron diffraction at ANSTO. Successful application of the Laue method employing the KOALA diffractometer to chemical applications resulted in the opportunity to build a new instrument which among other applications is delivering high resolution benchmark structures for validation of quantum crystallography methods.
Alex Eggeman studied for his undergrdaute degree and his doctorate at the University of Oxford. After this he had postdoctoral positions at Carnegie Mellon university and the University of Cambridge before being awarded a Royal Society Univeristy Research Fellowship. He is now Senior lecturer in Materials Characterisation at the University of Manchester. Alex has previously been involved with the European Crystallography association and the American Microscopy Society and currently is treasurer of the Electron Microscopy and Analysis group of the UK Institute of Physics.
Throughout his career Alex has explored the possibilities of using advanced electron diffraction and electron microscopy techniques for the study of materials crystal structure and microstructure. He worked extensively on the use of precession electron diffraction to mitigate the effects of dynamical scattering and also studied thermal diffuse electron scattering. Later he developed data-science approaches to analysis of scanning electron diffraction data. He has worked across diverse materials systems from worm-silk to multiferroic oxides to aerospace alloys.
Dr. Nicholas Francia is a researcher at the Cambridge Crystallographic Data Centre (CCDC) with expertise in Computational Chemistry and Crystal Structure Prediction (CSP). During his PhD at University College London, he performed Molecular Dynamics and Metadynamics simulations on CSP-generated structures to address the overprediction problem typical of these methods. He later joined the CCDC, where he assisted with the organization and data analysis of the 7th CSP Blind Test of Molecular Crystals and contributed to the development of the CCDC software, with a focus on structure similarity algorithms.
Alessandro Genoni received his Ph.D. in Chemical Sciences from the University of Milan (Italy) in 2006. After two post-doctoral experiences (one in Kenneth M. Merz Jr.’s group at the “Quantum Theory Project” (QTP) of the University of Florida (USA), and another one in Giorgio Colombo’s group at the “Institute of Chemistry of Molecular Recognition” (ICRM) of the Italian CNR (Milan, Italy)), from October 2011 to June 2024 he was permeant CNRS researcher at the Laboratory of Theoretical Physics and Chemistry of the University of Lorraine (Metz & Nancy, France). Since July 2024 he has been Associate Professor at the Department of Chemistry, Materials and Chemical Engineering “Giulio Natta” of the “Politecnico di Milano” (Milan, Italy). His main research interests concern the extensions and the application of the X-ray restrained wave function approach as well as the development and application of new quantum chemistry methods, mainly based on extremely localized molecular orbitals.
J-M Gillet earned a PhD in physics under the supervision of P. J Becker at the University of Paris in quantum modelling (refinement of wave-function model from Compton scattering data). He then moved to the USA to work with J. Hastings and C-C Kao at the National Synchrotron Light Source (N.Y). On his return to France he became an assistant professor at Gustave Eiffel Univ. before settling at Ecole CentraleSupelec, Paris-Saclay Univ. There, he became a full professor and chaired the physics dept for more than 10 years. He mainly teaches quantum and statistical physics at BSc and MSc levels. From this experience, he wrote the three-volume set of textbooks "Application-Driven Quantum and Statistical Physics" for World Scientific.
His research works primarily concern two aspects of quantum physics and chemistry. As a collaboration, he explored several ab-initio methods to interpret high-resolution X-ray and polarised neutron diffraction experimental data. However, his central activity aims to combine data from different scattering techniques to reconstruct key quantum objects such as 1-electron reduced Density matrices.
Simon Grabowsky studied chemistry at Free University of Berlin and received his doctoral degree from the same institution in 2011 before he went to the University of Western Australia (UWA) in Perth for a postdoctoral stay with Professors Mark Spackman and Dylan Jayatilaka. Simon became Assistant Professor at UWA in early 2014 but left later in the same year to take on an Emmy Noether fellowship of the German Research Foundation (DFG) which allowed him to be head of a research group at the University of Bremen, Germany. In 2015, he received the title “Professor” from the University of Bremen, and in 2019 he habilitated in physical chemistry. Since August 2019, Simon is a private docent and permanent research group leader in chemistry at the University of Bern. He is heading the X-ray laboratory in Bern and is President of the Swiss Society for Crystallography since September 2024.
Anna Hoser completed her PhD at the Faculty of Chemistry at the University of Warsaw, where her dissertation focused on methods for modeling hydrogen atoms during the refinement of experimental electron density measurements. Subsequently, she worked as a postdoctoral researcher in Professor Anders Ø. Madsen's group at the Department of Chemistry, University of Copenhagen, where she focused on lattice dynamics and dynamic quantum crystallography. Currently, she is working at her alma mater, the Faculty of Chemistry at the University of Warsaw, where she leads a research group dedicated to further development of normal mode refinement.
Bo Brummerstedt Iversen is Professor of chemistry at Aarhus University (AU). He is VILLUM Investigator and Director of the ESS Lighthouse SMART.
He obtained his PhD degree from AU in 1995 with Finn Krebs Larsen (including one year with Philip Coppens at SUNY@Buffalo), and following a post doc period at University of California in Santa Barbara with Galen Stucky he returned to AU in 1998 and eventually became Full Professor and Chair of Inorganic Chemistry in 2004. He is the only Danish scientists holding both a Doctor of Science degree (AU, 2002) and a Doctor of Technology degree (DTU, 2010).
He is PI on the DanMAX and SINCRYS beamline projects at MAX4, and has e.g. served as General Secretary and Treasurer of the International Union of Crystallography, member of the Scientific Advisory Council of ESS and Board member of MAX IV. He is a Fellow of the Royal Danish Academy of Science and Letters, and awards include the Queen Margrethe II Science Prize, the Danish Elite Researcher Award, the Grundfos Prize and the AU Science Prize. He was Knighted by Queen Margrethe II of Denmark in 2015.
Iversen has been single responsible supervisor on 61 PhD degrees, 108 Master degrees and 98 bachelor degrees. He has published ~575 peer review papers (H~86, 28000 citations). Since 2000 he has been lecturer and course responsible for first year General Chemistry and second year Materials Chemistry.
Dylan Jayatilaka was educated at the University of Western Australia, and at
Cambridge University, under Nicholas Handy, in Quantum Chemistry and
theoretical spectroscopy, where he was concerned with electromechanical
anharmonicity. He did post doctoral studies at NASA Ames Research Center,
where developed open-shell perturbatoion theories. On returning to UWA
he transitioned to modelling X-ray and Polarised Neutron Diffraction experiments,
and was involved with Mark Spackman in crystal structure representation and
prediction (the CrystalExplorer program) eventually leading to techniques for
"experimental" wavefunction refinement, which forms the backbone of modern
Quantum Crystallography.
Work experience:
2011- CNRS Director of research at CRM2 laboratory.
Cristallographie, Résonance Magnétique & Modélisations.
Université de Lorraine. Nancy. France.
1996-2011 CNRS Researcher at LCM3B Laboratory (now CRM2). Nancy.
Laboratoire Cristallographie, Modélisation Matériaux Minéraux & Biologiques.
1995-96 Postdoctoral researcher at AFMB – CNRS -CNRS, Marseille. France
Architecture Fonction Molécules Biologiques
1993-95 Postdoctoral researcher at Yale University, New Haven CT USA.
Mol. Biol. Biophys. Dpt. Laboratory of Pr. T.A. Steitz.
Since 2018 Editor at Journal of Molecular Structure, Elsevier; 2024-: Editor in chief
Scientific Interests:
charge density analysis, crystallographic software, electron density database development, electrostatics, interaction energy, physical chemistry, crystallization, crystal engineering, protein crystallography, enzyme catalysis, molecular recognition.
Florian Kleemiss obtained his Masters' degree at the Univeristy of Bremen, Germany and obtained his PhD at the University of Bern, Switzerland in 2020. After a 2-year Post-Doc stay as a Walter-Benjamin Fellow of the DFG in Regensburg, Germany he received a call as a Juniorprofessor at the RWTH Aachen University, Germany.
His research is focused on the development of user-friendly advanced structural refinement methods and software, as well as the usage of diffraction techniques as a tool to understand the relation between electron density distributions and derived properties. His software framework NoSpherA2 interfaces quantum crystallographic approaches into the Software Olex2. The applied methods range from chemical bonding analysis on "experimental" wavefunctions to the development of new calculation approaches for ab initio wavefunctions informed by the benchmark against diffraction experiments.
Jiri Klimes studied Physics at Charles University in Prague and received his Ph.D. in Chemistry at the University College London in 2011 under the supervision of prof. Angelos Michaelides. His thesis focused on testing the accuracy of density functional theory methods for the calculation of adsorption energies of molecules on surfaces. After a one year postdoc at the same place he went to University of Vienna for a postdoctoral stay with prof. Georg Kresse. During his stay in Vienna he studied advanced density functional theory approximations and contributed to their implementation in the VASP code. He then returned to the Czech republic and worked at J. Heyrovsky Institute of Physical Chemistry as a Marie Sklodowska Curie fellow and as an independent researcher at Charles University. His research focuses on understanding the reliability of different theoretical approaches for the prediction of binding energies between molecules in clusters or solids or between molecules and solids. The work within his group involves testing accuracy of post-Hartree-Fock or density functional theory approaches. Moreover, it includes assessment of precision loss of the energies due to various numerical or theoretical approximations made in the calculations.
Lennard Krause is an early-career researcher at Aarhus University in Denmark as well as the project manager for the upcoming SINCRYS beamline at MAX IV Laboratory in Lund, Sweden. He is an experienced chemical crystallographer specialized in single-crystal X-ray diffraction (SCXRD) instrumentation and data assessment. In 2017 he obtained his PhD in chemistry from the University of Göttingen under the supervision of Prof. Dietmar Stalke. The research focus was put on the understanding and analysis of systematic errors in SCXRD experiments. During this work he developed routines and monitoring software to help to obtain accurate and high-resolution data using both synchrotron light and laboratory X-ray sources. As well in 2017 he joined Jacob Overgaard at Aarhus University as a postdoc to construct an ultra-low temperature diffractometer to help the research group study single-molecule magnets above and below their blocking temperature to understand their magnetic behavior. Later in 2019 he switched to the group of Prof. Bo B. Iversen to determine the feasibility and develop the application of X-ray free electron lasers to study small unit-cell systems at ultra-fast timescales to understand structural changes upon electronic transitions. In 2022 he started the conceptual design of SINCRYS, a highly automated and state-of-the-art SCXRD materials science beamline at MAX IV. The instrument is dedicated to small unit-cell systems and aims at mimicking the efficiency and productivity of modern life-science beamlines. The project is currently in the procurement phase and first light is anticipated for early 2026.
Anna Krawczuk is currently a Junior Professor at the Institute of Inorganic Chemistry, University of Goettingen combing experimental and theoretical methods to quantify structure-property correlation of optically active materials. She completed her PhD in Chemistry at Jagiellonian University in Krakow, where she investigated chirality in crystal structures by means of directional optical activity and experimental electron density distribution studies. After her PhD, she held a post-doctoral position at the University of Bern, where she developed the PolaBer software, a tool for calculating atomic polarizabilities in condensed matter and estimation of linear optical properties of materials. Developed software served as a starting point to build up a database for fast and accurate prediction of optoelectronic properties of crystalline materials. Currently she is involved in further development of group polarizability-based database, GruPol, with the main focus on predicting electrostatic properties of macromolecules including polarization effects.
Piero Macchi (b. 1970) obtained a Master of Science in Chemistry (1994) and a PhD in Chemical Science (1999) from the University of Milan. He has been post doc research assistant at the University of Aarhus (1999-2000) with a grant of the DANSYNK (Danish Institute for research with Synchrotron). He returned to the University of Milan as researcher and aggregate professor (2002-2008) and later moved to the University of Bern as group leader of the Chemical Crystallography (2009-2019) where he also obtained the Habilitation in Chemical Crystallography (2009). He later move to the Polytechnic of Milan (2019-) as associate professor and was promoted to full professor in 2022. Piero Macchi has been chair of the special interest group on charge, spin and momentum density of the European Crystallographic Association (2011-2014) and of the commission on charge spin and momentum density of the IUCr (2014-2017). He has organized two Gordon Conferences on Electron Distribution and Chemical Bonding (2010, 2013), several schools and workshops and co-organized the 5th European Charge Density Meeting (2008), the European Crystallographic Meeting (2016), the first edition of the Erice course on quantum crystallography (2018), as well as many national meetings.
His research interests encompasses several areas of crystallography, physical chemistry and inorganic chemistry: chemical bonding analysis in metal complexes and clusters, opto-electronic properties of organic and metal-organic materials, chemical bonding and reactions in solids at high pressure, spintronics materials and quantum computing.
My research is focused on method development in crystallography and studies of structure-property relationships in crystalline and amorphous solid-state pharmaceuticals. Of particular interest is the use of advanced computational techniques, such as deep learning, periodic DFT and molecular dynamics simulations to interpret experimental results. In the context of the Erice school on Quantum Crystallography it is worth mentioning that I have developed, together with Anna Hoser (U. Warsaw), an a approach called Normal Mode Refinement which uses periodic DFT calculations as an ansatz for modelling thermal motion against single crystal diffraction data. We have used this model to study the stability of polymorphic crystalline materials. Recently, I have also demonstrated how deep learning can be used for structure determination of weakly scattering crystals.
I was trained as a crystallographer and physical chemist with a masters degree in Chemistry from the University of Copenhagen (UCPH), followed by a Ph.D. in Chemistry from the ESRF synchrotron and UCPH in 2007. After two years of postdoc at UCPH and ESRF, I have been Associate Professor at UCPH. I have been at the Department of Pharmacy since 2017, teaching general chemistry, programming and modelling. I am the proud receiver of the pharmaceutical student's teacher of the year prize in 2024.
I have published 59 peer-reviewed articles and received over 7400 citations. I am the chair of the Danish National Committee for Crystallography and a member of the Executive Committee of the Danish Chemical Society. I am also a co-editor of the IUCr newsletter.
Alke Meents studied chemistry and mineralogy at the University of Bonn (Germany). Due to his interest in X-ray structural analysis, he went on to complete his doctorate in physics at DESY in Hamburg from 2001 to 2005, where he characterized the quality of protein crystals using high-resolution X-ray diffraction.
After a two-year postdoc position at the Swiss Synchrotron SLS in the Macromolecular Crystallography Group, he returned to DESY in 2007, where was responsible for the construction and operation of the PETRA III measuring station P11 for bio-diffraction and imaging and developed new experimental methods for the investigation of microcrystals.
In 2016 Alke moved to the Centre for Free Electron Laser Science (CFEL), where he is heading the group for Biomedical Research with X-rays (FS-BMX). In addition to structure-based drug development with a focus on high-throughput X-ray screening, his group investigates dynamic processes in proteins using the method of serial crystallography. The corresponding measurements are carried out at synchrotron radiation sources as well as at X-ray free electron lasers (XFELs).
Since 2020, he has also been leading the electron diffraction experiments at DESY's linear accelerator REGAE. Similar to experiments at XFELs, the method of ultrafast electron diffraction (UED) at REGAE allows performing time-resolved diffraction experiments on solid samples.
Lukas Palatinus studied mineralogy and geochemistry at the Charles University in Prague. During his PhD. At the University Bayreuth, Germany he focused on the crystallographic analysis of modulated structures. Later, during the post-doc stay at the EPFL, Lausanne, Switzerland, he developed the program Superflip for the solution of the crystallographic phase problem for periodic and aperiodic crystals, using the iterative dual space algorithms.
Since 2009, Dr. Palatinus is the head of the group of electron crystallography at the Institute of Physics of the Czech Academy of Sciences in Prague. He and his co-workers are developing methods for crystal structure analysis from electron diffraction data, with the main focus is on the structure refinement from 3D electron diffraction using the dynamical diffraction theory.
Research profile focused on fundamental aspects in the theory of chemical bonding in real space after my postdoc in Canada with late Prof. Richard Bader. Our research group in Oviedo is con-sidered as one of the pillars in the development of new ideas in quantum chemical topology (QCT). I have the firm conviction that the theory of chemical bonding has to be reformulated in terms of orbital invariant quantities, independent of the underlying computational method used to obtain them. In the last 10 years we have worked in three major extensions of QCT that are starting to be well-known. In the first one, we proposed a theory of interacting quantum atoms (IQA) that provides an exact partition of the molecular energy into ionic and covalent interac-tions. A cornerstone of this theory is the quantitative identification of covalent energies with ex-change-correlation contributions in real space. In this way, ambiguous chemical concepts ac-quire a physically sound foundation. We are developing a revision of the theory of chemical bond in terms of the statistics of the distributions of electrons in real space (EDF). Chemical bonds in this formulation appear as the result of the statistical dependence between the electron populations of two or more spatial regions (two- or multi-center bonding). In the long run, our aim is the unification of QCT/IQA/EDF in a self-contained interpretation of the chemical bond that might be easily incorporated to the standard electronic structure codes. This implies increas-ing the computational efficiency of our proprietary codes, together with invading new fields, like those of biological systems or the nature of the chemical bond in excited states.
Sarah (known as Sally) Price trained as a theoretical chemist, completing a BA in Natural Sciences (1977) and a PhD (1980 ) at Cambridge University. Her PhD thesis, under the supervision of Anthony Stone, was on model intermolecular pair potentials, mainly to describe the intermolecular forces between two hydrogen molecules. She then went to University of Chicago, as a postdoc working with Jeremy Burdett, before returning to Cambridge to continue work with Anthony Stone on developing anisotropic atom-atom intermolecular potentials from the charge densities of the molecules. After getting a Lectureship at University College London in 1989, her first grant was to adapt a crystal structure modelling code to use a distributed multipole representation of the ab initio charge density for rigid organic molecules. This started the development of DMACRYS which now uses a range of CamCASP intermolecular potentials. Her work on using DMACRYS in organic/pharmaceutical Crystal Structure Prediction lead to her leadership from 2003 of a large consortium project “Control and Prediction of the Organic Solid State” (CPOSS www.cposs.org.uk) in 2004 which developed organic crystal structure and property prediction simulations in collaboration with a range of experimental and computational scientists. This interdisciplinary work with academic and industrial scientists was recognised by the Royal Society of Chemistry’s Interdisciplinary Prize in 2015. She was elected a Fellow of the Royal Society in 2017 as “a practically minded theoretical chemist who has transformed our understanding of the subtle differences in the crystalline organic solid state energy landscape. Her ability to calculate intermolecular forces and hence to predict and then demonstrate new physical forms of organic molecules, such as hitherto unknown polymorphs, has enormous relevance to interdisciplinary work in the pharmaceutical industry. This work is based on her pioneering development of models for the forces between organic molecules from their charge distributions, and the computer codes to use them to simulate organic crystal structures and properties for hundreds of molecular systems.”
Horst Puschmann earned his chemistry degree from Oxford University in 1992. He later pursued his Ph.D. at Victoria University of Wellington, where he focused on transition metal chemistry. Subsequently, he joined Durham University, collaborating with Judith Howard and David Parker before dedicating himself entirely to crystallographic software development. His involvement in the EPSRC project 'Age Concern' led to the creation of olex2.refine, an open-source refinement program based on the cctbx. Simultaneously, Puschmann contributed to developing Olex2, a versatile crystallographic tool.
He is working on the QCrBox project, an integrated crystallographic software and methods platform that will transform the way we access crystallographic methods and data.
Paul Niklas Ruth is a Research Software Engineer at Durham University, where he is currently working as the crystallographic specialist on the QCrBox project. His PhD was obtained with "summa cum laude" from the Stalke group in Göttingen. During his doctoral studies, he focused on increasing the accuracy of Hirshfeld atom refinement (HAR) by enabling the use of periodic PAW calculations as its basis. He applied this increased accuracy to method and hardware benchmarking, in addition to more established non-periodic HAR and Hansen-Coppens multipole-based methods.
At the Quantum Crystallography School, Ruth will be introducing QCrBox, an integrated toolbox designed to address complex challenges in quantum crystallography. This project aims to streamline the execution and interaction of quantum crystallographic software, making the entire workflow more accessible to researchers in the field.
Ulf Ryde received his Ph.D. in biochemistry from Lund University, Sweden, under the supervision of Prof. G. Pettersson in 1991. He then moved into the field of computational chemistry at the same university as a postdoctoral fellow of Prof. Björn Roos. He became a docent in 1996 and a full professor in 2004. From 2001 to 2007 he had a senior research position at the Swedish Research Council. He has published over 315 articles. He studies the structure and function of proteins, in particular metalloproteins, such as nitrogenase, particulate methane monooxygenase, lytic polysaccharide monooxygenase, superoxide dismutases and hydrogenases. He has developed combined quantum mechanical and molecular mechanical (QM/MM) methods for an accurate treatment of environmental effects, e.g., using accurate MM force fields with multipole expansions and anisotropic polarization, and combinations of QM/MM with experimental approaches, such as X-ray and neutron crystallography, cryogenic electron microscopy, NMR, and extended X-ray absorption fine structure spectroscopy. He also studies and develops methods to calculate ligand-binding affinities, in particular free-energy perturbation.
University of Manchester, UK
Istituto Italiano di Tecnologia, Pisa, IT
Helmholtz Centre for Infection Research, Braunschweig, DE
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In recent years, electron crystallography has undergone a tremendous development from a niche technique to an established method of structure analysis standing in line with x-ray and neutron crystallography. The technique continuously gains in popularity, covering new applications and developing new methodologies, thus requiring new experts with very specialized interdisciplinary knowledge of electron scattering and crystallography.
Consequently, the primary focus of the school is to provide comprehensive education on the workflow of the 3D ED/MicroED technique, covering various aspects of data collection, processing, and structure analysis. Students will acquire hands-on experience in structure analysis using electron diffraction data, thereby gaining a broad perspective on adjacent experimental and theoretical methods. With a diverse range of examples, we will explore all materials classes, including inorganic, organic and macromolecules. Additionally, we will demonstrate approaches for addressing unconventional structural problems.
A pivotal topic of the school will be the physics of electron scattering, including its implications for structure analysis, such as dynamical refinement. A central part of the program will be fundamental crystallographic education including the modern crystallographic methods of structure analysis and relevant software, which will be covered explicitly in dedicated lectures and tutorials.
In addition to teaching state-of-the-art crystallographic structure analysis with electrons, the program will explore emerging topics in electron scattering that may shape the future of structural science. The scope extends beyond 3DED to cover future trends such as 4D-STEM, ptychographic methods, structural dynamics and the analysis of disordered and amorphous structures with electrons.
Additionally, the school will benefit from the synergy with the Quantum Crystallography School running in parallel, with several lectures shared between the two schools. This will offer a unique opportunity to explore interdisciplinary applications of crystallography in quantum science and structural research.
Philippe Boullay obtained his PhD in Materials Chemistry in 1997 from the University of Caen, France, where he carried out research at the Laboratory of Crystallography and Materials Science (CRISMAT). His thesis focused on the synthesis and structural characterisation of new transition metal oxides with modulated structure. After his PhD, he spent two years as a postdoctoral researcher, first at the Department of Inorganic Chemistry at Stockholm University, then at the Electron Microscopy Laboratory for Materials Research (EMAT) at the University of Antwerp.
In 1999, he obtained a permanent research position at the CNRS Science of Ceramic Processing and Surface Treatments (SPCTS) laboratory in Limoges, where his research focused on structural characterisation and phase transitions in ferroelectric materials. In 2006, he joined the CRISMAT laboratory in Caen, where he pioneered the application of electron crystallography techniques, including 3D electron diffraction (3D ED) methods, to the structural analysis of complex functional materials at the nanoscale.
With a wealth of experience in scientific research, he actively collaborates with colleagues from a variety of disciplines and enjoys mentoring students.
Petr Brazda studied inorganic chemistry at the Charles University in Prague. During his PhD. under co-direction at the Charles University in Prague and Univesite Louise Pasteur, Strasbourg, he focused on sol-gel chemistry. He studied a system of Fe2O3 nanoparticles embedded in silica with the emphasis on directing the Fe2O3 polymorphism.
Since 2014, Dr. Brazda is a member of L. Palatinus group of electron crystallography at the Institute of Physics of the Czech Academy of Sciences in Prague. He focuses on electron crystallography of molecular crystals. He is also involved in the development of methods for electron crystallography.
Hamish completed in his PhD at The University of Melbourne in Australia in condensed matter physics in 2016 which mainly looked at novel ionisation based techniques in electron microscopy. During postdoctoral positions at the School of Physics and Astronomy at Monash University and the National Centre for Electron Microscopy at Lawrence Berkeley National Laboratory in California, USA, he researched ways to better reconstruct atomic resolution specimen information from the then emerging 4D-STEM technique. He joined the Bio21 Molecular Science and Biotechnology Institute in late 2020 where he is currently a senior research fellow in cryogenic electron microscopy for structural biology.
His current research interests include the physics of electron scattering, cryogenic electron microscopy for structural biology and new computational techniques for reconstructing objects from electron microscopy data. Hamish is a skilled scientific communicator and capable instructor, who enjoys working collaboratively with colleagues across varied disciplines and supervising students. Beyond the lab, Hamish is an avid long-distance trail runner, a wilderness enthusiast and a volunteer firefighter with the Country Fire Authority (CFA).
Dr. Benedetta Carrozzini (BC) received her M.Sc. Degree in Geological Sciences with honors from Bari University in 1987, followed by a Ph.D. in Earth Sciences from the same institution in 1992. Between 1993 and 2000, she carried out post-doctoral research activities and served as visiting scientist at the Institute for Crystallographic Methodologies Development (IRMEC) of the National Research Council (CNR), under the supervision of Prof. C. Giacovazzo.
In 2001, BC obtained a permanent position as a staff researcher at the Institute of Crystallography (IC-CNR) in Bari. Since 2009, she has served as the Unit Leader for CNR's research activities focused on the “Development and application of crystallographic methods for structure determination of molecules, with different nature and complexity, by single crystal (X-rays and electron) diffraction data”.
BC’s research focuses on developing innovative methodologies to enhance the structure determination process of materials with varying chemical compositions and structural complexities, spanning from small organic and inorganic compounds to nucleic acids and proteins. The primary goal is to optimize phasing methods, including Ab Initio approaches like Direct Method and Patterson Deconvolution Techniques, as well as Molecular Replacement, by implementing new theories and algorithms into crystallographic software for the scientific community.
She is a co-author of the widely adopted crystallographic software packages SIR, Il Milione, and EXPO which are designed for automated structure determination using diffraction data from single crystals or microcrystalline powders.
Another aspect of BC’s research involves analyzing experimental data to characterize small compounds and macromolecules using X-ray and Micro-ED crystallographic techniques, alongside advanced expertise in Electron Density Modification (EDM/DEDM), structure refinement through Fourier analysis, Automated Model Building, and protein crystallography.
The acquired expertise empowers BC to actively participate in multiple research initiatives. She was involved in several research projects, including ongoing ones, and served as Work-Task Leader for the H2020 FET-OPEN AMECRYS Project (2016–2021). In 2016 she was a visiting scientist at the KNU Creative BioResearch Group in Daegu, South Korea, at the invitation of Prof. E. di Luccio.
From 2008 to 2011 BC served as Effective Member of the IUCr Crystallographic Computing Commission, and subsequently worked as a Consultant for the following three years.
She presented several communications at (national and international) meetings and workshops and lectures at international training schools; in many cases she served on their respective scientific and organizing committees.
BC is co-author of over 85 scientific publications in high impact factor international peer-reviewed journals (Scopus H-index: 23).
Corrado Cuocci received his degree in Chemistry from the University of Bari, where he continued his studies as a research fellow under the supervision of Professor Carmelo Giacovazzo. In 2008, he joined the Institute of Crystallography of the National Research Council as a permanent researcher. His research activities have focused on the development and the application of innovative methodological and computing tools devoted to the interpretation of the experimental single crystal and powder diffraction information. His contributions to the field are evident in his co-authorship of the crystallographic computing programs EXPO, SIR, QualX, and OChemDb.
Paulina Dominiak completed her Master in Science with honors in Chemistry (2000) and Biology (2001) at the University of Warsaw. She received her Ph.D. degree in Chemistry in 2005, with honors, from the University of Warsaw. Her supervisor was Prof. Krzysztof Wozniak. Her thesis was dedicated to weak interactions in organic and protein crystals studied with X-ray crystallography, including experimental charge density analysis. During her studies she visited twice NASA Space Flight Center in Huntsville, Alabama, in the US, to work with dr Ewa Ciszak. She did her postdoctoral research under prof. Philip Coppens supervision, at the University at Buffalo, SUNY, in the US. She spent there two years (2005-2006), working firstly on time-resolved crystallography and then in the charge density field, developing a data bank of atomic electron densities, later on, called the University at Buffalo Databank (UBDB). In 2007 she moved back to the University of Warsaw, Chemistry Department, where she got an Assistant Professor position. Here she was further developing the UBDB and working on its applications to X-ray crystallography and structural biology. For that work, she received a habilitation degree in Chemical Sciences in 2013. In 2017 she got the permanent Associate Professor position and three years later, in 2020 she received the Professor title and Full Professor position.
Paulina is leading the Electron Density Modelling Group at the Biological and Chemical Research Center of the University of Warsaw. Her research is focused on quantum crystallography. Her group is developing new electron density modeling methods applicable to X-ray and electron crystallography, structural chemistry, and molecular biology. Her group is developing the MATTS data bank (successor of UBDB) to be used in TAAM refinements and evaluation of electrostatic properties and interaction energies in molecular crystals and protein-ligand complexes. Currently, she concentrates on the introduction of more accurate electron scattering factors to electron crystallography.
Paulina published more than 80 original research papers with an H-index of 28 and >2400 citations. In 2020 she was elected the chair of the IUCr Commission on Quantum Crystallography. She is also elected member of the Committee on Crystallography, Polish Academy of Sciences and one of the co-editors of Acta Cryst. A.
Alex Eggeman studied for his undergrdaute degree and his doctorate at the University of Oxford. After this he had postdoctoral positions at Carnegie Mellon university and the University of Cambridge before being awarded a Royal Society Univeristy Research Fellowship. He is now Senior lecturer in Materials Characterisation at the University of Manchester. Alex has previously been involved with the European Crystallography association and the American Microscopy Society and currently is treasurer of the Electron Microscopy and Analysis group of the UK Institute of Physics.
Throughout his career Alex has explored the possibilities of using advanced electron diffraction and electron microscopy techniques for the study of materials crystal structure and microstructure. He worked extensively on the use of precession electron diffraction to mitigate the effects of dynamical scattering and also studied thermal diffuse electron scattering. Later he developed data-science approaches to analysis of scanning electron diffraction data. He has worked across diverse materials systems from worm-silk to multiferroic oxides to aerospace alloys.
Dr. Nicholas Francia is a researcher at the Cambridge Crystallographic Data Centre (CCDC) with expertise in Computational Chemistry and Crystal Structure Prediction (CSP). During his PhD at University College London, he performed Molecular Dynamics and Metadynamics simulations on CSP-generated structures to address the overprediction problem typical of these methods. He later joined the CCDC, where he assisted with the organization and data analysis of the 7th CSP Blind Test of Molecular Crystals and contributed to the development of the CCDC software, with a focus on structure similarity algorithms.
Mauro Gemmi is a physicist. He has got his PhD in physics from Bologna university with a thesis on "Crystal structure analysis by electron diffraction: strategies and applications" in 2000. Since 2001 he has worked in several electron microscopy labs in Europe (Stockholm University, Milan University, Institut Néel Grenoble) becoming one of the maximum experts in the application of electron diffraction to structure solution problems. Since the end of 2010 he has been responsible of the TEM laboratory of the Center of Nanotechnology Innovation@NEST a center of the Istituto Italiano di Tecnologia (IIT) network in Pisa Italy. From august 2015 to august 2021 he has been coordinator of the center. He is now principal investigator of the Electron Crystallography research line of III at the Center for Materials Interfaces in Pontedera, Italy. He was among the first scientists to extensively use precession electron diffraction for solving crystal structures and is now leading a TEM laboratory which is a reference center for 3D electron diffraction. His main research goal has always been to apply electron diffraction to structural problems in any field of crystallography. At the moment he is developing low dose 3D ED methods to investigate beam sensitive materials like organics and hybrid crystals. His scientific dream is to see electron diffractometers entering every crystallographic lab. From 2015 to 2018 he has been chairman of the SIG04 on Electron Crystallography of the European Crystallographic Association. He is member of the Italian Crystallography Association (AIC) and of the Mineralogical Society of America and he is chair of the Electron Crystallography Commission of the IUCr.
Tatiana Gorelik earned her Master of Science in Chemistry in 1996 from Novosibirsk State University, Russia, and completed her PhD in 2002 at Jena University, both with a focus on transmission electron microscopy of diverse materials systems.
Throughout her career, Tatiana has maintained a dedicated focus on electron microscopy, which with the time has deviated to electron crystallography. During her time in Mainz, she played a pivotal role in the development of the Automated Diffraction Tomography (ADT) method, marking a significant milestone in 3D electron diffraction techniques. She has also been a pioneer in the field of ab-initio structure analysis of organic materials using 3D electron diffraction data. Presently, her research is centred on the structural analysis of new drugs using advanced electron diffraction techniques.
Tatiana is an active member of the European crystallographic community, where she organizes international schools and workshops on electron crystallography throughout Europe. Currently she is a chair of the special interest group for Electron Crystallography (SIG4) of ECA, a member of the Commission on Electron Crystallography of IUCr, and a founding member and a chair of ELECTRA e.V. – association for the advancement of electron crystallography.
Tim Gruene studied physics at the Technische Hochschule Karlsruhe and carried out his final project at the Imperial College London with Stephen Curry.
For his PhD, he joined the Mueller group at the EMBL Outstation Grenoble to study the crystal structure of ISWI.
In 2003, Tim joined George Sheldrick's group at the University of Goettingen, first as postdoc, later as senior scientist. As postdoc, he developed the program KNUSPR, a tool for the automated building of nucleic acids.
After a short sabbatical at the Australian Synchrotron, Tim turned towards chemical crystallography with focus on validation and challenging structures. In 2015, Tim moved to the Paul Scherrer Institute (PSI) to work on electron diffraction of small molecules. The nanoArgovia project A3EDPI (Applicability of 3D Electron Diffraction for the Pharmaceutical Industry) contributed to the public awareness of electron diffraction in the chemical community.
Since 2019, Tim has been head of the Core Facility Crystal Structure Analysis at the University of Vienna. The Core Facility runs two electron diffractometers with focus on the improvement of ED data quality with better data collection and data analysis.
Joke Hadermann studied Physics at the University of Antwerp, followed by a Ph.D. in transmission electron microscopy on the fluorinated high-Tc superconductors. After a postdoc at CRISMAT in Caen, she became full professor at the University of Antwerp, within the laboratory EMAT. Joke is on the editorial board of of the IUCr journal Acta Crystallographica B, Journal of Solid State Chemistry and SpringerBriefs in Crystallography. She has been a member (and is still consultant) of the IUCr Commissions on Electron Crystallography, on Aperiodic Crystals and on Mathematical and Theoretical Crystallography and was in the executive commission of the European Crystallographic Association. While first focussed on atomic resolution imaging and spectroscopy, Joke drifted via precession electron diffraction to 3DED. Currently, she is focussed on combining 3DED with different in situ experiments. Her research involves the structure determination of a wide variety of inorganic materials, including, but not restricted to, perovskites, battery materials, solid oxide fuel cell electrodes and MOFs.
Dominique Housset is a structural biologist. He has got his PhD in physics from Grenoble University, with a thesis on molecular dynamics simulations of uteroglobin and uteroglobin-progesterone complexes, in January 1990. Then, he studied macromolecular X-ray crystallography at the National Cancer Institute, Frederick, MD, USA, working on the crystal structure of BPTI mutants and bacterial asparaginases, in Alexander Wlodawer’s team. At the end of 1991, he moved back to Grenoble and was hired by the French alternative energies and atomic energy commission (CEA) to develop protein X-ray crystallography, in the Juan Fontecilla-Camps team. He worked on the crystal structure of scorpion and snake toxins at very high resolution, ferredoxin, 17β-hydroxysteroide-dehydrogenase and murine T cell receptors. In 2003, he became a PI, leading several projects essentially focussed on structural immunology, deciphering the interaction between T cell receptors and peptide antigens presented the MHC molecule, in order to understand some of the structural bases of the cellular immune response. In 2017, he decided to switch from X-ray to electron diffraction and initiated the development of 3D electron diffraction (3D ED) applied to macromolecular nano-crystals in Guy Schoehn’s team at IBS. Since then, and thanks to both the acquisition of a hybrid-pixel electron detector and several collaborations, he has successfully applied electron diffraction on protein nanocrystals and other beam sensitive crystalline materials such as MOFs. He now wishes to popularize the use of 3D ED in structural biology. Besides research, Dominique is teaching structural biology at the master 2 level at the universities of Grenoble and Paris. He is also deeply involved in the French educational network in structural biology (RéNaFoBiS) and has been a tutor in several schools/workshops dedicated to structural biology (Ecole d’Oléron, Les Houches, ADTB, …). He is a member of the INSTRUCT training committee, the french crystallographic association (AFC) and the french society of microscopies (SFµ).
Professor at Université of Lille, France UMET laboratory (http://umet.univ-lille.fr/)
EDUCATION AND EMPLOYMENT
2010 Université of Lille, France 1998-1999 University Barcelona, Spain 1998 Université Lille 1, France
FIELD OF RESEARCH
Physics Professoral Thesis Post-doctoral fellow Materials Science PhD Thesis
Microstructural and structural characterization of materials using TEM and electron diffraction (CBED, 3D Precession Electron Diffraction, 4D STEM). Main applications concern mineralogical samples but are not restricted to.
Google Scholar ID: G4rQMAAAAAJ SYNERGETIC ACTIVITIES
Assistant Director of the UMET laboratory (http://umet.univ-lille.fr/) since January 2024
Head of the Electron Microscopy Facility (https://pmel.univ-lille.fr/en/) of the University of Lille from to 2015 to 2023
Ute Kolb, educated as chemist, started her PhD in 1994 at the Johannes Gutenberg-University Mainz. In her scientific work she focused on the analysis of scattering in a variety of fields such as photon correlation spectroscopy, X-ray scattering on single crystals and powder and finally electron crystallography. In 1997 she started her habilitation with the aim to develop a reliable method for structure analysis using electron diffraction. Since 2001 she is responsible for the "Centre for high resolution electron microscopy Mainz" (EMZ-M) at the University of Mainz and since 2012 she is additionally appointed as Professor for Electron Crystallography in Darmstadt. In 2007 the method for automated diffraction tomography (ADT) could be applied the first time to solve "ab initio" crystal structures from nano particles by electron diffraction. Nowadays, the field of three dimensional electron diffraction is rapidly growing and thus she was granted 2021 the Gjonnes medal from the CEC together with Sven Hovmöller. Throughout the years she was active for different associations like ECA(SIG4), IUCr(CEC) and she is now chair of the National Committee of the DGK. Additionally, she is teaching in international courses and organized Schools on Electron Crystallography like in 2011 in Erice and 2014 in Darmstadt.
Dr Liberti completed her PhD in Materials Science at Imperial College London, working on scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS) of titania.
She then joined the Oxford Electron Image Analysis Group at Oxford Materials as a Research Assistant. Here, her research focused on developing STEM quantitative imaging methods and phase retrieval techniques, including 4D STEM, electron ptychography and HRTEM exit wavefunction restoration.
For a brief period, she was a Staff Scientist at the electron Physical Science Imaging Centre at Diamond Light Source.
In 2020, she became a Staff Scientist at the Rosalind Franklin Institute, working as an electron microscopy expert in the Correlated Imaging team. At the Franklin, she is developing improved imaging capabilities for studying biological and radiation-sensitive materials. Her current interests lie in cryo-electron ptychography and phase retrieval methods combined with 4D STEM.
My research is focused on method development in crystallography and studies of structure-property relationships in crystalline and amorphous solid-state pharmaceuticals. Of particular interest is the use of advanced computational techniques, such as deep learning, periodic DFT and molecular dynamics simulations to interpret experimental results. In the context of the Erice school on Quantum Crystallography it is worth mentioning that I have developed, together with Anna Hoser (U. Warsaw), an a approach called Normal Mode Refinement which uses periodic DFT calculations as an ansatz for modelling thermal motion against single crystal diffraction data. We have used this model to study the stability of polymorphic crystalline materials. Recently, I have also demonstrated how deep learning can be used for structure determination of weakly scattering crystals.
I was trained as a crystallographer and physical chemist with a masters degree in Chemistry from the University of Copenhagen (UCPH), followed by a Ph.D. in Chemistry from the ESRF synchrotron and UCPH in 2007. After two years of postdoc at UCPH and ESRF, I have been Associate Professor at UCPH. I have been at the Department of Pharmacy since 2017, teaching general chemistry, programming and modelling. I am the proud receiver of the pharmaceutical student's teacher of the year prize in 2024.
I have published 59 peer-reviewed articles and received over 7400 citations. I am the chair of the Danish National Committee for Crystallography and a member of the Executive Committee of the Danish Chemical Society. I am also a co-editor of the IUCr newsletter.
Alke Meents studied chemistry and mineralogy at the University of Bonn (Germany). Due to his interest in X-ray structural analysis, he went on to complete his doctorate in physics at DESY in Hamburg from 2001 to 2005, where he characterized the quality of protein crystals using high-resolution X-ray diffraction.
After a two-year postdoc position at the Swiss Synchrotron SLS in the Macromolecular Crystallography Group, he returned to DESY in 2007, where was responsible for the construction and operation of the PETRA III measuring station P11 for bio-diffraction and imaging and developed new experimental methods for the investigation of microcrystals.
In 2016 Alke moved to the Centre for Free Electron Laser Science (CFEL), where he is heading the group for Biomedical Research with X-rays (FS-BMX). In addition to structure-based drug development with a focus on high-throughput X-ray screening, his group investigates dynamic processes in proteins using the method of serial crystallography. The corresponding measurements are carried out at synchrotron radiation sources as well as at X-ray free electron lasers (XFELs).
Since 2020, he has also been leading the electron diffraction experiments at DESY's linear accelerator REGAE. Similar to experiments at XFELs, the method of ultrafast electron diffraction (UED) at REGAE allows performing time-resolved diffraction experiments on solid samples.
Lukas Palatinus studied mineralogy and geochemistry at the Charles University in Prague. During his PhD. At the University Bayreuth, Germany he focused on the crystallographic analysis of modulated structures. Later, during the post-doc stay at the EPFL, Lausanne, Switzerland, he developed the program Superflip for the solution of the crystallographic phase problem for periodic and aperiodic crystals, using the iterative dual space algorithms.
Since 2009, Dr. Palatinus is the head of the group of electron crystallography at the Institute of Physics of the Czech Academy of Sciences in Prague. He and his co-workers are developing methods for crystal structure analysis from electron diffraction data, with the main focus is on the structure refinement from 3D electron diffraction using the dynamical diffraction theory.
Sarah (known as Sally) Price trained as a theoretical chemist, completing a BA in Natural Sciences (1977) and a PhD (1980 ) at Cambridge University. Her PhD thesis, under the supervision of Anthony Stone, was on model intermolecular pair potentials, mainly to describe the intermolecular forces between two hydrogen molecules. She then went to University of Chicago, as a postdoc working with Jeremy Burdett, before returning to Cambridge to continue work with Anthony Stone on developing anisotropic atom-atom intermolecular potentials from the charge densities of the molecules. After getting a Lectureship at University College London in 1989, her first grant was to adapt a crystal structure modelling code to use a distributed multipole representation of the ab initio charge density for rigid organic molecules. This started the development of DMACRYS which now uses a range of CamCASP intermolecular potentials. Her work on using DMACRYS in organic/pharmaceutical Crystal Structure Prediction lead to her leadership from 2003 of a large consortium project “Control and Prediction of the Organic Solid State” (CPOSS www.cposs.org.uk) in 2004 which developed organic crystal structure and property prediction simulations in collaboration with a range of experimental and computational scientists. This interdisciplinary work with academic and industrial scientists was recognised by the Royal Society of Chemistry’s Interdisciplinary Prize in 2015. She was elected a Fellow of the Royal Society in 2017 as “a practically minded theoretical chemist who has transformed our understanding of the subtle differences in the crystalline organic solid state energy landscape. Her ability to calculate intermolecular forces and hence to predict and then demonstrate new physical forms of organic molecules, such as hitherto unknown polymorphs, has enormous relevance to interdisciplinary work in the pharmaceutical industry. This work is based on her pioneering development of models for the forces between organic molecules from their charge distributions, and the computer codes to use them to simulate organic crystal structures and properties for hundreds of molecular systems.”
Horst Puschmann earned his chemistry degree from Oxford University in 1992. He later pursued his Ph.D. at Victoria University of Wellington, where he focused on transition metal chemistry. Subsequently, he joined Durham University, collaborating with Judith Howard and David Parker before dedicating himself entirely to crystallographic software development. His involvement in the EPSRC project 'Age Concern' led to the creation of olex2.refine, an open-source refinement program based on the cctbx. Simultaneously, Puschmann contributed to developing Olex2, a versatile crystallographic tool.
He is working on the QCrBox project, an integrated crystallographic software and methods platform that will transform the way we access crystallographic methods and data.
Muriel Veron received her Engineering degree and her PhD. in Material Science and Engineering from Grenoble INP, France. After completing her PhD in 1995, she joined the department of Materials Science and Engineering at McMaster University, Canada as a Postdoctoral Research Associate. She became a Professor at Grenoble INP Phelma in 2008. In July 2011, she was awarded APERAM Rene Castro Prize for her contributions in steel phase transformations and alloy design. In the Metal Physics department at SIMaP, her research focuses on the coupling between microstructure and mechanical properties. She works closely with industrial collaborators on fundamental and applied topics. She published more than 120 articles including conference proceedings, animated more that 25 workshop dedicated to cristallography, and supervised 20 PhD students. Muriel Veron has contributed significantly to the development of TEM automated orientation mapping in association with the pioneering work of Dr. Edgar Rauch (CNRS). This tool was coupled with precession electron diffraction, and commercialized under the name of ASTAR (NanoMegas company). It provides the scientific and industrial communities with a new and powerful tool to investigate materials. She is now deputy director of SIMaP laboratory.
After completing a Bachelor of Engineering (Mechatronics) degree at the University of Queensland, Hongyi pursued a PhD in materials engineering, specializing in electron microscopy and semiconductor nanomaterials. He obtained his PhD from UQ in December 2013 and received the Dean’s commendation for academic excellence as well as the best thesis of the year award from the School of Mechanical and Mining Engineering. In February 2014, Hongyi began his postdoctoral fellowship (Wenner-Gren Foundation postdoc award) in Prof. Xiaodong Zou’s group at Stockholm University. In 2015, he initiated the development of MicroED for studying small organic molecules and macromolecules in Zou’s group. Hongyi became a principal investigator in 2018 to further develop and apply electron crystallography methods for studying the structures of small molecules and macromolecules. He received a starting grant from the Swedish Research Council (equivalent to ARC DECRA). In 2018, Hongyi and colleagues solved the first new protein structure using MicroED and demonstrated that it is possible to reveal protein inhibitor binding using MicroED. In 2024, he joined ANU as a senior lecturer (full time). He is also a researcher/principal investigator at Stockholm University (0.2 FTE). Recently, Hongyi became an Australian Research Council Future Fellow.
Xiaodong Zou is a full professor at the Department of Chemistry, Stockholm University. She received her B.Sc. in physics at Peking University in 1984, M. Sc. in metal physics at Beijing University of Science and Technology 1986 and Ph.D. in structural chemistry at Stockholm University in 1995. After a one-year postdoc at Lund University in Sweden, she joined the faculty at Stockholm University in 1996 as an assistant professor, and became professor in structural chemistry in 2005.
Prof. Zou has more than 35 years’ experiences in developments of electron crystallographic methods. She and her coworkers has developed various electron crystallographic methods and software. These include CRISP (1992) for crystallographic image processing of HRTEM/HRSTEM images, ELD (1993) for extraction of quantitative information from electron diffraction patterns, rotation electron diffraction (RED, 2010, 2013), QFocus (2012) for structure projection reconstruction from through-focus HRTEM images, Instamatic for serial electron diffraction (SerialED, 2018, 2023) and serial rotation electron diffraction (SerialRED, 2019). Her group has demonstrated the power of electron crystallography in structure determination of both small molecules (zeolites, metal-organic frameworks, pharmaceuticals) and proteins. Prof. Zou has also made key contributions in design, synthesis and applications of novel porous materials including zeolites and metal-organic frameworks. She has co-authored > 350 scientific publications with h-index 83 and 24495 citations. She has given more than 230 invited talks. She was the director of the first two electron crystallography schools in Erice in 1997 and 2004.
Prof. Zou received several prestigious national awards including the recent IVA Gold Medal in 2024 given by the Royal Swedish Academy of Engineering Sciences. She is a distinguished professor of the Swedish Research Council and a Wallenberg Scholar. She is also a Fellow of the Royal Chemical Society, an elected member of the Royal Swedish Academy of Sciences, and an elected member of the Royal Swedish Academy of Engineering Sciences. She is the main editor of the Electron crystallography section of IUCrJ, the flagship journal of International Union of Crystallography.
Sorbonne University, FR
University of Warsaw, PL
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Quantum crystallography (QCr) is a rapidly developing field that combines theory with experiment to understand the fundamental behavior of matter at the atomic and molecular levels. It offers the determination of molecular or crystalline structure with a quality exceeding that obtained by traditional methods of X-ray or electron crystallography. By enriching structural information with a wealth of electronic and bonding information, QCr significantly contributes to rational drug design and engineering of new materials.
During this school, we will provide an accessible and in-depth education in quantum mechanics and related semi-empirical methods, tailored to provide a solid foundation in understanding materials structure, physicochemical properties, and the response of materials to physical changes and experimental probes. The theoretical foundations of crystallographic experiments will be briefly recalled, and the methodology of data collection and analysis for quantum crystallography methods will be presented and trained in detail. Speakers at this school will go beyond just theoretical calculations, to demonstrate the deep interplay between theory and experiment: for example, by showing how experimental observations could be used to restrain or constrain first-principles calculations or otherwise showing how calculations could improve the interpretation of an experimental result.
In keeping with this overall aim, the synergy between theoretical and experimental areas will be highlighted to provide a holistic view of the different fields in Quantum Crystallography. This area of knowledge is going through an important boost in the last years, thanks to new coupled approaches and new communities getting in touch with each other. This school will bring together students from these two communities, feeding this new area of knowledge and letting interdisciplinary grow among the students.
Workshops will provide hands-on tutorials on the use and development of software related to the topics, including the development of required input data, and using case studies.
Additionally, the school will benefit from the synergy with the Electron Crystallography School running in parallel, with several lectures shared between the two schools. This will offer a unique opportunity to explore interdisciplinary applications of crystallography in quantum science and structural research.
With a Phd obtained in Turin, under the supervision of Prof. Cesare Pisani, I dedicated my research to the study and implementation of computational methods for the calculation of the chemical-physical properties of materials. In particular, in the CRYSTAL code, I took care of the interface with Topond, the program written by Carlo Gatti for the topological analysis of the electron density according to Bader, and of its renewed and parallel version. I am currently working in CRYSTAL on (i) developing a BOMD molecular dynamics algorithm, capable of treating NVE, NVT and NPT statistics within the same theoretical framework, and (ii) incorporating the Nudged Elastic Bands (NEB) method for search for transition states.
Nicolas Claiser completed his PhD at the Faculté des Sciences, Université Nancy 1 in 2003 under supervision of Prs Souhassou and Lecomte. His dissertation was focused on magnetic materials for which high resolution X ray and polarized neutron diffractions were applied to explore the interaction mechanisms. He moves then to the Groupe Matière Condensée et Matériaux (GMCM) laboratory at Université de Rennes 1 for a non-permanent assistant professor position, working on electron density measurements of rare-earth complexes. Now he is associate professor at Lorraine Université and works on the development and application of a joint refinement software that allows to combine different experiments in a common experimental model, focusing on magnetic materials.
I did my PhD in Universidad de Oviedo (Spain) and then moved as a Fulbright-RLK fellow at Duke University under the advisory of W. Yang and D. Beratan. During this time I was initially invested in a project for the analysis of the Chemical Universe, which led to two publications, one of them in J. Am. Chem. Soc. Once under my own funding, I returned to the Chemical bond analysis. We introduced a new index, NCI (Non Covalent Interactions) which enables visualization of non covalent interactions, which was also published in J. Am. Chem. Soc (over 2000 citations). I also wrote the program to analyze this index, NCIPLOT. The associated paper was published in 2011 in JCTC and was among the top 10 most read JCTC papers this year. It has received over 1000 citations and more than 8000 downloads.
Funded by the Ministry of Spain for one year, I moved to France, to the Laboratoire de Chimie Theorique (LCT), where some months later I earned a CNRS position. In 2015 I defended my HdR. Since 2018 I am team leader of one of the most historical research lines of the LCT, Chemical Interpretation. Last year, I was finalist for the Dirac medal (2nd place) by the WATOC committee. I am part of the European High Pressure Committee and I have received the European High Pressure Award (2013). In 2015 I was elected member of the European Committee of High Pressure, and since 2018 I became the Secretary.
During these years I have published 97 articles and 10 book chapters. Among these publications, it is worth mentioning 3 JACS, 1 Phys Rev Lett, 1 WIREs, 1 Chem Comm, 1 Chem Sci and 5 Chem Eur J. I also wrote two JCTC papers which entered the 10-most-read of their year of publication. I am in the process of publishing a full book along with A. M. Pendás on Quantum Topology for Springer TCCM series. I have also received an invitation for WIREs in 2020.
I have received 43 invited talks. Those include 1 plenary at the ICQC (2021) as well as 1 keynote at the IUCr (2020) and 3 invitations to WATOC (2014,2017,2020), one to a Solvay workshop and 1 to a Gordon Conferences.
From expertise point of view, I have been the president of the the FWO Chemistry fellowships panel. I have also been part of national panels in Spain, Portugal and Mexico. I have worked as a reviewer for numerous chemistry and physics journals (ACS Catalysis, Chemical Science, JCTC, PCCP, etc.). I was editor of the special Issue on "Understanding structure and reactivity from topology and beyond" in CTC, which lead to me being appointed part of the editorial board of CTC.
I have also been involved in the creation of scientific associations (European Committee of Chemical Bonding, Women Under High Pressure). I have also been very initiatives of women in science. I have created the online database “Women under High Pressure”. This has led to several public conferences and interventions in Conferences and the development of a permanent set of rules to promote women participation in IUCr conferences.
Paulina Dominiak completed her Master in Science with honors in Chemistry (2000) and Biology (2001) at the University of Warsaw. She received her Ph.D. degree in Chemistry in 2005, with honors, from the University of Warsaw. Her supervisor was Prof. Krzysztof Wozniak. Her thesis was dedicated to weak interactions in organic and protein crystals studied with X-ray crystallography, including experimental charge density analysis. During her studies she visited twice NASA Space Flight Center in Huntsville, Alabama, in the US, to work with dr Ewa Ciszak. She did her postdoctoral research under prof. Philip Coppens supervision, at the University at Buffalo, SUNY, in the US. She spent there two years (2005-2006), working firstly on time-resolved crystallography and then in the charge density field, developing a data bank of atomic electron densities, later on, called the University at Buffalo Databank (UBDB). In 2007 she moved back to the University of Warsaw, Chemistry Department, where she got an Assistant Professor position. Here she was further developing the UBDB and working on its applications to X-ray crystallography and structural biology. For that work, she received a habilitation degree in Chemical Sciences in 2013. In 2017 she got the permanent Associate Professor position and three years later, in 2020 she received the Professor title and Full Professor position.
Paulina is leading the Electron Density Modelling Group at the Biological and Chemical Research Center of the University of Warsaw. Her research is focused on quantum crystallography. Her group is developing new electron density modeling methods applicable to X-ray and electron crystallography, structural chemistry, and molecular biology. Her group is developing the MATTS data bank (successor of UBDB) to be used in TAAM refinements and evaluation of electrostatic properties and interaction energies in molecular crystals and protein-ligand complexes. Currently, she concentrates on the introduction of more accurate electron scattering factors to electron crystallography.
Paulina published more than 80 original research papers with an H-index of 28 and >2400 citations. In 2020 she was elected the chair of the IUCr Commission on Quantum Crystallography. She is also elected member of the Committee on Crystallography, Polish Academy of Sciences and one of the co-editors of Acta Cryst. A.
Alison completed her B.Sc. (hons 1) and Ph.D. at the University of Melbourne under the guidance of Bernard Hoskins. Post-Doctoral appointments at the University of Oxford in the Chemical Crystallography Laboratory guided by Keith Prout followed and in addition to X-ray diffraction Alison developed a keen interest in solid state NMR as a probe of molecular dynamics occurring in crystals. Returning to Australia, academic appointments at the University of Melbourne and the Australian National University added studies of diffuse scattering to her repertoire before moving into the field of single-crystal neutron diffraction at ANSTO. Successful application of the Laue method employing the KOALA diffractometer to chemical applications resulted in the opportunity to build a new instrument which among other applications is delivering high resolution benchmark structures for validation of quantum crystallography methods.
Alex Eggeman studied for his undergrdaute degree and his doctorate at the University of Oxford. After this he had postdoctoral positions at Carnegie Mellon university and the University of Cambridge before being awarded a Royal Society Univeristy Research Fellowship. He is now Senior lecturer in Materials Characterisation at the University of Manchester. Alex has previously been involved with the European Crystallography association and the American Microscopy Society and currently is treasurer of the Electron Microscopy and Analysis group of the UK Institute of Physics.
Throughout his career Alex has explored the possibilities of using advanced electron diffraction and electron microscopy techniques for the study of materials crystal structure and microstructure. He worked extensively on the use of precession electron diffraction to mitigate the effects of dynamical scattering and also studied thermal diffuse electron scattering. Later he developed data-science approaches to analysis of scanning electron diffraction data. He has worked across diverse materials systems from worm-silk to multiferroic oxides to aerospace alloys.
Dr. Nicholas Francia is a researcher at the Cambridge Crystallographic Data Centre (CCDC) with expertise in Computational Chemistry and Crystal Structure Prediction (CSP). During his PhD at University College London, he performed Molecular Dynamics and Metadynamics simulations on CSP-generated structures to address the overprediction problem typical of these methods. He later joined the CCDC, where he assisted with the organization and data analysis of the 7th CSP Blind Test of Molecular Crystals and contributed to the development of the CCDC software, with a focus on structure similarity algorithms.
Alessandro Genoni received his Ph.D. in Chemical Sciences from the University of Milan (Italy) in 2006. After two post-doctoral experiences (one in Kenneth M. Merz Jr.’s group at the “Quantum Theory Project” (QTP) of the University of Florida (USA), and another one in Giorgio Colombo’s group at the “Institute of Chemistry of Molecular Recognition” (ICRM) of the Italian CNR (Milan, Italy)), from October 2011 to June 2024 he was permeant CNRS researcher at the Laboratory of Theoretical Physics and Chemistry of the University of Lorraine (Metz & Nancy, France). Since July 2024 he has been Associate Professor at the Department of Chemistry, Materials and Chemical Engineering “Giulio Natta” of the “Politecnico di Milano” (Milan, Italy). His main research interests concern the extensions and the application of the X-ray restrained wave function approach as well as the development and application of new quantum chemistry methods, mainly based on extremely localized molecular orbitals.
J-M Gillet earned a PhD in physics under the supervision of P. J Becker at the University of Paris in quantum modelling (refinement of wave-function model from Compton scattering data). He then moved to the USA to work with J. Hastings and C-C Kao at the National Synchrotron Light Source (N.Y). On his return to France he became an assistant professor at Gustave Eiffel Univ. before settling at Ecole CentraleSupelec, Paris-Saclay Univ. There, he became a full professor and chaired the physics dept for more than 10 years. He mainly teaches quantum and statistical physics at BSc and MSc levels. From this experience, he wrote the three-volume set of textbooks "Application-Driven Quantum and Statistical Physics" for World Scientific.
His research works primarily concern two aspects of quantum physics and chemistry. As a collaboration, he explored several ab-initio methods to interpret high-resolution X-ray and polarised neutron diffraction experimental data. However, his central activity aims to combine data from different scattering techniques to reconstruct key quantum objects such as 1-electron reduced Density matrices.
Simon Grabowsky studied chemistry at Free University of Berlin and received his doctoral degree from the same institution in 2011 before he went to the University of Western Australia (UWA) in Perth for a postdoctoral stay with Professors Mark Spackman and Dylan Jayatilaka. Simon became Assistant Professor at UWA in early 2014 but left later in the same year to take on an Emmy Noether fellowship of the German Research Foundation (DFG) which allowed him to be head of a research group at the University of Bremen, Germany. In 2015, he received the title “Professor” from the University of Bremen, and in 2019 he habilitated in physical chemistry. Since August 2019, Simon is a private docent and permanent research group leader in chemistry at the University of Bern. He is heading the X-ray laboratory in Bern and is President of the Swiss Society for Crystallography since September 2024.
Anna Hoser completed her PhD at the Faculty of Chemistry at the University of Warsaw, where her dissertation focused on methods for modeling hydrogen atoms during the refinement of experimental electron density measurements. Subsequently, she worked as a postdoctoral researcher in Professor Anders Ø. Madsen's group at the Department of Chemistry, University of Copenhagen, where she focused on lattice dynamics and dynamic quantum crystallography. Currently, she is working at her alma mater, the Faculty of Chemistry at the University of Warsaw, where she leads a research group dedicated to further development of normal mode refinement.
Bo Brummerstedt Iversen is Professor of chemistry at Aarhus University (AU). He is VILLUM Investigator and Director of the ESS Lighthouse SMART.
He obtained his PhD degree from AU in 1995 with Finn Krebs Larsen (including one year with Philip Coppens at SUNY@Buffalo), and following a post doc period at University of California in Santa Barbara with Galen Stucky he returned to AU in 1998 and eventually became Full Professor and Chair of Inorganic Chemistry in 2004. He is the only Danish scientists holding both a Doctor of Science degree (AU, 2002) and a Doctor of Technology degree (DTU, 2010).
He is PI on the DanMAX and SINCRYS beamline projects at MAX4, and has e.g. served as General Secretary and Treasurer of the International Union of Crystallography, member of the Scientific Advisory Council of ESS and Board member of MAX IV. He is a Fellow of the Royal Danish Academy of Science and Letters, and awards include the Queen Margrethe II Science Prize, the Danish Elite Researcher Award, the Grundfos Prize and the AU Science Prize. He was Knighted by Queen Margrethe II of Denmark in 2015.
Iversen has been single responsible supervisor on 61 PhD degrees, 108 Master degrees and 98 bachelor degrees. He has published ~575 peer review papers (H~86, 28000 citations). Since 2000 he has been lecturer and course responsible for first year General Chemistry and second year Materials Chemistry.
Dylan Jayatilaka was educated at the University of Western Australia, and at
Cambridge University, under Nicholas Handy, in Quantum Chemistry and
theoretical spectroscopy, where he was concerned with electromechanical
anharmonicity. He did post doctoral studies at NASA Ames Research Center,
where developed open-shell perturbatoion theories. On returning to UWA
he transitioned to modelling X-ray and Polarised Neutron Diffraction experiments,
and was involved with Mark Spackman in crystal structure representation and
prediction (the CrystalExplorer program) eventually leading to techniques for
"experimental" wavefunction refinement, which forms the backbone of modern
Quantum Crystallography.
Work experience:
2011- CNRS Director of research at CRM2 laboratory.
Cristallographie, Résonance Magnétique & Modélisations.
Université de Lorraine. Nancy. France.
1996-2011 CNRS Researcher at LCM3B Laboratory (now CRM2). Nancy.
Laboratoire Cristallographie, Modélisation Matériaux Minéraux & Biologiques.
1995-96 Postdoctoral researcher at AFMB – CNRS -CNRS, Marseille. France
Architecture Fonction Molécules Biologiques
1993-95 Postdoctoral researcher at Yale University, New Haven CT USA.
Mol. Biol. Biophys. Dpt. Laboratory of Pr. T.A. Steitz.
Since 2018 Editor at Journal of Molecular Structure, Elsevier; 2024-: Editor in chief
Scientific Interests:
charge density analysis, crystallographic software, electron density database development, electrostatics, interaction energy, physical chemistry, crystallization, crystal engineering, protein crystallography, enzyme catalysis, molecular recognition.
Florian Kleemiss obtained his Masters' degree at the Univeristy of Bremen, Germany and obtained his PhD at the University of Bern, Switzerland in 2020. After a 2-year Post-Doc stay as a Walter-Benjamin Fellow of the DFG in Regensburg, Germany he received a call as a Juniorprofessor at the RWTH Aachen University, Germany.
His research is focused on the development of user-friendly advanced structural refinement methods and software, as well as the usage of diffraction techniques as a tool to understand the relation between electron density distributions and derived properties. His software framework NoSpherA2 interfaces quantum crystallographic approaches into the Software Olex2. The applied methods range from chemical bonding analysis on "experimental" wavefunctions to the development of new calculation approaches for ab initio wavefunctions informed by the benchmark against diffraction experiments.
Jiri Klimes studied Physics at Charles University in Prague and received his Ph.D. in Chemistry at the University College London in 2011 under the supervision of prof. Angelos Michaelides. His thesis focused on testing the accuracy of density functional theory methods for the calculation of adsorption energies of molecules on surfaces. After a one year postdoc at the same place he went to University of Vienna for a postdoctoral stay with prof. Georg Kresse. During his stay in Vienna he studied advanced density functional theory approximations and contributed to their implementation in the VASP code. He then returned to the Czech republic and worked at J. Heyrovsky Institute of Physical Chemistry as a Marie Sklodowska Curie fellow and as an independent researcher at Charles University. His research focuses on understanding the reliability of different theoretical approaches for the prediction of binding energies between molecules in clusters or solids or between molecules and solids. The work within his group involves testing accuracy of post-Hartree-Fock or density functional theory approaches. Moreover, it includes assessment of precision loss of the energies due to various numerical or theoretical approximations made in the calculations.
Lennard Krause is an early-career researcher at Aarhus University in Denmark as well as the project manager for the upcoming SINCRYS beamline at MAX IV Laboratory in Lund, Sweden. He is an experienced chemical crystallographer specialized in single-crystal X-ray diffraction (SCXRD) instrumentation and data assessment. In 2017 he obtained his PhD in chemistry from the University of Göttingen under the supervision of Prof. Dietmar Stalke. The research focus was put on the understanding and analysis of systematic errors in SCXRD experiments. During this work he developed routines and monitoring software to help to obtain accurate and high-resolution data using both synchrotron light and laboratory X-ray sources. As well in 2017 he joined Jacob Overgaard at Aarhus University as a postdoc to construct an ultra-low temperature diffractometer to help the research group study single-molecule magnets above and below their blocking temperature to understand their magnetic behavior. Later in 2019 he switched to the group of Prof. Bo B. Iversen to determine the feasibility and develop the application of X-ray free electron lasers to study small unit-cell systems at ultra-fast timescales to understand structural changes upon electronic transitions. In 2022 he started the conceptual design of SINCRYS, a highly automated and state-of-the-art SCXRD materials science beamline at MAX IV. The instrument is dedicated to small unit-cell systems and aims at mimicking the efficiency and productivity of modern life-science beamlines. The project is currently in the procurement phase and first light is anticipated for early 2026.
Anna Krawczuk is currently a Junior Professor at the Institute of Inorganic Chemistry, University of Goettingen combing experimental and theoretical methods to quantify structure-property correlation of optically active materials. She completed her PhD in Chemistry at Jagiellonian University in Krakow, where she investigated chirality in crystal structures by means of directional optical activity and experimental electron density distribution studies. After her PhD, she held a post-doctoral position at the University of Bern, where she developed the PolaBer software, a tool for calculating atomic polarizabilities in condensed matter and estimation of linear optical properties of materials. Developed software served as a starting point to build up a database for fast and accurate prediction of optoelectronic properties of crystalline materials. Currently she is involved in further development of group polarizability-based database, GruPol, with the main focus on predicting electrostatic properties of macromolecules including polarization effects.
Piero Macchi (b. 1970) obtained a Master of Science in Chemistry (1994) and a PhD in Chemical Science (1999) from the University of Milan. He has been post doc research assistant at the University of Aarhus (1999-2000) with a grant of the DANSYNK (Danish Institute for research with Synchrotron). He returned to the University of Milan as researcher and aggregate professor (2002-2008) and later moved to the University of Bern as group leader of the Chemical Crystallography (2009-2019) where he also obtained the Habilitation in Chemical Crystallography (2009). He later move to the Polytechnic of Milan (2019-) as associate professor and was promoted to full professor in 2022. Piero Macchi has been chair of the special interest group on charge, spin and momentum density of the European Crystallographic Association (2011-2014) and of the commission on charge spin and momentum density of the IUCr (2014-2017). He has organized two Gordon Conferences on Electron Distribution and Chemical Bonding (2010, 2013), several schools and workshops and co-organized the 5th European Charge Density Meeting (2008), the European Crystallographic Meeting (2016), the first edition of the Erice course on quantum crystallography (2018), as well as many national meetings.
His research interests encompasses several areas of crystallography, physical chemistry and inorganic chemistry: chemical bonding analysis in metal complexes and clusters, opto-electronic properties of organic and metal-organic materials, chemical bonding and reactions in solids at high pressure, spintronics materials and quantum computing.
My research is focused on method development in crystallography and studies of structure-property relationships in crystalline and amorphous solid-state pharmaceuticals. Of particular interest is the use of advanced computational techniques, such as deep learning, periodic DFT and molecular dynamics simulations to interpret experimental results. In the context of the Erice school on Quantum Crystallography it is worth mentioning that I have developed, together with Anna Hoser (U. Warsaw), an a approach called Normal Mode Refinement which uses periodic DFT calculations as an ansatz for modelling thermal motion against single crystal diffraction data. We have used this model to study the stability of polymorphic crystalline materials. Recently, I have also demonstrated how deep learning can be used for structure determination of weakly scattering crystals.
I was trained as a crystallographer and physical chemist with a masters degree in Chemistry from the University of Copenhagen (UCPH), followed by a Ph.D. in Chemistry from the ESRF synchrotron and UCPH in 2007. After two years of postdoc at UCPH and ESRF, I have been Associate Professor at UCPH. I have been at the Department of Pharmacy since 2017, teaching general chemistry, programming and modelling. I am the proud receiver of the pharmaceutical student's teacher of the year prize in 2024.
I have published 59 peer-reviewed articles and received over 7400 citations. I am the chair of the Danish National Committee for Crystallography and a member of the Executive Committee of the Danish Chemical Society. I am also a co-editor of the IUCr newsletter.
Alke Meents studied chemistry and mineralogy at the University of Bonn (Germany). Due to his interest in X-ray structural analysis, he went on to complete his doctorate in physics at DESY in Hamburg from 2001 to 2005, where he characterized the quality of protein crystals using high-resolution X-ray diffraction.
After a two-year postdoc position at the Swiss Synchrotron SLS in the Macromolecular Crystallography Group, he returned to DESY in 2007, where was responsible for the construction and operation of the PETRA III measuring station P11 for bio-diffraction and imaging and developed new experimental methods for the investigation of microcrystals.
In 2016 Alke moved to the Centre for Free Electron Laser Science (CFEL), where he is heading the group for Biomedical Research with X-rays (FS-BMX). In addition to structure-based drug development with a focus on high-throughput X-ray screening, his group investigates dynamic processes in proteins using the method of serial crystallography. The corresponding measurements are carried out at synchrotron radiation sources as well as at X-ray free electron lasers (XFELs).
Since 2020, he has also been leading the electron diffraction experiments at DESY's linear accelerator REGAE. Similar to experiments at XFELs, the method of ultrafast electron diffraction (UED) at REGAE allows performing time-resolved diffraction experiments on solid samples.
Lukas Palatinus studied mineralogy and geochemistry at the Charles University in Prague. During his PhD. At the University Bayreuth, Germany he focused on the crystallographic analysis of modulated structures. Later, during the post-doc stay at the EPFL, Lausanne, Switzerland, he developed the program Superflip for the solution of the crystallographic phase problem for periodic and aperiodic crystals, using the iterative dual space algorithms.
Since 2009, Dr. Palatinus is the head of the group of electron crystallography at the Institute of Physics of the Czech Academy of Sciences in Prague. He and his co-workers are developing methods for crystal structure analysis from electron diffraction data, with the main focus is on the structure refinement from 3D electron diffraction using the dynamical diffraction theory.
Research profile focused on fundamental aspects in the theory of chemical bonding in real space after my postdoc in Canada with late Prof. Richard Bader. Our research group in Oviedo is con-sidered as one of the pillars in the development of new ideas in quantum chemical topology (QCT). I have the firm conviction that the theory of chemical bonding has to be reformulated in terms of orbital invariant quantities, independent of the underlying computational method used to obtain them. In the last 10 years we have worked in three major extensions of QCT that are starting to be well-known. In the first one, we proposed a theory of interacting quantum atoms (IQA) that provides an exact partition of the molecular energy into ionic and covalent interac-tions. A cornerstone of this theory is the quantitative identification of covalent energies with ex-change-correlation contributions in real space. In this way, ambiguous chemical concepts ac-quire a physically sound foundation. We are developing a revision of the theory of chemical bond in terms of the statistics of the distributions of electrons in real space (EDF). Chemical bonds in this formulation appear as the result of the statistical dependence between the electron populations of two or more spatial regions (two- or multi-center bonding). In the long run, our aim is the unification of QCT/IQA/EDF in a self-contained interpretation of the chemical bond that might be easily incorporated to the standard electronic structure codes. This implies increas-ing the computational efficiency of our proprietary codes, together with invading new fields, like those of biological systems or the nature of the chemical bond in excited states.
Sarah (known as Sally) Price trained as a theoretical chemist, completing a BA in Natural Sciences (1977) and a PhD (1980 ) at Cambridge University. Her PhD thesis, under the supervision of Anthony Stone, was on model intermolecular pair potentials, mainly to describe the intermolecular forces between two hydrogen molecules. She then went to University of Chicago, as a postdoc working with Jeremy Burdett, before returning to Cambridge to continue work with Anthony Stone on developing anisotropic atom-atom intermolecular potentials from the charge densities of the molecules. After getting a Lectureship at University College London in 1989, her first grant was to adapt a crystal structure modelling code to use a distributed multipole representation of the ab initio charge density for rigid organic molecules. This started the development of DMACRYS which now uses a range of CamCASP intermolecular potentials. Her work on using DMACRYS in organic/pharmaceutical Crystal Structure Prediction lead to her leadership from 2003 of a large consortium project “Control and Prediction of the Organic Solid State” (CPOSS www.cposs.org.uk) in 2004 which developed organic crystal structure and property prediction simulations in collaboration with a range of experimental and computational scientists. This interdisciplinary work with academic and industrial scientists was recognised by the Royal Society of Chemistry’s Interdisciplinary Prize in 2015. She was elected a Fellow of the Royal Society in 2017 as “a practically minded theoretical chemist who has transformed our understanding of the subtle differences in the crystalline organic solid state energy landscape. Her ability to calculate intermolecular forces and hence to predict and then demonstrate new physical forms of organic molecules, such as hitherto unknown polymorphs, has enormous relevance to interdisciplinary work in the pharmaceutical industry. This work is based on her pioneering development of models for the forces between organic molecules from their charge distributions, and the computer codes to use them to simulate organic crystal structures and properties for hundreds of molecular systems.”
Horst Puschmann earned his chemistry degree from Oxford University in 1992. He later pursued his Ph.D. at Victoria University of Wellington, where he focused on transition metal chemistry. Subsequently, he joined Durham University, collaborating with Judith Howard and David Parker before dedicating himself entirely to crystallographic software development. His involvement in the EPSRC project 'Age Concern' led to the creation of olex2.refine, an open-source refinement program based on the cctbx. Simultaneously, Puschmann contributed to developing Olex2, a versatile crystallographic tool.
He is working on the QCrBox project, an integrated crystallographic software and methods platform that will transform the way we access crystallographic methods and data.
Paul Niklas Ruth is a Research Software Engineer at Durham University, where he is currently working as the crystallographic specialist on the QCrBox project. His PhD was obtained with "summa cum laude" from the Stalke group in Göttingen. During his doctoral studies, he focused on increasing the accuracy of Hirshfeld atom refinement (HAR) by enabling the use of periodic PAW calculations as its basis. He applied this increased accuracy to method and hardware benchmarking, in addition to more established non-periodic HAR and Hansen-Coppens multipole-based methods.
At the Quantum Crystallography School, Ruth will be introducing QCrBox, an integrated toolbox designed to address complex challenges in quantum crystallography. This project aims to streamline the execution and interaction of quantum crystallographic software, making the entire workflow more accessible to researchers in the field.
Ulf Ryde received his Ph.D. in biochemistry from Lund University, Sweden, under the supervision of Prof. G. Pettersson in 1991. He then moved into the field of computational chemistry at the same university as a postdoctoral fellow of Prof. Björn Roos. He became a docent in 1996 and a full professor in 2004. From 2001 to 2007 he had a senior research position at the Swedish Research Council. He has published over 315 articles. He studies the structure and function of proteins, in particular metalloproteins, such as nitrogenase, particulate methane monooxygenase, lytic polysaccharide monooxygenase, superoxide dismutases and hydrogenases. He has developed combined quantum mechanical and molecular mechanical (QM/MM) methods for an accurate treatment of environmental effects, e.g., using accurate MM force fields with multipole expansions and anisotropic polarization, and combinations of QM/MM with experimental approaches, such as X-ray and neutron crystallography, cryogenic electron microscopy, NMR, and extended X-ray absorption fine structure spectroscopy. He also studies and develops methods to calculate ligand-binding affinities, in particular free-energy perturbation.
Alex Eggeman studied for his undergrdaute degree and his doctorate at the University of Oxford. After this he had postdoctoral positions at Carnegie Mellon university and the University of Cambridge before being awarded a Royal Society Univeristy Research Fellowship. He is now Senior lecturer in Materials Characterisation at the University of Manchester. Alex has previously been involved with the European Crystallography association and the American Microscopy Society and currently is treasurer of the Electron Microscopy and Analysis group of the UK Institute of Physics.
Throughout his career Alex has explored the possibilities of using advanced electron diffraction and electron microscopy techniques for the study of materials crystal structure and microstructure. He worked extensively on the use of precession electron diffraction to mitigate the effects of dynamical scattering and also studied thermal diffuse electron scattering. Later he developed data-science approaches to analysis of scanning electron diffraction data. He has worked across diverse materials systems from worm-silk to multiferroic oxides to aerospace alloys.
Mauro Gemmi is a physicist. He has got his PhD in physics from Bologna university with a thesis on "Crystal structure analysis by electron diffraction: strategies and applications" in 2000. Since 2001 he has worked in several electron microscopy labs in Europe (Stockholm University, Milan University, Institut Néel Grenoble) becoming one of the maximum experts in the application of electron diffraction to structure solution problems. Since the end of 2010 he has been responsible of the TEM laboratory of the Center of Nanotechnology Innovation@NEST a center of the Istituto Italiano di Tecnologia (IIT) network in Pisa Italy. From august 2015 to august 2021 he has been coordinator of the center. He is now principal investigator of the Electron Crystallography research line of III at the Center for Materials Interfaces in Pontedera, Italy. He was among the first scientists to extensively use precession electron diffraction for solving crystal structures and is now leading a TEM laboratory which is a reference center for 3D electron diffraction. His main research goal has always been to apply electron diffraction to structural problems in any field of crystallography. At the moment he is developing low dose 3D ED methods to investigate beam sensitive materials like organics and hybrid crystals. His scientific dream is to see electron diffractometers entering every crystallographic lab. From 2015 to 2018 he has been chairman of the SIG04 on Electron Crystallography of the European Crystallographic Association. He is member of the Italian Crystallography Association (AIC) and of the Mineralogical Society of America and he is chair of the Electron Crystallography Commission of the IUCr.
Tatiana Gorelik earned her Master of Science in Chemistry in 1996 from Novosibirsk State University, Russia, and completed her PhD in 2002 at Jena University, both with a focus on transmission electron microscopy of diverse materials systems.
Throughout her career, Tatiana has maintained a dedicated focus on electron microscopy, which with the time has deviated to electron crystallography. During her time in Mainz, she played a pivotal role in the development of the Automated Diffraction Tomography (ADT) method, marking a significant milestone in 3D electron diffraction techniques. She has also been a pioneer in the field of ab-initio structure analysis of organic materials using 3D electron diffraction data. Presently, her research is centred on the structural analysis of new drugs using advanced electron diffraction techniques.
Tatiana is an active member of the European crystallographic community, where she organizes international schools and workshops on electron crystallography throughout Europe. Currently she is a chair of the special interest group for Electron Crystallography (SIG4) of ECA, a member of the Commission on Electron Crystallography of IUCr, and a founding member and a chair of ELECTRA e.V. – association for the advancement of electron crystallography.
I did my PhD in Universidad de Oviedo (Spain) and then moved as a Fulbright-RLK fellow at Duke University under the advisory of W. Yang and D. Beratan. During this time I was initially invested in a project for the analysis of the Chemical Universe, which led to two publications, one of them in J. Am. Chem. Soc. Once under my own funding, I returned to the Chemical bond analysis. We introduced a new index, NCI (Non Covalent Interactions) which enables visualization of non covalent interactions, which was also published in J. Am. Chem. Soc (over 2000 citations). I also wrote the program to analyze this index, NCIPLOT. The associated paper was published in 2011 in JCTC and was among the top 10 most read JCTC papers this year. It has received over 1000 citations and more than 8000 downloads.
Funded by the Ministry of Spain for one year, I moved to France, to the Laboratoire de Chimie Theorique (LCT), where some months later I earned a CNRS position. In 2015 I defended my HdR. Since 2018 I am team leader of one of the most historical research lines of the LCT, Chemical Interpretation. Last year, I was finalist for the Dirac medal (2nd place) by the WATOC committee. I am part of the European High Pressure Committee and I have received the European High Pressure Award (2013). In 2015 I was elected member of the European Committee of High Pressure, and since 2018 I became the Secretary.
During these years I have published 97 articles and 10 book chapters. Among these publications, it is worth mentioning 3 JACS, 1 Phys Rev Lett, 1 WIREs, 1 Chem Comm, 1 Chem Sci and 5 Chem Eur J. I also wrote two JCTC papers which entered the 10-most-read of their year of publication. I am in the process of publishing a full book along with A. M. Pendás on Quantum Topology for Springer TCCM series. I have also received an invitation for WIREs in 2020.
I have received 43 invited talks. Those include 1 plenary at the ICQC (2021) as well as 1 keynote at the IUCr (2020) and 3 invitations to WATOC (2014,2017,2020), one to a Solvay workshop and 1 to a Gordon Conferences.
From expertise point of view, I have been the president of the the FWO Chemistry fellowships panel. I have also been part of national panels in Spain, Portugal and Mexico. I have worked as a reviewer for numerous chemistry and physics journals (ACS Catalysis, Chemical Science, JCTC, PCCP, etc.). I was editor of the special Issue on "Understanding structure and reactivity from topology and beyond" in CTC, which lead to me being appointed part of the editorial board of CTC.
I have also been involved in the creation of scientific associations (European Committee of Chemical Bonding, Women Under High Pressure). I have also been very initiatives of women in science. I have created the online database “Women under High Pressure”. This has led to several public conferences and interventions in Conferences and the development of a permanent set of rules to promote women participation in IUCr conferences.
Paulina Dominiak completed her Master in Science with honors in Chemistry (2000) and Biology (2001) at the University of Warsaw. She received her Ph.D. degree in Chemistry in 2005, with honors, from the University of Warsaw. Her supervisor was Prof. Krzysztof Wozniak. Her thesis was dedicated to weak interactions in organic and protein crystals studied with X-ray crystallography, including experimental charge density analysis. During her studies she visited twice NASA Space Flight Center in Huntsville, Alabama, in the US, to work with dr Ewa Ciszak. She did her postdoctoral research under prof. Philip Coppens supervision, at the University at Buffalo, SUNY, in the US. She spent there two years (2005-2006), working firstly on time-resolved crystallography and then in the charge density field, developing a data bank of atomic electron densities, later on, called the University at Buffalo Databank (UBDB). In 2007 she moved back to the University of Warsaw, Chemistry Department, where she got an Assistant Professor position. Here she was further developing the UBDB and working on its applications to X-ray crystallography and structural biology. For that work, she received a habilitation degree in Chemical Sciences in 2013. In 2017 she got the permanent Associate Professor position and three years later, in 2020 she received the Professor title and Full Professor position.
Paulina is leading the Electron Density Modelling Group at the Biological and Chemical Research Center of the University of Warsaw. Her research is focused on quantum crystallography. Her group is developing new electron density modeling methods applicable to X-ray and electron crystallography, structural chemistry, and molecular biology. Her group is developing the MATTS data bank (successor of UBDB) to be used in TAAM refinements and evaluation of electrostatic properties and interaction energies in molecular crystals and protein-ligand complexes. Currently, she concentrates on the introduction of more accurate electron scattering factors to electron crystallography.
Paulina published more than 80 original research papers with an H-index of 28 and >2400 citations. In 2020 she was elected the chair of the IUCr Commission on Quantum Crystallography. She is also elected member of the Committee on Crystallography, Polish Academy of Sciences and one of the co-editors of Acta Cryst. A.
