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International School of Crystallography - Erice

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Ettore Majorana Foundation and Centre for Scientific Culture
President: Professor Antonino Zichichi

INTERNATIONAL SCHOOL of CRYSTALLOGRAPHY

Director: Sir Tom Blundell, FRS FMedSci

51st Course:

ELECTRON CRYSTALLOGRAPHY

Erice 1-10 june 2018

Directors of the course:

J. Hadermann

J. Hadermann

University of Antwerp, BE

L. Palatinus

L. Palatinus

Czech Academy of Sciences Prague, CZ

A. Stewart

A. Stewart

University of Limerick, IE

QElectron Crystallography 2018 logo

Application to Electron Crystallography Course NEW deadline:
4 December 2017

Apply

PURPOSE OF THE COURSE

In the era of nanoscience, the size of particles to be investigated gets smaller and smaller, and traditional techniques used to characterise materials are being stretched beyond their limit. Electron Crystallography (EC) is a powerful tool to study crystal structure and properties of nano-sized materials and fills the void of information left when other methods struggle to provide convincing data for nanoscale objects.

Exciting developments such as aberration correctors, dedicated specimen-holders, highly sensitive cameras, new data acquisition techniques, automated routines for data collection and new data processing software and methods allow electron crystallographers to determine crystal structures from micro- and nanocrystals with increasing accuracy and astonishing level of detail. The Course intends to review the traditional as well as the modern methods of electron crystallography; it will be divided into three major fields:

  1. provide a strong background on crystallography in general and electron crystallography in particular.
  2. introduce students to state-of-art techniques of electron crystallography including experimental techniques, data acquisition and data processing as well as to supporting techniques such as spectroscopy.
  3. cover different approaches for structure analysis and derive structure-property relationship.

The course will cover a range of materials, from organic molecules like pigments and drugs through complicated inorganic and metallic materials and minerals to protein structures. In addition to the standard crystalline materials it will focus also on amorphous, nano- and meso-crystalline state.


Sponsored by:

eca eca amscins

SPEAKERS AND TUTORS

J. P. ABRAHAMS, University of Basel, CH

abrahams

I am a structural biologist at Basel University (Biozentrum / C-CINA) and the Paul Scherrer Institute, where I head the Laboratory of Biomolecular Research head of LBR. It is my goal to uncover important molecular structures of life that nobody has seen before, in ways that nobody has tried before. For this purpose, I have developed novel methods in high-resolution bioimaging, which include computation, chemistry and physics. I currently focus my efforts on electron diffraction.
After my Ph. D. in Leiden (cum laude, 1990), I moved to the LMB in Cambridge, where, working in the groups of Andrew Leslie and John Walker, I solved the structure of the F1-ATPase. I could only solve this structure with the novel approaches in X-ray data collection and crystallographic phasing that I developed specifically for this purpose and that have now become part of mainstream crystallography. Together with Robin Carrell, I solved structures of serpins and with Richard Henderson I worked on a giant image plate scanner. In 1997 I returned to Leiden to become a full professor. Here, I studied serpins, viruses, ribosomal complexes, DNA repair proteins, microtubule complexes, enzymes, and amyloid-formation using X-ray crystallography, EM, NMR, AFM and spectroscopic techniques.
In 2015, I moved to Switzerland to take a chair at the Basel Biozentrum and head of the Laboratory of Biomolecular Research of the Paul Scherrer Institute.

A. EGGEMAN, University of Manchester, UK

eggeman Alex Eggeman read Metallurgy and the Science of Materials (2002) at the University of Oxford where he also studied for his doctorate (2006). Since then he has worked as a post-doctoral researcher at Carnegie Mellon University and the University of Cambridge. In 2013 he was awarded a University research Fellowship by the Royal Society. This year he has moved to the University of Manchester to take up a lectureship in materials characterization. His research focuses on the application of computational methods for simulation and analysis of electron diffraction data.

M. GEMMI, Italian Institute of Technology, Pisa, IT

gemmi Mauro Gemmi received his PhD in Physics from the University of Bologna (Italy) in 2000 with a thesis on "Crystal structure analysis by electron diffraction: strategies and applications". He has worked as a post doc, invited scientist and technologist at University of Stockholm, Institut Néel Grenoble, and University of Milan. He is internationally known as one of the maximum experts in solving crystal structure with electron diffraction data going from zone axis precessed patterns to automated diffraction tomography. He is now director of the Center for Nanotechnology Innovation a center of the IIT research network in Pisa Italy.

T. GORELIK, Ulm University, DE

gorelik In 1996 Tatiana Gorelik finished her Master of Science in Chemistry at Novosibirsk State University, Russia, related to computer simulations of high-resolution transmission electron microscopy images of nanocrystals. In 1999 she moved to Jena, Germany, where in 2002 she defended her PhD theses at Jena University, dealing with transmission electron microscopy studies of the Si-Ge-C system in non-equilibrium conditions.
In 2003 she was working at the University of Mainz as a guest scientist. In 2004 she received a postdoctoral fellowship at National Cancer Institute, NIH USA, where she was working with cryo-TEM and single particle analysis. From 2005 to 2016 she had a research position at the Centre for High-Resolution Electron Microscopy (EMZM) Mainz. In 2017 she moved to Ulm University joining the SALVE project.
Her main research is related to the application of electron crystallography to structural characterization of materials with a strong focus on automation of electron diffraction data collection and processing. If recent years she focused on structure characterization of poorly crystalline and amorphous materials, using Pair-Distribution Function (PDF) obtained from electron diffraction data.

D. JACOB, University of Lille, FR

jacob Professor at Université Lille1, France, UMET laboratory (http://umet.univ-lille1.fr/). Obtained his Ph.D. in Materials Science at the Université Lille 1 (France) in 1998 and held a 1 year post doc position at the University of Barcelona. He finished his Physics Professoral Thesis in 2010, Université Lille 1, France.
His field of research is the microstructural and structural characterization of materials using TEM and electron diffraction (CBED, Precession Electron Diffraction and tomography). Main applications concern mineralogical samples but are not restricted to. He is also Head of the Electron Microscopy Facilities (CCM), University Lille 1 and Vice-president of the French Society for Electron Microscopy (Sfmu).
Google Scholar ID: G4rQMAAAAAJ

C. KOCH, Humboldt University, Berlin, DE

koch 1996 - 1997: undergraduate studies at Heidelberg University
1997 - 1998: exchange student at Arizona State University
1998 - 2002: PhD at Arizona State University (with Prof. John C.H. Spence)
2002 - 2011: postDoc at MPI for Metals Research, Stuttgart
2011 - 2015: professorship (W3) at Ulm University (endowed by Carl Zeiss Foundation)
since 2015: professorship (W3) at Humboldt University of Berlin

U. KOLB, Johannes Gutenberg University Mainz , DE

kolb After studying chemistry at the universities of Kaiserslautern and Mainz, Institute of Physical Chemistry she started her PhD in 1994 in the Insitute of Inorganic chemistry. This provided the possibility to work in a variety of fields such as photon correlation spectroscopy, X-ray scattering on single crystals and powder, crystal growth, computer simulation, modeling, electron microscopy and 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. Her scientific focus is on electron crystallography. In 2007 the method for automated diffraction tomography (ADT), suitable to solve "ab initio" crystal structures from nano particles by electron diffraction data, was readily developed.
Throughout the years she was active for different associations like ECA(SIG4), IUCr(CEC) and is now chair of the National Committee of the DGK. Additionally, she was teaching in international courses and organized Schools on Electron crystallography like in 2011 in Erice and 2014 in Darmstadt.

L. MARKS, Northwestern University, Evanston, US

marks Laurence Marks holds a PhD in Physics from the University of Cambridge, and is currently a Professor of Materials Science and Engineering at Northwestern University. He has worked extensively using crystallographic methods mainly with electron microscopy and diffraction but in some cases using x-ray scattering. He has published on dynamical diffraction and imaging theory, direct methods for surfaces, precession electron diffraction, and outside crystallography on nanoparticles, tribology, oxide surfaces, catalysis and corrosion. Among his honors are the 2015 Warren award of the ACA and the 2017 Surface Structure Prize.

L. MESHI, Ben-Gurion University, Beer-Sheva, IL

meshi Prof. Louisa Meshi completed her Ph.D. in Ben Gurion University of the Negev, Israel, specializing on structure determination using a combination of powder X-ray diffraction and electron crystallography. During her PhD she received 2 awards: Margulis and Wolf. Following postdoctorate in Bristol University, UK, Prof. Meshi joined Ben Gurion University of the Negev, Israel. 2015-2016 Prof. Meshi was invited as a guest researcher to National Institute of Standards and Technology, Gaithersburg, USA. In 2012, Prof. Meshi received Krill Award for excellence in research. Starting 2017, she is chair of the Commission on Electron Crystallography of the International Union of Crystallography.

P. MÜLLER, MIT, Boston, US

muller Ph.D. in Inorganic Chemistry/Crystallography with George Sheldrick, University of Göttingen, Germany (1997-2001);
postdoctoral work in Molecular Biology with David Eisenberg, University of California Los Angeles (2001-2004);
Director of MIT’s X-Ray Diffraction Facility since 2004.
Teacher at various summer courses in the USA, China, Brazil, Germany and Italy (Erice).
Main interest:
data collection strategy, structure refinement.
Director X-Ray Diffraction Facility, Massachusetts Institute of Technology, Cambridge, MA 02139, pmueller@mit.edu.

P. NAKASHIMA, Monash University, Melbourne, AU

nakashima Philip Nakashima has a background in Chemical Physics and Materials Engineering and is an academic in the Department of Materials Science and Engineering at Monash University. His main research focus has been on the development of new techniques in quantitative convergent-beam electron diffraction (QCBED) and CBED, mainly for the accurate measurement of bonding electron distribution in crystals and atomic structure determination. His research interests also span the areas of detector characterisation, digital image restoration and quantification, metals physics and quantum crystallography in general.

Q. RAMASSE, SuperSTEM, Daresbury, UK

Ramasse Quentin Ramasse is the Director of SuperSTEM, the UK National Facility for Advanced Electron Microscopy, and holds a joint Chair in Electron Microscopy at the Schools of Physics and of Chemical and Process Engineering, University of Leeds.
He obtained his Ph.D. from the University of Cambridge working on aberration measurements methodologies for STEM. Before his post at SuperSTEM he held a Staff Scientist position at the National Center for Electron Microscopy in Berkeley. He has published extensively in the field of STEM-EELS, with a dual focus on technique development and on applications to a wide range of energy harvesting materials.

D. Van DYCK, University of Antwerp, BE

Van DYCK Dirk Van Dyck is emeritus professor at the EMAT group of the university of Antwerp. He has done pioneering work on the cluster theory for diffuse scattering, the real space method, the channeling theory and the focus-variation method for exit wave reconstruction which is now worldwide used for quantitative reconstruction of atomic structures at the sub-Angstrom level.
Recently he developed the big-bang theory for atomic resolution electron tomography. Dirk Van Dyck published about 350 scientific papers and several books. He has been promotor of 35 PhD Theses and holds 10 international patents. Dirk Van Dyck received the Francqui Chair from the university of Leuven and the honorary doctorate from the university of Lima(Peru) . He is member of the Royal Flemisch Academy of Science and Arts of Belgium and honorary member of the Royal microscopical society of England.

R. WITHERS, National University, Canberra, AU

withers Ray Withers obtained his Ph.D from the University of Melbourne followed by post docs at the Universities of Toronto and Bristol. He arrived at the Australian National University (ANU) in 1986, was Professor of Materials Chemistry there from 2004 to 2014 and is now an Emeritus Professor at ANU. His research interests lie in the synthesis, structural characterization and crystal chemical understanding of the structures and properties of ‘disordered’, aperiodic and functional materials. He is particularly interested in compositionally and/or displacively flexible materials whose structures and properties are finely balanced and hence susceptible to alteration via applied external influences.

X. ZOU, Stockholm University, SE

Zou Xiaodong Zou is a full professor at Department of Materials and Environmental Chemistry, Stockholm University (SU). She received her PhD in structural chemistry at SU in 1995, joined the faculty in 1996 and became professor in 2005. Her group has developed several new methods and software for structure determination of nano-sized crystals by electron crystallography, and used them to solve many complex structures. She is the founder of Berzelii Center EXSELENT on Porous Materials and the council member of the International Zeolite Association. She was elected as an academician of the Royal Swedish Academy of Engineering Sciences (IVA) in 2017. More about Xiaodong Zou: http://www.mmk.su.se/zou

52nd Course:

QUANTUM CRYSTALLOGRAPHY

Erice 1-10 june 2018

Directors of the course:

D. Jayatilaka

D. Jayatilaka

University of Western Australia, AU

P. Macchi

P. Macchi

University of Bern, CH

Quantum Crystallography 2018 logo

Application to Quantum Crystallography Course NEW deadline:
4 December 2017

Apply

PURPOSE OF THE COURSE

This is the inaugural School on Quantum Crystallography at Erice. Quantum Crystallography refers to the combination of crystallographic information from diffraction or other scattering techniques with quantum mechanical theory. It is also an extension of quantum chemistry to periodic systems.

The School attempts to give a snapshot of this evolving field, complete with workshops demonstrating state-of-the art software. Topics will include: the beginnings of the Quantum Crystallography in the measurement of the electron charge or spin density; the Hohenberg-Kohn theorem and the importance of the X-ray diffraction experiment; multipole-based models for the charge density; polarizable-density models; momentum based experiments and orbital density expansions; joint refinement of charge, spin, and momentum density.


Sponsored by:

eca eca dectris crystals

SPEAKERS AND TUTORS

B. CIVALLERI, University of Turin, IT

civalleri Bartolomeo Civalleri is Associate Professor at the Department of Chemistry of the University of Torino (Italy) where he works in the Theoretical Chemistry Group. He received his MSc degree in Chemistry (1995) and PhD in Chemistry (1999) from the University of Torino. In 1999 (Sept.-Dec.) he visited the CLRC Daresbury Laboratory (UK) working with Prof. N.M. Harrison. From 1999 to 2002, he worked as post-doc research assistant and then (2002-2015) as a faculty researcher at the Department of Chemistry of the University of Torino (Italy). In 2011, he was awarded by a “visiting professorship” grant at the Faculty of Chemistry of the University of Warsaw where he taught a course on “Ab-initio modelling of solid state chemistry” (May/October) and he was invited as "visiting scientist" at the Université Montpellier 2 (Institut Charles Gerhardt) to collaborate with Prof. G. Maurin on ab initio modelling of metal-organic frameworks (June-July).
His scientific activity is in the field of ab initio modeling of solid state and materials. He is involved in the development of the ab initio periodic code CRYSTAL (www.crystal.unito.it) and is one of the co-authors of the last releases. His main scientific interests are in the ab initio study of bulk and surface properties of materials. In particular: H-bond and weak interactions in solids; adsorption phenomena in microporous materials as zeolites and metal-organic frameworks (MOF), hydrogen storage materials, biomaterials and molecular crystals. He is also interested in the developments of the Density Functional Theory. He is co-author of about 130 papers on international journals (h-index=38). He has been involved as lecturer, organizer and director in several editions of the Summerschool “Ab initio Modeling in Solid State Chemistry – MSSC”, held in Torino (Italy), London (UK), Pau (France), Barcelona (Spain), Spokane (USA), Regensburg (Germany) and Minneapolis (USA) during the last 15 years.
He has been co-chairman of several symposia and workshops: “Simulations of molecular crystals” at the 26th European Crystallographic Meeting (Darmstadt (D), 29 August / 02 September 2010); “Hybrid and Metal-Organic Framework Materials” at EUROMAT2013 and EUROMAT2017; "Advances in CO2 capture and reactivity with new materials" Torino November 15th, 2013; "Harnessing the Power of Light in Hybrid Materials” Torino, October 6th-7th, 2016. He has also been chair of the organization of the “Congresso dei Chimici Teorici di Espressione Latina – CHITEL2015” (Torino, 26-31/07/2015).

N. CLAISER, University of Lorraine, FR

claiser Maitre de Conférences (assistant professor) at Université de Lorraine.
Laboratoire de cristallographie, résonance magnétique et modélisations (CRM2, UMR 7036) Faculté des Sciences et Technologies, 54506 Vandoeuvre les Nancy, France. EXPERTISE
Crystallography, Charge and spin densities, Joint refinement, Molecular magnetism
PUBLICATIONS
14 articles in international journal, H index= 8
INVITATIONS, PARTICIPATION TO SCIENTIFIC PROGRAMS AND NETWORKS
4 Invited lectures at international conferences
Member/Coordinator of 2 PHC programs, 1 French ANR project
Organisation of two international schools on electron density and related properties (Nancy, August 2016, Stellenbosch, January 2017)

J. CONTRERAS, Sorbonne University, FR

contreras My main research lines go along two main directions related to quantum crystallography :
-the development of local descriptors of chemical bonding. Identifying and characterizing bonding types is a fundamental step in the understanding of electronic structure and its rationale modification (inverse design). We develop indexes based on the electron density and its derivatives that enable fast and visual classification of bonds in the solid state. Based on the electron density, these approaches can be applied both to calculation or experimental densities.
-the characterization of novel electronic structures under pressure. Pressure enables a clean tuning of interatomic distances and leads to new states of matter, whose electronic structure is at the heart of new macroscopic properties (e.g. metals become insulators under high pressure!). We apply the local indexes we develop to characterize these new states of matter and relate them to their properties.

M. DEUTSCH, University of Lorraine, FR

deutsch Maxime DEUTSCH, 30, Assistant professor of Physics and Crystallography - Lorraine University CRM2 laboratory
Since 11.2015: Assistant Professor at CRM2
2014-2015: Post-Doc at Synchrotron SOLEIL, Saint-Aubin
2012-2014: Post-Doc at Laboratoire Léon Brillouin, CEA Saclay
2009-2012: PhD at Lorraine University, Nancy
Research activities
1. Joint refinement (X, neutrons, polarized neutrons).
2. Chiral Magnet (B20 family)
3. Multiferroicity (RMn2O5 mainly under pressure)
4. High Pressure Crystallography
Award :
2014 Award for PhD thesis from « la Société Française de la Neutronique » (SFN)

B. DITTRICH, University of Düsseldorf, DE

Dittrich Birger Dittrich obtained his PhD in crystallography working with Peter Luger at the Free University of Berlin.
His research interests focus on comparing experimental and theoretical charge density of molecular compounds, with particular emphasis on developing and using aspherical scattering factors for X-ray single-crystal structure refinement.
Scattering factors can be tabulated (e.g. "invarioms") or directly derived from a wavefunction (Hirshfeld Atom Refinement). After working as postdoctoral researcher at FU Berlin and at the University of Western Australia, followed by a 5 year period as Emmy Noether research group leader in Goettingen and a fixed term W2 Professorship at Hamburg University Birger is now Privatdozent at the Heinrich-Heine Universitaet Duesseldorf.

T. ELSAESSER, Max Born Institute, Berlin, DE

elsaesser Biographic summary
Thomas Elsaesser is a director at the Max-Born-Institute, Berlin, Germany, and a full professor for experimental physics at Humboldt University, Berlin. He received a Dr. rer. nat. degree from the Technical University of Munich in 1986 and worked there as a research associate until 1993. He spent a postdoc period at AT&T Bell Laboratories, Holmdel, in 1990 and joined the newly established Max-Born-Institute in 1993. He is a fellow of the American Physical Society and the Optical Society of America and has received numerous scientific awards .
Research experience
Ultrafast processes in condensed matter represent the main area of research. Multidimensional vibrational spectroscopy of hydrogen bonds in liquids and macromolecules, ultrafast dynamics of low-energy excitations and nonlinear transport in semiconductors, and photoinduced structural dynamics in crystalline materials are the topics of present experimental work. Methods of ultrafast nonlinear spectroscopy are complemented by femtosecond x-ray absorption and diffraction to map transient structure and electron density.

A. ERBA, University of Turin, IT

erba Alessandro Erba is a tenure-track Assistant Professor at the Theoretical Chemistry Group of the Chemistry Department of the University of Torino (Italy), from where he also got his MSc degree in Material Science in 2008 and his Ph.D. in Science and Technology of Materials and Nano-systems in 2012. His main research activity is devoted to the formal development of ab initio techniques for the theoretical description of electronic, thermodynamic, strain-related properties of solids, and their implementation into the CRYSTAL package for quantum-mechanical simulations of solids.
He has spent visiting periods in Cuernavaca (Mexico), Regensburg (Germany) and Pau (France), and, during the last years, has been actively involved as a lecturer and organizer in a series of Summer Schools on the Ab initio Modeling of Solids: Torino (Italy) 2009, 2013, 2016; Guangzhou (China) 2011; Natal (Brazil) 2012; London (UK) 2013, 2014, 2015, 2016, 2017; Jhansi (India) 2014; Regensburg (Germany) 2014, 2015; Minneapolis (Minnesota, USA) 2017. In 2015, he has been awarded the “Eolo Scrocco” Prize by the Theoretical and Computational Chemistry Division (DCTC) of the Italian Chemical Society (SCI). Since January 2016, he is a board-member of the Young Group of the SCI, where he represents the DCTC.

A. GENONI, CNRS, FR

genoni Alessandro Genoni received his Ph.D. in Chemical Sciences from the University of Milan (Italy) in 2006. Afterwards, he worked as post-doctoral fellow in the group of Kenneth M. Merz Jr. at the Quantum Theory Project of the University of Florida (USA) and in the group of Giorgio Colombo at the “Institute of Chemistry of Molecular Recognition” (ICRM) of the Italian CNR (Milan, Italy). In 2011 he moved to the University of Lorraine (France), where he is currently CNRS researcher at the Laboratory of Theoretical Physics and Chemistry.
Research Interests: extension and study of Jayatilaka’s X-ray constrained wave function approach, development and application of novel Quantum Chemistry-based methods to refine structure and charge density of macromolecules.

P. GIANNOZZI, University of Udine, IT

giannozzi Paolo Giannozzi is associate professor at the University of Udine since 2006.
He is active in the field of numerical simulations from first principles (Density-Functional Theory and its extensions), applied to nanostructured materials. Specific research topics pursued in the last few years include: - Interactions between gas molecules and carbon-based nanostructured materials
- New Cobalt-based catalysers for water splitting
- New hybrid heterostructured materials for solar cells, containing organic molecule-inorganic semiconductor interfaces
- Simulations of metal-induced aggregation of beta−amyloid peptides.
He has specific interest in development, verification and validation of scientific software. I am coordinating the maintenance and the development of Quantum ESPRESSO (http://www.quantum-espresso.org): an open-source distribution of software for the calculation of materials properties, using DFT, plane waves and pseudopotentials.

F. GIESSIBL, University of Regensburg, DE

giessibl 1982-1987 Study of Physics and Mathematics at Technical University of Munich and Eidgenössische Technische Hochschule Zürich. Diploma in experimental physics in 1988 with Gerhard Abstreiter
1988-1991 PhD student with Gerd Binnig at the IBM Physics Group Munich on atomic force microscopy.
1992-1994 Senior scientist and director of vacuum products at Park Scientific Instruments, Sunnyvale USA
1995 to 1996 Management consultant at McKinsey & Company, invention of qPlus sensor in home laboratory
1997-2006 Habilitation (2001) and SPM group leader at chair of Jochen Mannhart at University Augsburg
2006- Chair at University of Regensburg, visiting professor at University of Maryland, College Park/NIST from fall 2015 to spring 2016.

J. M. GILLET, Ecole Centrale Paris, FR

gillet In the early 1990's, Jean-Michel Gillet (working with his PhD thesis supervisor, Pierre Becker) started to refine his first wavefunction model from a set of X-ray Compton scattering profiles. Soon, this momentum space approach was enriched by high resolution X-ray diffraction structure factors. At the beginning of the XXIst century, a one-electron density matrix model was chosen to collect all the available information from X-ray, electron and, soon, polarized neutron scattering experiments. Joint refinement of the 1-RDM from data of many origins is now a project gathering CentraleSupelec, University of Lorraine, Laboratoire Leon Brillouin (France) and SPring8 (Japan).

S. GRABOWSKY, University of Bremen, DE

grabowsky 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. He became Assistant Professor at UWA in early 2014, but left later in the same year in order to take on an Emmy Noether fellowship of the German Research Foundation (DFG) which allows 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 for the duration of the fellowship.
Research interests: His group’s major interests lie in the principles of chemical bonding in inorganic molecular chemistry related to method development in physical chemistry. The group applies spectroscopic, crystallographic and theoretical methods of structure determination and advances them, especially quantum crystallography.

B. GUILLOT, University of Lorraine, FR

guillot Benoît Guillot earned a master degree in bio-crystallography at the Strasbourg University in 1995, and his PhD in biophysics from the Lorraine University in 2002. His thesis was devoted to the extension of charge density modelling methods to protein structures solved at subatomic resolution. He accepted an assistant professor then a full professor position at the Lorraine University in 2014, where he has been since. His research interests cover software and methodological developments in charge density science (he is co-author of the MoProSuite software), and study of the charge density-related properties in biological macromolecules using the transferability principle.

B. IVERSEN, Aarhus University, Denmark

short bio

A. MADSEN, University of Copenhagen, DK

madsen I am Associate Professor at the Department of Pharmacy, University of Copenhagen. I received a PhD from the ESRF and University of Copenhagen in 2007.
The overall aim of my research is to derive and predict thermodynamic properties and mechanical properties of molecular crystals, with a special focus on drug-related systems, polymorphic systems and hydrates. I use X-ray and neutron scattering techniques in combination with first-principles calculations. I have worked on the estimation and interpretation of Debye-Waller factors in order to support experimental charge-density studies (http://www.shade.ki.ku.dk) and derive thermodynamic properties.
In recent years I have worked on establishing lattice-dynamical models based on ab-initio calculations, which are then compared and/or refined against Bragg scattering, thermal diffuse scattering and inelastic scattering data.

L. MASSA, City University of New York, NY, US

massa LEDUCATION: Brookhaven National Lab,"PostDoc."
Georgetown University, Ph.D. Chemical Physics,
ClarksonUniversity, M.S.Chemical Physics,
Lemoyne College, B.S. Physics
Awards: ASEE Distinguished Visiting Professor at U.S. Naval Research Laboratory
Hunter College President's Award for Excellence in Research
U.S. Naval Research Laboratory's Berman Award for Outstanding Science Paper
VISITINGAPPOINTMENTS: Harvard University, Brookhaven National Lab, Naval Research Lab, University of Bordeaux, University of London, IBM Watson Research Lab, University of North Carolina, University of New Orleans, Grumman Aerospace, Naval Surface Warfare Center
Editorial Board: Structural Chemistry Journal (STUC)
Science & Technology Editor CUNY-TV
Book: Science & the Written Word, by Lou Massa, Oxford University Press, New York, 2011 ISBN: 9780199734320
Professor Lou Massa, topics of research:
Quantum Crystallography
Density Functional Theory

K. MERZ, Michigan State University, MI, US

Merz Kenneth M. Merz, Jr. is currently the Director of the Institute for Cyber Enabled Research (iCER) and the Joseph Zichis Chair in Chemistry at Michigan State University. His research interest lies in the development of theoretical and computational tools and their application to biological problems including structure and ligand based drug design, X-ray and NMR structure refinement, mechanistic enzymology and methodological verification and validation (i.e., error analysis). In his research he makes extensive use of quantum and molecular mechanical potential functions coupled with a variety of numerical methods including molecular dynamics and Monte Carlo approaches. He has also been involved in software development (e.g., parallel computing, GPU programming, etc.) aimed at taking advantage of high-performance computing (HPC) resources to solve chemical and biological problems. As a result of his research efforts he has published 300+ papers and given 300+ lectures worldwide describing his research.

P. NAKASHIMA, Monash University, AU

nakashima Philip Nakashima has a background in Chemical Physics and Materials Engineering and is an academic in the Department of Materials Science and Engineering at Monash University. His main research focus has been on the development of new techniques in quantitative convergent-beam electron diffraction (QCBED) and CBED, mainly for the accurate measurement of bonding electron distribution in crystals and atomic structure determination. His research interests also span the areas of detector characterisation, digital image restoration and quantification, metals physics and quantum crystallography in general.

M. NEUMANN, Avangarde, DE

Neumann Dr Marcus A. Neumann has a M.Sc. in Physics from the Heinrich-Heine University in Düsseldorf, Germany, and holds a Ph.D. in Physics from the University of Grenoble, France.
During his Ph.D. at the Institute Laue-Langevin, Dr Neumann investigated proton quantum dynamics in molecular solids by neutron scattering and developed software for the numerical solution of the nuclear Schrödinger equation.
He joined Accelrys Ltd. in Cambridge, UK, as product specialist for crystallisation and analytical simulation in 1999 and was promoted to product manager in 2001. At Accelrys, Dr. Neumann invented the X-Cell algorithm for powder indexing.
In 2002 Dr. Neumann founded Avant-garde Materials Simulation SARL, a French company specializing in the development of novel methodology for Crystal Structure Prediction that opened a fully owned subsidiary, Avant–Garde Materials Simulation Deutschland GmbH, in Freiburg, Germany, in December 2007.
Since then, Dr. Neumann has been developing the GRACE code for Force Field Generation and Crystal Structure Prediction.
www.avmatsim.de
m.neumann@avmatsim.de

J. OVERGAARD, University of Aarhus, DK

overgaard Jacob Overgaard (b. 1974) obtained a PhD in Chemistry from Aarhus University in 2001 on electron density studies using synchrotron and conventional X-ray crystallography. These studies were continued at Sydney University from 2002-4, before he returned to Aarhus as Scientist. Since then, he has measured numerous data for electron density modelling, and been a frequent user of synchrotron facilities. In 2010, he joined the Centre for Materials Crystallography in Aarhus, and has recently started to use electron and spin density density studies in molecular magnetism. In 2015, he obtained a doctor of Science degree from Aarhus University for his work on applications of electron density studies in molecular and solid state sciences.
Research topics: Experimental and theoretical electron density studies; High resolution X-ray diffraction; Single crystal neutron diffraction; Molecular magnetism.

M. RAHM, Chalmers University, SE

rahm Martin Rahm is an Assistant Professor in Physical Chemistry at Chalmers University of Technology. Martin earned his PhD in Quantum and Polymer Chemistry at the Royal Institute of Technology (2010). He worked as a postdoc in the Inorganic Chemistry and Energetic Materials group of Karl Christe at the University of Southern California (2011-2014), and in the joint Theoretical Chemistry and Condensed Matter Physics group of Roald Hoffmann and Neil Ashcroft at Cornell University (2014-2017). Martin’s group is developing frameworks and methods to further our understanding of chemical bonding, reactivity, chemistry under high pressure, and the electronic structures of extended materials.

U. RYDE, Lund University, SE

ryde Ulf Ryde received his Ph.D. in biochemistry from Lund University in 1991. He then moved into the field of theoretical chemistry at the same university as a postdoctoral fellow. 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 220 scientific articles. He studies the structure and function of proteins, in particular metalloproteins, such as Cu, Mo, heme and vitamin B12 enzymes and hydrogenases. He has developed 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 free-energy methods or experimental approaches, such as X-ray or neutron crystallography, NMR and EXAFS spectroscopy. He also studies and develops methods to calculate ligand-binding affinities, in particular MM/PBSA and free-energy perturbation, as well as various combinations of MM and QM methods.

M. SPACKMAN, University of Western Australia, AU

spackman The electric properties of molecules and crystals, and their extraction from X-ray diffraction data, have been a consistent theme of Mark Spackman’s research, which is distinguished by its focus on significant problems, coupled with originality and innovation. With colleagues at the University of Western Australia he has released, augmented and maintained a popular software package - CrystalExplorer - for innovative analysis of intermolecular interactions in molecular crystals. With Carlo Gatti he was awarded the Gregori Aminoff Prize for Crystallography by the Royal Swedish Academy of Sciences in 2013 "for developing experimental and theoretical methods to study electron density in crystals, and using them to determine molecular and crystalline properties".

W. SCHERER, University of Augsburg, DE

scherer Research Interests
• Organometallic and solid state chemistry
• C-H and Si-H bond activation & catalysis
• Low dimensional superconductivity
• Electronic structure analysis
• Charge density studies at subatomic resolution
Methods & analytical Techniques
• Single crystal and powder X-ray diffraction at non-ambient conditions
• (@ pressures up to 15 GPa and @ low temperatures (>1.7 K))
• Neutron beamline for structural studies at non-ambient conditions
• Spectroscopy: UV/Vis, IR, solution and solid state NMR; ICP-OES
• Elemental Analysis
Activities
2002 - 2004 Member of the SFB 484 and instrumentation committee of FRM II
2004 - 2006 Chairman of the proposal committee of FRM-II
2004 - 2008 Member of the board of trustees (German Museum in Munich)
2005 - 2012 Member and vice-spokesperson of the DFG Priority Program SPP 1178
2006 - 2013 Member of the International Graduate Program "NanoCat" (Elitenetzwerk Bayern)
since 2004 Member of the International Master Program "Advanced Materials Science" (Elitenetzwerk Bayern)
since 2011 Member of the IUCr Commission on Charge, Spin and Momentum Densities

51st Course:

ELECTRON CRYSTALLOGRAPHY

Erice 1-10 june 2018

Directors of the course:

J. Hadermann

J. Hadermann

University of Antwerp, BE

L. Palatinus

L. Palatinus

Czech Academy of Sciences Prague, CZ

A. Stewart

A. Stewart

University of Limerick, IE

QElectron Crystallography 2018 logo

Application to Electron Crystallography Course NEW deadline:
4 December 2017

Apply

PURPOSE OF THE COURSE

In the era of nanoscience, the size of particles to be investigated gets smaller and smaller, and traditional techniques used to characterise materials are being stretched beyond their limit. Electron Crystallography (EC) is a powerful tool to study crystal structure and properties of nano-sized materials and fills the void of information left when other methods struggle to provide convincing data for nanoscale objects.

Exciting developments such as aberration correctors, dedicated specimen-holders, highly sensitive cameras, new data acquisition techniques, automated routines for data collection and new data processing software and methods allow electron crystallographers to determine crystal structures from micro- and nanocrystals with increasing accuracy and astonishing level of detail. The Course intends to review the traditional as well as the modern methods of electron crystallography; it will be divided into three major fields:

  1. provide a strong background on crystallography in general and electron crystallography in particular.
  2. introduce students to state-of-art techniques of electron crystallography including experimental techniques, data acquisition and data processing as well as to supporting techniques such as spectroscopy.
  3. cover different approaches for structure analysis and derive structure-property relationship.

The course will cover a range of materials, from organic molecules like pigments and drugs through complicated inorganic and metallic materials and minerals to protein structures. In addition to the standard crystalline materials it will focus also on amorphous, nano- and meso-crystalline state.


Sponsored by:

eca eca amscins

SPEAKERS AND TUTORS

J. P. ABRAHAMS, University of Basel, CH

abrahams

I am a structural biologist at Basel University (Biozentrum / C-CINA) and the Paul Scherrer Institute, where I head the Laboratory of Biomolecular Research head of LBR. It is my goal to uncover important molecular structures of life that nobody has seen before, in ways that nobody has tried before. For this purpose, I have developed novel methods in high-resolution bioimaging, which include computation, chemistry and physics. I currently focus my efforts on electron diffraction.
After my Ph. D. in Leiden (cum laude, 1990), I moved to the LMB in Cambridge, where, working in the groups of Andrew Leslie and John Walker, I solved the structure of the F1-ATPase. I could only solve this structure with the novel approaches in X-ray data collection and crystallographic phasing that I developed specifically for this purpose and that have now become part of mainstream crystallography. Together with Robin Carrell, I solved structures of serpins and with Richard Henderson I worked on a giant image plate scanner. In 1997 I returned to Leiden to become a full professor. Here, I studied serpins, viruses, ribosomal complexes, DNA repair proteins, microtubule complexes, enzymes, and amyloid-formation using X-ray crystallography, EM, NMR, AFM and spectroscopic techniques.
In 2015, I moved to Switzerland to take a chair at the Basel Biozentrum and head of the Laboratory of Biomolecular Research of the Paul Scherrer Institute.

A. EGGEMAN, University of Manchester, UK

eggeman Alex Eggeman read Metallurgy and the Science of Materials (2002) at the University of Oxford where he also studied for his doctorate (2006). Since then he has worked as a post-doctoral researcher at Carnegie Mellon University and the University of Cambridge. In 2013 he was awarded a University research Fellowship by the Royal Society. This year he has moved to the University of Manchester to take up a lectureship in materials characterization. His research focuses on the application of computational methods for simulation and analysis of electron diffraction data.

M. GEMMI, Italian Institute of Technology, Pisa, IT

gemmi Mauro Gemmi received his PhD in Physics from the University of Bologna (Italy) in 2000 with a thesis on "Crystal structure analysis by electron diffraction: strategies and applications". He has worked as a post doc, invited scientist and technologist at University of Stockholm, Institut Néel Grenoble, and University of Milan. He is internationally known as one of the maximum experts in solving crystal structure with electron diffraction data going from zone axis precessed patterns to automated diffraction tomography. He is now director of the Center for Nanotechnology Innovation a center of the IIT research network in Pisa Italy.

T. GORELIK, Ulm University, DE

gorelik In 1996 Tatiana Gorelik finished her Master of Science in Chemistry at Novosibirsk State University, Russia, related to computer simulations of high-resolution transmission electron microscopy images of nanocrystals. In 1999 she moved to Jena, Germany, where in 2002 she defended her PhD theses at Jena University, dealing with transmission electron microscopy studies of the Si-Ge-C system in non-equilibrium conditions.
In 2003 she was working at the University of Mainz as a guest scientist. In 2004 she received a postdoctoral fellowship at National Cancer Institute, NIH USA, where she was working with cryo-TEM and single particle analysis. From 2005 to 2016 she had a research position at the Centre for High-Resolution Electron Microscopy (EMZM) Mainz. In 2017 she moved to Ulm University joining the SALVE project.
Her main research is related to the application of electron crystallography to structural characterization of materials with a strong focus on automation of electron diffraction data collection and processing. If recent years she focused on structure characterization of poorly crystalline and amorphous materials, using Pair-Distribution Function (PDF) obtained from electron diffraction data.

D. JACOB, University of Lille, FR

jacob Professor at Université Lille1, France, UMET laboratory (http://umet.univ-lille1.fr/). Obtained his Ph.D. in Materials Science at the Université Lille 1 (France) in 1998 and held a 1 year post doc position at the University of Barcelona. He finished his Physics Professoral Thesis in 2010, Université Lille 1, France.
His field of research is the microstructural and structural characterization of materials using TEM and electron diffraction (CBED, Precession Electron Diffraction and tomography). Main applications concern mineralogical samples but are not restricted to. He is also Head of the Electron Microscopy Facilities (CCM), University Lille 1 and Vice-president of the French Society for Electron Microscopy (Sfmu).
Google Scholar ID: G4rQMAAAAAJ

C. KOCH, Humboldt University, Berlin, DE

koch 1996 - 1997: undergraduate studies at Heidelberg University
1997 - 1998: exchange student at Arizona State University
1998 - 2002: PhD at Arizona State University (with Prof. John C.H. Spence)
2002 - 2011: postDoc at MPI for Metals Research, Stuttgart
2011 - 2015: professorship (W3) at Ulm University (endowed by Carl Zeiss Foundation)
since 2015: professorship (W3) at Humboldt University of Berlin

U. KOLB, Johannes Gutenberg University Mainz , DE

kolb After studying chemistry at the universities of Kaiserslautern and Mainz, Institute of Physical Chemistry she started her PhD in 1994 in the Insitute of Inorganic chemistry. This provided the possibility to work in a variety of fields such as photon correlation spectroscopy, X-ray scattering on single crystals and powder, crystal growth, computer simulation, modeling, electron microscopy and 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. Her scientific focus is on electron crystallography. In 2007 the method for automated diffraction tomography (ADT), suitable to solve "ab initio" crystal structures from nano particles by electron diffraction data, was readily developed.
Throughout the years she was active for different associations like ECA(SIG4), IUCr(CEC) and is now chair of the National Committee of the DGK. Additionally, she was teaching in international courses and organized Schools on Electron crystallography like in 2011 in Erice and 2014 in Darmstadt.

L. MARKS, Northwestern University, Evanston, US

marks Laurence Marks holds a PhD in Physics from the University of Cambridge, and is currently a Professor of Materials Science and Engineering at Northwestern University. He has worked extensively using crystallographic methods mainly with electron microscopy and diffraction but in some cases using x-ray scattering. He has published on dynamical diffraction and imaging theory, direct methods for surfaces, precession electron diffraction, and outside crystallography on nanoparticles, tribology, oxide surfaces, catalysis and corrosion. Among his honors are the 2015 Warren award of the ACA and the 2017 Surface Structure Prize.

L. MESHI, Ben-Gurion University, Beer-Sheva, IL

meshi Prof. Louisa Meshi completed her Ph.D. in Ben Gurion University of the Negev, Israel, specializing on structure determination using a combination of powder X-ray diffraction and electron crystallography. During her PhD she received 2 awards: Margulis and Wolf. Following postdoctorate in Bristol University, UK, Prof. Meshi joined Ben Gurion University of the Negev, Israel. 2015-2016 Prof. Meshi was invited as a guest researcher to National Institute of Standards and Technology, Gaithersburg, USA. In 2012, Prof. Meshi received Krill Award for excellence in research. Starting 2017, she is chair of the Commission on Electron Crystallography of the International Union of Crystallography.

P. MÜLLER, MIT, Boston, US

muller Ph.D. in Inorganic Chemistry/Crystallography with George Sheldrick, University of Göttingen, Germany (1997-2001);
postdoctoral work in Molecular Biology with David Eisenberg, University of California Los Angeles (2001-2004);
Director of MIT’s X-Ray Diffraction Facility since 2004.
Teacher at various summer courses in the USA, China, Brazil, Germany and Italy (Erice).
Main interest:
data collection strategy, structure refinement.
Director X-Ray Diffraction Facility, Massachusetts Institute of Technology, Cambridge, MA 02139, pmueller@mit.edu.

P. NAKASHIMA, Monash University, Melbourne, AU

nakashima Philip Nakashima has a background in Chemical Physics and Materials Engineering and is an academic in the Department of Materials Science and Engineering at Monash University. His main research focus has been on the development of new techniques in quantitative convergent-beam electron diffraction (QCBED) and CBED, mainly for the accurate measurement of bonding electron distribution in crystals and atomic structure determination. His research interests also span the areas of detector characterisation, digital image restoration and quantification, metals physics and quantum crystallography in general.

Q. RAMASSE, SuperSTEM, Daresbury, UK

Ramasse Quentin Ramasse is the Director of SuperSTEM, the UK National Facility for Advanced Electron Microscopy, and holds a joint Chair in Electron Microscopy at the Schools of Physics and of Chemical and Process Engineering, University of Leeds.
He obtained his Ph.D. from the University of Cambridge working on aberration measurements methodologies for STEM. Before his post at SuperSTEM he held a Staff Scientist position at the National Center for Electron Microscopy in Berkeley. He has published extensively in the field of STEM-EELS, with a dual focus on technique development and on applications to a wide range of energy harvesting materials.

D. Van DYCK, University of Antwerp, BE

Van DYCK Dirk Van Dyck is emeritus professor at the EMAT group of the university of Antwerp. He has done pioneering work on the cluster theory for diffuse scattering, the real space method, the channeling theory and the focus-variation method for exit wave reconstruction which is now worldwide used for quantitative reconstruction of atomic structures at the sub-Angstrom level.
Recently he developed the big-bang theory for atomic resolution electron tomography. Dirk Van Dyck published about 350 scientific papers and several books. He has been promotor of 35 PhD Theses and holds 10 international patents. Dirk Van Dyck received the Francqui Chair from the university of Leuven and the honorary doctorate from the university of Lima(Peru) . He is member of the Royal Flemisch Academy of Science and Arts of Belgium and honorary member of the Royal microscopical society of England.

R. WITHERS, National University, Canberra, AU

withers Ray Withers obtained his Ph.D from the University of Melbourne followed by post docs at the Universities of Toronto and Bristol. He arrived at the Australian National University (ANU) in 1986, was Professor of Materials Chemistry there from 2004 to 2014 and is now an Emeritus Professor at ANU. His research interests lie in the synthesis, structural characterization and crystal chemical understanding of the structures and properties of ‘disordered’, aperiodic and functional materials. He is particularly interested in compositionally and/or displacively flexible materials whose structures and properties are finely balanced and hence susceptible to alteration via applied external influences.

X. ZOU, Stockholm University, SE

Zou Xiaodong Zou is a full professor at Department of Materials and Environmental Chemistry, Stockholm University (SU). She received her PhD in structural chemistry at SU in 1995, joined the faculty in 1996 and became professor in 2005. Her group has developed several new methods and software for structure determination of nano-sized crystals by electron crystallography, and used them to solve many complex structures. She is the founder of Berzelii Center EXSELENT on Porous Materials and the council member of the International Zeolite Association. She was elected as an academician of the Royal Swedish Academy of Engineering Sciences (IVA) in 2017. More about Xiaodong Zou: http://www.mmk.su.se/zou

52nd Course:

QUANTUM CRYSTALLOGRAPHY

Erice 1-10 june 2018

Quantum Crystallography 2018 logo

Application to Quantum Crystallography Course NEW deadline:
4 December 2017

Apply

Directors of the course:

D. Jayatilaka

D. Jayatilaka

University of Western Australia, AU

P. Macchi

P. Macchi

University of Bern, CH


PURPOSE OF THE COURSE

This is the inaugural School on Quantum Crystallography at Erice. Quantum Crystallography refers to the combination of crystallographic information from diffraction or other scattering techniques with quantum mechanical theory. It is also an extension of quantum chemistry to periodic systems.

The School attempts to give a snapshot of this evolving field, complete with workshops demonstrating state-of-the art software. Topics will include: the beginnings of the Quantum Crystallography in the measurement of the electron charge or spin density; the Hohenberg-Kohn theorem and the importance of the X-ray diffraction experiment; multipole-based models for the charge density; polarizable-density models; momentum based experiments and orbital density expansions; joint refinement of charge, spin, and momentum density.


Sponsored by:

eca eca dectris crystals

SPEAKERS AND TUTORS

B. CIVALLERI, University of Turin, IT

civalleri Bartolomeo Civalleri is Associate Professor at the Department of Chemistry of the University of Torino (Italy) where he works in the Theoretical Chemistry Group. He received his MSc degree in Chemistry (1995) and PhD in Chemistry (1999) from the University of Torino. In 1999 (Sept.-Dec.) he visited the CLRC Daresbury Laboratory (UK) working with Prof. N.M. Harrison. From 1999 to 2002, he worked as post-doc research assistant and then (2002-2015) as a faculty researcher at the Department of Chemistry of the University of Torino (Italy). In 2011, he was awarded by a “visiting professorship” grant at the Faculty of Chemistry of the University of Warsaw where he taught a course on “Ab-initio modelling of solid state chemistry” (May/October) and he was invited as "visiting scientist" at the Université Montpellier 2 (Institut Charles Gerhardt) to collaborate with Prof. G. Maurin on ab initio modelling of metal-organic frameworks (June-July).
His scientific activity is in the field of ab initio modeling of solid state and materials. He is involved in the development of the ab initio periodic code CRYSTAL (www.crystal.unito.it) and is one of the co-authors of the last releases. His main scientific interests are in the ab initio study of bulk and surface properties of materials. In particular: H-bond and weak interactions in solids; adsorption phenomena in microporous materials as zeolites and metal-organic frameworks (MOF), hydrogen storage materials, biomaterials and molecular crystals. He is also interested in the developments of the Density Functional Theory. He is co-author of about 130 papers on international journals (h-index=38). He has been involved as lecturer, organizer and director in several editions of the Summerschool “Ab initio Modeling in Solid State Chemistry – MSSC”, held in Torino (Italy), London (UK), Pau (France), Barcelona (Spain), Spokane (USA), Regensburg (Germany) and Minneapolis (USA) during the last 15 years.
He has been co-chairman of several symposia and workshops: “Simulations of molecular crystals” at the 26th European Crystallographic Meeting (Darmstadt (D), 29 August / 02 September 2010); “Hybrid and Metal-Organic Framework Materials” at EUROMAT2013 and EUROMAT2017; "Advances in CO2 capture and reactivity with new materials" Torino November 15th, 2013; "Harnessing the Power of Light in Hybrid Materials” Torino, October 6th-7th, 2016. He has also been chair of the organization of the “Congresso dei Chimici Teorici di Espressione Latina – CHITEL2015” (Torino, 26-31/07/2015).

N. CLAISER, University of Lorraine, FR

claiser Maitre de Conférences (assistant professor) at Université de Lorraine.
Laboratoire de cristallographie, résonance magnétique et modélisations (CRM2, UMR 7036) Faculté des Sciences et Technologies, 54506 Vandoeuvre les Nancy, France. EXPERTISE
Crystallography, Charge and spin densities, Joint refinement, Molecular magnetism
PUBLICATIONS
14 articles in international journal, H index= 8
INVITATIONS, PARTICIPATION TO SCIENTIFIC PROGRAMS AND NETWORKS
4 Invited lectures at international conferences
Member/Coordinator of 2 PHC programs, 1 French ANR project
Organisation of two international schools on electron density and related properties (Nancy, August 2016, Stellenbosch, January 2017)

J. CONTRERAS, Sorbonne University, FR

contreras My main research lines go along two main directions related to quantum crystallography :
-the development of local descriptors of chemical bonding. Identifying and characterizing bonding types is a fundamental step in the understanding of electronic structure and its rationale modification (inverse design). We develop indexes based on the electron density and its derivatives that enable fast and visual classification of bonds in the solid state. Based on the electron density, these approaches can be applied both to calculation or experimental densities.
-the characterization of novel electronic structures under pressure. Pressure enables a clean tuning of interatomic distances and leads to new states of matter, whose electronic structure is at the heart of new macroscopic properties (e.g. metals become insulators under high pressure!). We apply the local indexes we develop to characterize these new states of matter and relate them to their properties.

M. DEUTSCH, University of Lorraine, FR

deutsch Maxime DEUTSCH, 30, Assistant professor of Physics and Crystallography - Lorraine University CRM2 laboratory
Since 11.2015: Assistant Professor at CRM2
2014-2015: Post-Doc at Synchrotron SOLEIL, Saint-Aubin
2012-2014: Post-Doc at Laboratoire Léon Brillouin, CEA Saclay
2009-2012: PhD at Lorraine University, Nancy
Research activities
1. Joint refinement (X, neutrons, polarized neutrons).
2. Chiral Magnet (B20 family)
3. Multiferroicity (RMn2O5 mainly under pressure)
4. High Pressure Crystallography
Award :
2014 Award for PhD thesis from « la Société Française de la Neutronique » (SFN)

B. DITTRICH, University of Düsseldorf, DE

Dittrich Birger Dittrich obtained his PhD in crystallography working with Peter Luger at the Free University of Berlin.
His research interests focus on comparing experimental and theoretical charge density of molecular compounds, with particular emphasis on developing and using aspherical scattering factors for X-ray single-crystal structure refinement.
Scattering factors can be tabulated (e.g. "invarioms") or directly derived from a wavefunction (Hirshfeld Atom Refinement). After working as postdoctoral researcher at FU Berlin and at the University of Western Australia, followed by a 5 year period as Emmy Noether research group leader in Goettingen and a fixed term W2 Professorship at Hamburg University Birger is now Privatdozent at the Heinrich-Heine Universitaet Duesseldorf.

T. ELSAESSER, Max Born Institute, Berlin, DE

elsaesser Biographic summary
Thomas Elsaesser is a director at the Max-Born-Institute, Berlin, Germany, and a full professor for experimental physics at Humboldt University, Berlin. He received a Dr. rer. nat. degree from the Technical University of Munich in 1986 and worked there as a research associate until 1993. He spent a postdoc period at AT&T Bell Laboratories, Holmdel, in 1990 and joined the newly established Max-Born-Institute in 1993. He is a fellow of the American Physical Society and the Optical Society of America and has received numerous scientific awards .
Research experience
Ultrafast processes in condensed matter represent the main area of research. Multidimensional vibrational spectroscopy of hydrogen bonds in liquids and macromolecules, ultrafast dynamics of low-energy excitations and nonlinear transport in semiconductors, and photoinduced structural dynamics in crystalline materials are the topics of present experimental work. Methods of ultrafast nonlinear spectroscopy are complemented by femtosecond x-ray absorption and diffraction to map transient structure and electron density.

A. ERBA, University of Turin, IT

erba Alessandro Erba is a tenure-track Assistant Professor at the Theoretical Chemistry Group of the Chemistry Department of the University of Torino (Italy), from where he also got his MSc degree in Material Science in 2008 and his Ph.D. in Science and Technology of Materials and Nano-systems in 2012. His main research activity is devoted to the formal development of ab initio techniques for the theoretical description of electronic, thermodynamic, strain-related properties of solids, and their implementation into the CRYSTAL package for quantum-mechanical simulations of solids.
He has spent visiting periods in Cuernavaca (Mexico), Regensburg (Germany) and Pau (France), and, during the last years, has been actively involved as a lecturer and organizer in a series of Summer Schools on the Ab initio Modeling of Solids: Torino (Italy) 2009, 2013, 2016; Guangzhou (China) 2011; Natal (Brazil) 2012; London (UK) 2013, 2014, 2015, 2016, 2017; Jhansi (India) 2014; Regensburg (Germany) 2014, 2015; Minneapolis (Minnesota, USA) 2017. In 2015, he has been awarded the “Eolo Scrocco” Prize by the Theoretical and Computational Chemistry Division (DCTC) of the Italian Chemical Society (SCI). Since January 2016, he is a board-member of the Young Group of the SCI, where he represents the DCTC.

A. GENONI, CNRS, FR

genoni Alessandro Genoni received his Ph.D. in Chemical Sciences from the University of Milan (Italy) in 2006. Afterwards, he worked as post-doctoral fellow in the group of Kenneth M. Merz Jr. at the Quantum Theory Project of the University of Florida (USA) and in the group of Giorgio Colombo at the “Institute of Chemistry of Molecular Recognition” (ICRM) of the Italian CNR (Milan, Italy). In 2011 he moved to the University of Lorraine (France), where he is currently CNRS researcher at the Laboratory of Theoretical Physics and Chemistry.
Research Interests: extension and study of Jayatilaka’s X-ray constrained wave function approach, development and application of novel Quantum Chemistry-based methods to refine structure and charge density of macromolecules.

P. GIANNOZZI, University of Udine, IT

giannozzi Paolo Giannozzi is associate professor at the University of Udine since 2006.
He is active in the field of numerical simulations from first principles (Density-Functional Theory and its extensions), applied to nanostructured materials. Specific research topics pursued in the last few years include: - Interactions between gas molecules and carbon-based nanostructured materials
- New Cobalt-based catalysers for water splitting
- New hybrid heterostructured materials for solar cells, containing organic molecule-inorganic semiconductor interfaces
- Simulations of metal-induced aggregation of beta−amyloid peptides.
He has specific interest in development, verification and validation of scientific software. I am coordinating the maintenance and the development of Quantum ESPRESSO (http://www.quantum-espresso.org): an open-source distribution of software for the calculation of materials properties, using DFT, plane waves and pseudopotentials.

F. GIESSIBL, University of Regensburg, DE

giessibl 1982-1987 Study of Physics and Mathematics at Technical University of Munich and Eidgenössische Technische Hochschule Zürich. Diploma in experimental physics in 1988 with Gerhard Abstreiter
1988-1991 PhD student with Gerd Binnig at the IBM Physics Group Munich on atomic force microscopy.
1992-1994 Senior scientist and director of vacuum products at Park Scientific Instruments, Sunnyvale USA
1995 to 1996 Management consultant at McKinsey & Company, invention of qPlus sensor in home laboratory
1997-2006 Habilitation (2001) and SPM group leader at chair of Jochen Mannhart at University Augsburg
2006- Chair at University of Regensburg, visiting professor at University of Maryland, College Park/NIST from fall 2015 to spring 2016.

J. M. GILLET, Ecole Centrale Paris, FR

gillet In the early 1990's, Jean-Michel Gillet (working with his PhD thesis supervisor, Pierre Becker) started to refine his first wavefunction model from a set of X-ray Compton scattering profiles. Soon, this momentum space approach was enriched by high resolution X-ray diffraction structure factors. At the beginning of the XXIst century, a one-electron density matrix model was chosen to collect all the available information from X-ray, electron and, soon, polarized neutron scattering experiments. Joint refinement of the 1-RDM from data of many origins is now a project gathering CentraleSupelec, University of Lorraine, Laboratoire Leon Brillouin (France) and SPring8 (Japan).

S. GRABOWSKY, University of Bremen, DE

grabowsky 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. He became Assistant Professor at UWA in early 2014, but left later in the same year in order to take on an Emmy Noether fellowship of the German Research Foundation (DFG) which allows 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 for the duration of the fellowship.
Research interests: His group’s major interests lie in the principles of chemical bonding in inorganic molecular chemistry related to method development in physical chemistry. The group applies spectroscopic, crystallographic and theoretical methods of structure determination and advances them, especially quantum crystallography.

B. GUILLOT, University of Lorraine, FR

guillot Benoît Guillot earned a master degree in bio-crystallography at the Strasbourg University in 1995, and his PhD in biophysics from the Lorraine University in 2002. His thesis was devoted to the extension of charge density modelling methods to protein structures solved at subatomic resolution. He accepted an assistant professor then a full professor position at the Lorraine University in 2014, where he has been since. His research interests cover software and methodological developments in charge density science (he is co-author of the MoProSuite software), and study of the charge density-related properties in biological macromolecules using the transferability principle.

B. IVERSEN, Aarhus University, Denmark

short bio

A. MADSEN, University of Copenhagen, DK

madsen I am Associate Professor at the Department of Pharmacy, University of Copenhagen. I received a PhD from the ESRF and University of Copenhagen in 2007.
The overall aim of my research is to derive and predict thermodynamic properties and mechanical properties of molecular crystals, with a special focus on drug-related systems, polymorphic systems and hydrates. I use X-ray and neutron scattering techniques in combination with first-principles calculations. I have worked on the estimation and interpretation of Debye-Waller factors in order to support experimental charge-density studies (http://www.shade.ki.ku.dk) and derive thermodynamic properties.
In recent years I have worked on establishing lattice-dynamical models based on ab-initio calculations, which are then compared and/or refined against Bragg scattering, thermal diffuse scattering and inelastic scattering data.

L. MASSA, City University of New York, NY, US

massa LEDUCATION: Brookhaven National Lab,"PostDoc."
Georgetown University, Ph.D. Chemical Physics,
ClarksonUniversity, M.S.Chemical Physics,
Lemoyne College, B.S. Physics
Awards: ASEE Distinguished Visiting Professor at U.S. Naval Research Laboratory
Hunter College President's Award for Excellence in Research
U.S. Naval Research Laboratory's Berman Award for Outstanding Science Paper
VISITINGAPPOINTMENTS: Harvard University, Brookhaven National Lab, Naval Research Lab, University of Bordeaux, University of London, IBM Watson Research Lab, University of North Carolina, University of New Orleans, Grumman Aerospace, Naval Surface Warfare Center
Editorial Board: Structural Chemistry Journal (STUC)
Science & Technology Editor CUNY-TV
Book: Science & the Written Word, by Lou Massa, Oxford University Press, New York, 2011 ISBN: 9780199734320
Professor Lou Massa, topics of research:
Quantum Crystallography
Density Functional Theory

K. MERZ, Michigan State University, MI, US

Merz Kenneth M. Merz, Jr. is currently the Director of the Institute for Cyber Enabled Research (iCER) and the Joseph Zichis Chair in Chemistry at Michigan State University. His research interest lies in the development of theoretical and computational tools and their application to biological problems including structure and ligand based drug design, X-ray and NMR structure refinement, mechanistic enzymology and methodological verification and validation (i.e., error analysis). In his research he makes extensive use of quantum and molecular mechanical potential functions coupled with a variety of numerical methods including molecular dynamics and Monte Carlo approaches. He has also been involved in software development (e.g., parallel computing, GPU programming, etc.) aimed at taking advantage of high-performance computing (HPC) resources to solve chemical and biological problems. As a result of his research efforts he has published 300+ papers and given 300+ lectures worldwide describing his research.

P. NAKASHIMA, Monash University, AU

nakashima Philip Nakashima has a background in Chemical Physics and Materials Engineering and is an academic in the Department of Materials Science and Engineering at Monash University. His main research focus has been on the development of new techniques in quantitative convergent-beam electron diffraction (QCBED) and CBED, mainly for the accurate measurement of bonding electron distribution in crystals and atomic structure determination. His research interests also span the areas of detector characterisation, digital image restoration and quantification, metals physics and quantum crystallography in general.

M. NEUMANN, Avangarde, DE

Neumann Dr Marcus A. Neumann has a M.Sc. in Physics from the Heinrich-Heine University in Düsseldorf, Germany, and holds a Ph.D. in Physics from the University of Grenoble, France.
During his Ph.D. at the Institute Laue-Langevin, Dr Neumann investigated proton quantum dynamics in molecular solids by neutron scattering and developed software for the numerical solution of the nuclear Schrödinger equation.
He joined Accelrys Ltd. in Cambridge, UK, as product specialist for crystallisation and analytical simulation in 1999 and was promoted to product manager in 2001. At Accelrys, Dr. Neumann invented the X-Cell algorithm for powder indexing.
In 2002 Dr. Neumann founded Avant-garde Materials Simulation SARL, a French company specializing in the development of novel methodology for Crystal Structure Prediction that opened a fully owned subsidiary, Avant–Garde Materials Simulation Deutschland GmbH, in Freiburg, Germany, in December 2007.
Since then, Dr. Neumann has been developing the GRACE code for Force Field Generation and Crystal Structure Prediction.
www.avmatsim.de
m.neumann@avmatsim.de

J. OVERGAARD, University of Aarhus, DK

overgaard Jacob Overgaard (b. 1974) obtained a PhD in Chemistry from Aarhus University in 2001 on electron density studies using synchrotron and conventional X-ray crystallography. These studies were continued at Sydney University from 2002-4, before he returned to Aarhus as Scientist. Since then, he has measured numerous data for electron density modelling, and been a frequent user of synchrotron facilities. In 2010, he joined the Centre for Materials Crystallography in Aarhus, and has recently started to use electron and spin density density studies in molecular magnetism. In 2015, he obtained a doctor of Science degree from Aarhus University for his work on applications of electron density studies in molecular and solid state sciences.
Research topics: Experimental and theoretical electron density studies; High resolution X-ray diffraction; Single crystal neutron diffraction; Molecular magnetism.

M. RAHM, Chalmers University, SE

rahm Martin Rahm is an Assistant Professor in Physical Chemistry at Chalmers University of Technology. Martin earned his PhD in Quantum and Polymer Chemistry at the Royal Institute of Technology (2010). He worked as a postdoc in the Inorganic Chemistry and Energetic Materials group of Karl Christe at the University of Southern California (2011-2014), and in the joint Theoretical Chemistry and Condensed Matter Physics group of Roald Hoffmann and Neil Ashcroft at Cornell University (2014-2017). Martin’s group is developing frameworks and methods to further our understanding of chemical bonding, reactivity, chemistry under high pressure, and the electronic structures of extended materials.

U. RYDE, Lund University, SE

ryde Ulf Ryde received his Ph.D. in biochemistry from Lund University in 1991. He then moved into the field of theoretical chemistry at the same university as a postdoctoral fellow. 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 220 scientific articles. He studies the structure and function of proteins, in particular metalloproteins, such as Cu, Mo, heme and vitamin B12 enzymes and hydrogenases. He has developed 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 free-energy methods or experimental approaches, such as X-ray or neutron crystallography, NMR and EXAFS spectroscopy. He also studies and develops methods to calculate ligand-binding affinities, in particular MM/PBSA and free-energy perturbation, as well as various combinations of MM and QM methods.

M. SPACKMAN, University of Western Australia, AU

spackman The electric properties of molecules and crystals, and their extraction from X-ray diffraction data, have been a consistent theme of Mark Spackman’s research, which is distinguished by its focus on significant problems, coupled with originality and innovation. With colleagues at the University of Western Australia he has released, augmented and maintained a popular software package - CrystalExplorer - for innovative analysis of intermolecular interactions in molecular crystals. With Carlo Gatti he was awarded the Gregori Aminoff Prize for Crystallography by the Royal Swedish Academy of Sciences in 2013 "for developing experimental and theoretical methods to study electron density in crystals, and using them to determine molecular and crystalline properties".

W. SCHERER, University of Augsburg, DE

scherer Research Interests
• Organometallic and solid state chemistry
• C-H and Si-H bond activation & catalysis
• Low dimensional superconductivity
• Electronic structure analysis
• Charge density studies at subatomic resolution
Methods & analytical Techniques
• Single crystal and powder X-ray diffraction at non-ambient conditions
• (@ pressures up to 15 GPa and @ low temperatures (>1.7 K))
• Neutron beamline for structural studies at non-ambient conditions
• Spectroscopy: UV/Vis, IR, solution and solid state NMR; ICP-OES
• Elemental Analysis
Activities
2002 - 2004 Member of the SFB 484 and instrumentation committee of FRM II
2004 - 2006 Chairman of the proposal committee of FRM-II
2004 - 2008 Member of the board of trustees (German Museum in Munich)
2005 - 2012 Member and vice-spokesperson of the DFG Priority Program SPP 1178
2006 - 2013 Member of the International Graduate Program "NanoCat" (Elitenetzwerk Bayern)
since 2004 Member of the International Master Program "Advanced Materials Science" (Elitenetzwerk Bayern)
since 2011 Member of the IUCr Commission on Charge, Spin and Momentum Densities


Previous Schools

2017 • 50th Course
Integrative Structural Biology
Directors: E. Yvonne Jones · Jennifer L. Martin

2016 • 49th Course
High-pressure crystallography: status artis and emerging opportunities
Directors: Francesca P.A. Fabbiani · John B. Parise · Malcolm Guthrie

2015 • 48th Course
Engineering Crystallography: from Molecule to Crystal to Functional Form
Directors: Kevin Roberts · Rui Tamura · Robert Docherty

Future Schools

2019 • 53rd Course
Magnetic Crystallography

2019 • 54th Course
Electron Microscopy

2020 • 55th Course
Drug design

2021 • 56th Course
Polymorphism

Lukas Palatinus

palatinus 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 tomography data using the dynamical diffraction theory.

Piero Macchi

macchi 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-present) where he also obtained the Habilitation in Chemical Crystallography (2009). Piero Macchi has been chai of the special interest group on charge, spin and momentum density of the European Crystallographic Association (2011-2014) and is currently chair of the commission on charge cspi and momentum density of the IUCr (2014-2017). He has organized two Gordon Conferences on Electron Distribution and Chemical Bonding, several schools and workshops and co-organized the 5th European Charge Density Meeting (2008), the European Crystallographic Meeting (2016) 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.

Andy Stewart

stewart Andy Stewart received his PhD from The University of Glasgow (UK) in 2003 where his work involved the development of structure solution of electron diffraction data from zone axis diffraction patterns using maximum entropy techniques. During his PhD, he proposed 3D electron diffraction experiments which mimic the X-ray crystallography data collection in the TEM. He then moved to Cornell working on x-ray three beam interference techniques for solving the phase problem in proteins at resolutions lower than atomic resolution and then Stony Brook University where he worked on x-ray coherent diffractive imaging as applied to cryo-frozen un-sectioned yeast cells. From 2009 onwards he has moved back to working with electrons and has focused on the development and application of electron diffraction tomography for structure solution of a wide range of crystal types from geological to biological and everything in-between. He is currently leading an international initiative to bring open data formats to the TEM community. Since 2017 he was appointed as a lecturer in microscopy at the Bernal Institute & Department of Physics, School of Natural Sciences, University of Limerick, Ireland

Joke Hadermann

hadermann Joke Hadermann obtained a Ph.D. in Physics at the University of Antwerp in 2001, where she currently holds a professor position. She has been a member of the research group EMAT (Electron Microscopy for Materials Science) since 1997. Her research is focused on the structural characterization of materials at atomic scale by combining different TEM techniques, among which aberration corrected imaging and high resolution spectroscopic techniques and the application of different electron diffraction techniques for solving and refining the crystalline structures of new compounds with unknown structures at unit cell level.

Dylan Jayatilaka

jayatilaka Dylan Jayatilaka studied Chemical Physics at the University of Western Australia (UWA). During his Ph.D. at the University of Cambridge and during his post-doctoral studies at NASA Ames, he worked in ab initio electronic structure, focusing on the anharmonic vibrational and electric properties of molecules, and the development of correlated wavefunctions for open shell species. On his return to UWA he changed direction, first working on the theory of polarised neutron difftraction, then on the interplay of quantum chemistry methodology and crystallography. He and his coworkers are developing quantum crystallographic methods and software for refining model wavefunction parameters against diffraction data.