The AONSA Neutron Schools provide training for newcomers to neutron scattering across the fields of physics, chemistry, biology, materials science and more. As well as lectures, they include practical sessions with hands-on experiments and data analysis. All neutron techniques are generally covered, notably powder diffraction, single-crystal diffraction, strain scanning, small-angle scattering, reflectometry, inelastic and quasielastic scattering.

The summer school is intended for graduate students, PhD students, and young scientists active in solid state research (chemistry, physics), geo-sciences, crystallography, and materials science.

Aim of the school is to give an overview on the capabilities of powder diffraction methods on polycrystalline matter, how to characterize atomic structures and microstructures. The school will provide a comprehensive introduction to diffraction theory, the use of different experimental setups, and modern methods for the evaluation of diffraction data.

For attending the workshop it is advantageous to have a basic knowledge on crystallographic methods. The participants are encouraged to present their work as short lectures or posters during evening sessions. Individual problems will be discussed.

Program

During the workshop the following topics are addressed:

• Diffraction Theory: Ewald sphere, reciprocal lattice, Bragg equation
• Qualitative and quantitative phase analysis
• Crystal structure determination/refinement
• Real structure (defects, texture, disordered structures, size/strain, PDF)
• Non ambient, time dependent powder diffraction

Speakers

• Ross Angel (University Padova)
• Malte Behrens (FHI, Berlin)
• Jeremy Cockcroft (University College London)
• Bill David (Rutherford Appleton Laboratory)
• Robert E. Dinnebier (MPI, Stuttgart)
• Fabia Gozzo (Excelsus Structural Solutions S.P.R.L.)
• Christoph Kirchlechner (MPI, Düsseldorf)
• Andreas Leineweber (MPI, Stuttgart)
• Paolo Scardi (University of Trento)
• Claudia Weidenthaler (MPI, Mülheim an der Ruhr)

Denver X-ray Conference

63rd Annual Conference on Applications of X-ray Analysis

July 28â€"August 1, 2014

2014 Plenary: X-rays on MarsÂ

SCIENTIFIC PROGRAMME

Plenary Speakers

X-Rays and Neutrons as essential tools for Lithium battery research Christian Masquelier, Universite de Picardie Jules Verne Amiens, France
Microstrain broadening Andreas Leineweber, Max Planck Institute Stuttgart, Germany
Monica Ceretti, Institut Charles Gerhardt, Montpellier, France
From studying the structure and microstructure of crystals formed in nature, to forming new bio-inspired materials Boaz Pokroy, Technion â€" Israel Institute of Technology, Israel
Neutron Diffraction: Current Achievements at a Long Pulse Neutron Source Denis Kozlenko, Joint Institute for Nuclear Research, Dubna, Russia
Accurate and Reliable Molecular Crystal Structures from XRPD and DFT-D:Â State-of-the-art and Future Directions Jacco van der Streek, University of Copenhagen, Denmark

Microsymposia

• MS1 Â Â Â Â Â Â Â Total Scattering Techniques and Disorder
• MS2 Â Â Â Â Â Â Â Ab initio Structure Solutions
• MS3 Â Â Â Â Â Â Â Biological and Molecular Materials
• MS4 Â Â Â Â Â Â Â Combined Methods for Structure Analysis: Electron diffraction, Powder diffraction & Tomography
• MS5 Â Â Â Â Â Â Â Energy Materials
• MS6 Â Â Â Â Â Â Â Progress in instrumentation
• MS7 Â Â Â Â Â Â Â Diffraction line profile analysis, stress, strain and texture
• MS8 Â Â Â Â Â Â Â In situ, in operando studies
• MS9 Â Â Â Â Â Â Â Nanomaterials, surfaces and interfaces
• MS10 Â Â Â Â Â Â Neutron Structural and Magnetic Scattering
• MS11 Â Â Â Â Â Â Structure and properties of functional materials
• MS12 Â Â Â Â Â Â Diffraction under pressure

The workshop will focus on the latest advances of the crystallographic methods for solving structures by both powder (Module 1) and single crystal (Module 2) diffraction data.
In particular, it will be devoted to the use of the latest versions of EXPO and SIR, two packages widely used by the international scientific community. The workshop will include theoretical and practical sessions. Participants will have the opportunity to personally use EXPO and/or SIR under the supervision of the authors.
EXPO is able to solve crystal structures by powder diffraction data using reciprocal as well as direct space methods. It is able to carry out the full pathway of the solution process, from indexing to Rietveld refinement. With respect to the previous version, it has been enriched with new powerful computing tools: e.g. the covariance principle based completion method (COVMAP) for structure model optimization; the RAndom Model based Method (RAMM) and the Hybrid Big Bang-Big Crunch approach for structure solution in reciprocal and direct space, respectively. The graphical interface has been improved making the program very user friendly.
SIR can solve ab initio crystal structures of small- and medium-size molecules, as well as protein structures, using X-ray or electron single crystal diffraction data. Several new abilities have been implemented: e.g. a new phasing method (VLD), simulated annealing techniques to exploit prior knowledge of the molecular geometry, molecular replacement methods for solving proteins, including a pipeline useful to automatically refine and complete the structure. The graphical interface has been further improved and allows the straightforward use of the program even in difficult cases.

History of the Clinic

The ICDD X-ray Clinics are a continuation of the SUNY Clinics which were held at the State University of New York at Albany for 25 years. In 1990, the International Centre for Diffraction Data (ICDD) assumed responsibilities for these clinics. ICDD is a nonprofit, scientific organization which publishes the Powder Diffraction Fileâ„¢ and the journal, Powder Diffraction. ICDD is committed to promoting the applications of materials characterization methods in science and technology by providing educational programs such as the ICDD Clinics.

PurposeÂ

During the past seven decades, the use of X-ray analytical methods has seen continued growth in the areas of materials characterization and phase identification. Over the years, the development of procedures, techniques, and advanced equipment have greatly enhanced the versatility of the method.  The purpose of the X-ray clinic is to provide participants with a fundamental understanding of the theoretical basis as well as the practical application and implementation of powder diffractometry in today’s laboratory.  This knowledge and understanding is applicable whether the attendee works in academia, industry, or government laboratory, or whether they are a student, professor, researcher, or analyst.

Scope

The clinic is presented in two separate week-long sessions, each of which stands alone as a complete course. Session I, Fundamentals of X-ray Powder Diffraction, is directed to both relative newcomers in the field and to more experienced users wishing to broaden their understanding of fundamental concepts and established procedures. The major emphases of Fundamentals of X-ray Powder Diffraction are the acquisition of reliable experimental data and qualitative phase identification using both manual and automated search techniques. Session II, Advanced Methods in X-ray Powder Diffraction, is designed for the experienced user and focuses on computer-based methods of qualitative and quantitative phase analysis, as well as crystal structure analysis and refinement. For maximum benefit from the Advanced Methods in X-ray Powder Diffraction, the ICDD Clinic staff strongly recommends that students have previously attended Session I.Â

History of the Clinic

The ICDD X-ray Clinics are a continuation of the SUNY Clinics which were held at the State University of New York at Albany for 25 years. In 1990, the International Centre for Diffraction Data (ICDD) assumed responsibilities for these clinics. ICDD is a nonprofit, scientific organization which publishes the Powder Diffraction Fileâ„¢ and the journal, Powder Diffraction. ICDD is committed to promoting the applications of materials characterization methods in science and technology by providing educational programs such as the ICDD Clinics.

PurposeÂ

During the past seven decades, the use of X-ray analytical methods has seen continued growth in the areas of materials characterization and phase identification. Over the years, the development of procedures, techniques, and advanced equipment have greatly enhanced the versatility of the method.  The purpose of the X-ray clinic is to provide participants with a fundamental understanding of the theoretical basis as well as the practical application and implementation of powder diffractometry in today’s laboratory.  This knowledge and understanding is applicable whether the attendee works in academia, industry, or government laboratory, or whether they are a student, professor, researcher, or analyst.

Scope

The clinic is presented in two separate week-long sessions, each of which stands alone as a complete course. Session I, Fundamentals of X-ray Powder Diffraction, is directed to both relative newcomers in the field and to more experienced users wishing to broaden their understanding of fundamental concepts and established procedures. The major emphases of Fundamentals of X-ray Powder Diffraction are the acquisition of reliable experimental data and qualitative phase identification using both manual and automated search techniques. Session II, Advanced Methods in X-ray Powder Diffraction, is designed for the experienced user and focuses on computer-based methods of qualitative and quantitative phase analysis, as well as crystal structure analysis and refinement. For maximum benefit from the Advanced Methods in X-ray Powder Diffraction, the ICDD Clinic staff strongly recommends that students have previously attended Session I.Â

Diseases, from bacterial and viral infections to cancer to chronic maladies, are still among the greatest problems for mankind, in spite of tremendous progress in genetics, biology, and chemistry. Â Approaches to developing new treatments have changed over time, and so have the methodologies used, in order to solve the varied, new, challenging problems that may happen on the path to drug discovery. Â Together with ever-evolving experimental techniques, a variety of computational approaches have been applied at the various stages of the drug design process, and in the past two decades structure-based drug design has become one of the mainstream approaches. Â This method can be used to target protein-ligand and protein-protein interactions and nowadays is applicable to all aspects of drug discovery, including lead identification, lead optimization, ADMET prediction, and drug repurposing.Â

The purpose of the course is dual:
1) It will provide a review of the fundamentals and the application of crystallography to drug design, and an evaluation of the technology at the present state.
2) It will review the progress in this field and summarize the application and results to current fields of interest. Â
In addition to lectures, there will be hands-on workshops providing training in using modern computer programs.
The topics that will be covered are:
- Targeting Resistance in Design of Anti AIDS Drugs - Molecular Modeling and Drug Design - Targeting Protein-Protein Interactions - Drug Design Targeting Bromodomains - Targeting GPCRs for Drug Design - Targeting Influenza Virus Polymerase - The Small Molecule Universe - Molecular Obesity and Other Addictions in Drug Discovery - Energetics of Protein-Ligand Interactions - Docking Experiences and Expectations - Structure of Human G-Protein Coupled Receptor - Using ARP/WARP for Structure-Based Drug Design - Antibody Technologies to Stabilize Targets for NCE Screening - Drug Design Tales from AstraZeneca - High Resolution Protein-Ligand Interactions by X-rays and Neutrons - Virus Structure and Antiviral Drug Design - Structure-Based Design of Drugs Against Diabetes - Membrane Protein Structure - Structural Bioinformatics - Protein Aggregation and Drug Design - Turning on Enzymes with Small Molecules

The 2014 Powder Diffraction and Rietveld Refinement School will be held at the University of Durham from Sunday 30th March to Thursday 3rd of April. Lectures will be given by Jeremy Cockcroft, Andy Fitch, John Evans and Ivana Evans. There will also be small group tutorials and a large number of hands-on practical computer sessions.
Topics to be covered will include:

• Data collection strategies for X-ray and neutron diffraction
• Constant wavelength and time of flight diffraction
• Modelling peak shapes
• Indexing powder patterns
• Rietveld, Le Bail and Pawley fitting methods
• X-ray and neutron combined Rietveld refinement
• Extended solids and molecular systems
• Restrained refinements
• Rigid body refinements
• Magnetic refinements will not be explicitly covered.

The workshop aims at covering both the theoretical and practical aspects of the refinement of crystalline structures of synthetic and natural materials by the Rietveld method, starting from powder X-ray diffraction patterns.Â
This workshop is designed for Master students, PhD students, academic and industrial researchers.

The theme chosen this year is the characterization of powder X-ray
Date and place: Tuesday, March 18, 2014Â Institut Jean Lamour, Nancy, site Saurupt amphitheater Eiffel

Rietveld Analysis with BGMN

The workshop is addressed to persons using the BGMN Rietveld program in research and education. Basic knowledge in X-ray powder diffraction is assumed. The content focuses on laboratory powder diffractometers, the application of BGMN in phase analysis, and examples in the tutorials are mainly from minerals and rocks, inclusive clay materials.Â

Computer exercises will be performed on the participants own laptop computers. The BGMN, BGMNwin and Profex software are under GNU GPL and will be distributed for free. Versions for Windows and Linux systems will be available. Copies of the presentations will be distributed as PDFs. Participation is limited to 20 persons. Confirmation will be sent after pre-registration deadline. Â Content: 2 * 6 hours in totalÂ
Lectures:

• the Rietveld method and BGMN software
• use of the GUI Profex (Nicola Döbelin)
• profile modeling including clay structures
• problems related to quantitative phase analysis

Tutorials:

• settings of laboratory XRPD instruments
• simulation and check of instrumental profilesÂ
• computer exercises on prepared problemsÂ
• use of control files for phase quantification
• sources of errors in mineral quantification

Lecturers: Reinhard Kleeberg, Nicola Döbelin, Kristian Ufer  Date: March 12-13 2014  Place: TU Bergakademie Freiberg, Department of Mineralogy Brennhausgasse 14 D-09596  Freiberg Germany  Fees: include workshop material and workshop diner full registration 170,- students reduced 60,-  Accommodation: Please book your room on your own, e.g. via tourist service http://www.klick-auf-freiberg.de/engl/index.htm  Pre-registration: deadline  January 24th 2014 Email to the address below, with name, institution, student/no  Contact: Dr. Reinhard Kleeberg Tel. 0049(0)3731 393244 Fax. 0049(0)3731 393129 Email kleeberg@mineral.tu-freiberg.de

The Faculty of Science of Minia University in cooperation with the Egyptian National Committee of Crystallography (ENCC, ASRT) and the Egyptian Society of Crystallography and its Applications (ESCA) celebrate the International Year of Crystallography (IYCr2014) by organizing a symposium on "X-Ray Powder Diffraction: Structural Characterization of Materials".
Lecturers: Â Prof. M. Galal Ali, Prof. Karimat El-Sayed, Prof. Yehia Abbas, Dr. Ahmed Farghaly, Dr. El-Sayed Shalaby, Prof. Mostafa Gharib, Prof. Ahmed Ramadan, Prof. Alaa Akl, Prof. Ibrahim Farag, Prof. Amer El-Korashi.
Click here to download the leaflet with the programme of the event.Â