Lecture 29: “Quantum crystallography for chemical bonding analysis" by Simon Grabowsky (University of Bern, Switzerland)

Lecture 30: “(Intermolecular) Covalent Interactions: A Quantitative Molecular Orbital Picture “ by F. Matthias Bickelhaupt (Vrije Universiteit Amsterdam, The Netherlands)

7th CrysAC workshop on "Bio-apatite, humans, archaeology, and environment"

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The workshop is the 7th in the series of very successful events organized by the IUCr commission on "Crystallography in Art and Cultural Heritage" (CrysAC), aiming to increase the interaction between crystallographers and different communities working in the area of Cultural Heritage.

This specific workshop focuses on several aspects of apatite crystal structure, crystal chemistry, and microstructure in materials of different nature. Apatite is an incredibly important compound for the geochemistry of phosphorus and for the biochemistry of modern and ancient bones. Its importance in medicine, archaeology, mineralogy, palaeoanthropology, environmental sciences can not be underestimated. The workshop gathers several of the leading experts in apatite investigation from very different research areas: it is expected that such a multi-disciplinary approch will critically present the state-of-the-art of apatite research, with benefit of all participants.

Invited speakers

• Professor Dorthe RavnsbÅ"k (Aarhus) â€" Structural transitions driven by ion-intercalation in rechargeable batteries
• Rouslan Efremov (VUB) â€" Towards resolving dynamics of molecular machines using time-resolved cryo-EM
• Dr Ilaria Gimondi (Cambridge Crystallographic Data Centre) â€" New possibilities with the Cambridge Structural Database

The organizers welcome Short presentations from young researchers and Flash presentations (associated with posters) to be added to the program. Title and abstract are expected before 30 September.

Dear Colleagues

We (the board members of the Pittsburgh Diffraction Society) are pleased to announce the availability of travel awards to attend the 80^th Pittsburgh Diffraction Conference. The Conference will be held at the Society’s ancestral home, in Pittsburgh, PA, on October 15, 2023 â€" October 17, 2023.

The awards are aimed at students, postdoctoral fellows as well as (non-faculty) staff scientists. Applications from minorities underrepresented in the sciences are especially encouraged. Details can be found here as well as attached.

The conference program includes

·        A historic overview on the Pittsburgh Diffraction Society

·        Scientific Sessions covering the Latest Development at Light Sources, High-pressure Applications, Structure-based drug design, Synergy of Computation and Crystallography, Crystallography and Cryo-EM, Structure property relationships in Quantum and Layered Materials, and many more!

·        A Young Investigator Platform showcasing achievements of students and postdocs

·        Student posters are eligible for the Chung Soo Yoo Award, which carries a $400 cash prize, related to materials and biological research, respectively

·        Fun social activities and Vendor Shows!

·        A Phenix Workshop prior to the conference (Oct 14, 2023, limited availability!)

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For the entire program, the venue and more details, and to register, please visit the conference web page.

The flagship of the European Crystallographic Association (ECA) activities is the European Crystallographic Meeting (ECM), held every year, except when there is an IUCr Congress. The ECMs are the main meeting point for crystallographers in the ECA area to show their recent research. Microsymposia at ECMs are proposed and organized by ECA SIGs.

ECM 34 will be organized at the Padova Congress Centre on behalf of ECA and AIC. It will include all topics of interest to crystallography and it will be organized in synergy with EPIDC 18, which will follow ECM 34 in the same location.

An Intensive Introductory Course in X-ray Crystallography

The X-TechLab training session aims to endow the local and regional scientific communities with technical skills that will allow them to use X-ray techniques as tools for solving various problems in their specific fields.

The training session will focus on two parallel interrelated axes: single-crystal X-ray diffraction and powder X-ray diffraction.

Depending on the training axis, you will acquire specific skills to be able to do the following:

• Describe the phenomenon of X-ray diffraction by crystals
• Recognize a good quality crystal
• Identify the suitable crystallization technique for a given study
• Describe the operation of a single-crystal diffractometer
• Implement a routine data collection using a single-crystal diffractometer
• Solve and refine a small-molecule single-crystal structure
• Perform sample preparation
• Describe the operation of a powder diffractometer
• Implement a routine data collection using a powder diffractometer
• Phase identification
• Quantitative analysis.

A Companion Workshop to the 26th Congress and General Assembly of the International Union of Crystallography

Room 206, Melbourne Convention & Exhibition Centre, Melbourne, Australia
August 21, 2023

The workshop will provide an introduction to writing and working with CIF dictionaries. Topics covered will include an introduction to CIF dictionaries, writing individual definitions for existing dictionaries, writing new dictionaries for topic areas, creating dREL methods, and writing software that uses CIF dictionaries.

The CIF dictionaries underpin the crystallographic data management framework that has been so successful over the last 30 years. This workshop aims to grow the pool of competent CIF dictionary authors, which is more important than ever as the previous generation of CIF authors moves toward retirement.

The Young Crystallographers are a working group within the German Society for Crystallography (DGK). For 10 years, we meet regularly in autumn at different universities or the STOE facilities.

These meetings specifically aim to provide a platform for networking and scientific exchange for young scientists with an interest in crystallography, as well as to establish contacts with industry and research institutions.
We want to give young scientists the opportunity to gain early experience in scientific presentation in a relaxed atmosphere and without the stress of a larger conference.

For our grand anniversary, we are happy to meet at the DESY facilities! We are working hard to allow you deep insights as well as a great overview of the possibilities at this large-scale facility.

During the 3-day meeting, you willÂ

• present your own work as a poster (A0 portrait) and lightning talk (~5 min.)
• have the DESY campus tour
• participate in an experiment and get a hands-on experience at a beamline of your choice at PETRA III (see The Experiments)
• hear academic talks from senior scientists
• hear industry talks from our sponsors/partners

At the end of the meeting, you will also have the chance to join a tour of the European XFEL Campus. If you intend to participate, please indicate so during registration. Note that you will need to get to the XFEL facilities by public transport as it is a bit outside the main DESY campus.

The registration fee of 60 € includes the tours and experiments at DESY, coffee breaks as well as lunch and BBQ on Thursday.

Deadline for registration is 22.08.23.

Lecture 27:  "Topological Analysis of the Electrostatic Potential in Molecular Systems" by Enrique Espinosa (Laboratoire de Cristallographie, Résonance Magnétique et Modélisations,  Université de Lorraine, Nancy, France)

 Lecture 28: "Breaking the Ice: Cryo-EM's Quest for Better Resolution and Quality" by Holger Stark (MPI for Multidisciplinary Sciences, Goettingen, Germany)

Lecture 21: Saulius Gražulius: "Open databases: what do we have, where are we going?"

Lecture 22: Julian Henn: "Global data quality metrics and data quality filter systems"

Teaching crystallography and diffraction method for the crystal structure determination

Topics

• Crystal lattices and symmetry
• Crystallographic calculation
• International Tables for Crystallography
• X-ray scattering and diffraction
• Resolution of crystal structures on single crystals
• Powder diffraction and practical work on the diffractometer
• Crystal engineering
• Electron density modelling

The main focus of the school is on chemical and materials science. Topics to be covered will include:

• Growth and evaluation of non-macromolecular crystals
• Space group determination
• Background theory to data acquisition for small molecules and inorganics
• Practical aspects of data collection
• Practical aspects of data processing
• Fourier syntheses
• Patterson syntheses and direct methods for crystal structure determination
• Charge flipping
• Refinement of inorganic, organic and metal-organic structures
• Derivation of results
• Random and systematic errors
• Twinning
• Validation of results
• Crystallographic databases (CSD, ICSD, etc)

Following on from the school there will be an optional 1 day hands on Olex2 online workshop on Sunday the 18^th of April 2021 (10:00-16.00).

Diffraction des rayons X et des électrons sur poudre, monocristal et couches minces