Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 6th Dec 2022, 02:22:42am CET

Session Overview
Poster - 13 Data: Crystallographic data
Monday, 16/Aug/2021:
5:10pm - 6:10pm

Session Chair: Olivier C. Gagné
Session Chair: Anton Oliynyk


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Poster session abstracts

Radomír Kužel

X-ray structural analysis of crystalline materials at the XSA/Belok beamline at synchrotron radiation source of the Kurchatov institite

Vladimir Lazarenko1, Yan Zubavichus2, Pavel Dorovatovskii1, Roman Svetogorov1

1NRC "Kurchatov institute", Moscow, Russian Federation; 2Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation

Using the Gold Standard for data archival at kilohertz speeds

Aaron Brewster1, Herbert Bernstein2, Andreas Förster3, Graeme Winter4

1Lawrence Berkeley National Lab, Albany, United States of America; 2Ronin Institute for Independent Scholarship; 3DECTRIS Ltd; 4Diamond Light Source Ltd

DC7, A very efficient lattice comparison metric

Herbert J. Bernstein1, Lawrence C. Andrews2

1Ronin Institute for Independent Scholarship, c/o NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000, USA; 2Ronin Institute for Independent Scholarship, 9515 NE 137th St, Kirkland,WA, 98034-1820, USA

Seed-skewness algorithm for x-ray diffraction signal detection in the time-resolved synchrotron Laue photocrystallography

Dariusz Krzysztof Szarejko, Radosław Kamiński, Piotr Łaski, Katarzyna N. Jarzembska

Departmen of Chemistry, Warsaw University, Warszawa, Poland

Metadata for better data - Growing and improving the Cambridge Structural Database

Natalie Johnson, Seth B Wiggin, Suzanna C Ward, Ian Bruno

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

Chemical annotation in the Crystallography Open Database

Andrius Merkys1, Antanas Vaitkus1, Algirdas Grybauskas1, Aleksandras Konovalovas1, Miguel Quirós Olozábal2, Saulius Gražulis1

1Vilnius University Life Sciences Center, Saulėtekio al. 7, 10257 Vilnius, Lithuania; 2Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain

Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials: evidence from crystal structures and quantum chemical calculations

Dušan Ž. Veljković1, Danijela S. Kretić1, Ivana S. Veljković2, Dušan P. Malenov1, Dragan B. Ninković3, Snežana D. Zarić1

1University of Belgrade - Faculty of Chemistry, Studentski trg 12 - 16, Belgrade, Serbia; 2University of Belgrade – Institute of Chemistry, Technology and Metallurgy – National Institute of the Republic of Serbia, Njegoševa 12, Belgrade, Serbia; 3Innovation center of the Faculty of Chemistry, Studentski trg 12-16, Belgrade, Serbia

Improvements to the data search and validation functionality in the Crystallography Open Database

Antanas Vaitkus1, Andrius Merkys1, Algirdas Grybauskas1, Aleksandras Konovalovas1, Miguel Quirós Olozábal2, Saulius Gražulis1,3

1Vilnius University, Life Sciences Center, Institute of Biotechnology, Saulėtekio 7, LT-10257 Vilnius, Lithuania; 2Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain; 3Vilnius University, Faculty of Mathematics and Informatics, Naugarduko 24, LT-03225 Vilnius, Lithuania

A “post-mortem” analysis of radiation damage in the Protein Data Bank with the Bnet metric

Kathryn Shelley1,2, Elspeth Garman2

1School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom; 2Dept of Biochemistry, University of Oxford, Oxford, OX1 3QU, United Kingdom

Data treatment and data storage at the BioSAXS beamline TPS 13A

Orion Shih1, Chun-Jen Su1, Yi-Qi Yeh1, Kuei-Fen Liao1, Je-Wei Chang1, Chen-An Wang1, Wei-Ru Wu1, U-Ser Jeng1,2

1National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan; 2Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan

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