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, 02:41:37am CET

Session Overview
MS-5a: Crystal structure prediction
Sunday, 15/Aug/2021:
10:20am - 12:45pm

Session Chair: Qiang Zhu
Location: Terrace 2A

130 2nd floor

Invited: Ivan Kruglov (Russia), Graeme Day (UK)

Session Abstract

For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below.

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10:20am - 10:25am

Introduction to session

Qiang Zhu, Rajeev Ahuja

10:25am - 10:55am

T-USPEX - novel method for crystal structure prediction at finite temperatures

Ivan Kruglov1,2, Alexey Yanilkin1,2, Artem Oganov3,1,2,4

1Dukhov Research Institute of Automatics (VNIIA), Moscow, Russia; 2Moscow Institute of Physics and Technology, Dolgoprudny, Russia; 3Skolkovo Institute of Science and Technology, Moscow, Russia; 4Northwestern Polytechnical University, Xi'an, China

10:55am - 11:25am

Functional materials exploration through evolutionary searching and large-scale crystal structure prediction

Graeme M Day, Josh E. Campbell, Chi Y. Cheng

University of Southampton, Southampton, United Kingdom

11:25am - 11:45am

Design of metal-organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening

Yizhi Xu1, James Darby2, Joseph Marrett3, Hatem Titi3, Tomislav Friščić3, Andrew Morris4, Mihails Arhangelskis1

1Faculty of Chemistry, University of Warsaw, Warsaw 02-093, Poland; 2Engineering Department, University of Cambridge, Cambridge CB2 1PZ, U.K; 3Department of Chemistry, McGill University, Montreal H3A 0B8, Canada; 4School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K.

11:45am - 12:05pm

CCDCGAN: Deep learning prediction of crystal structures

Hongbin Zhang, Teng Long, Yixuan Zhang, Nuno Fortunato, Chen Shen, Oliver Gutfleisch

Institute of Materials Science, Technical University of Darmstadt, 64287 Darmstadt, Germany

12:05pm - 12:25pm

Computational design and prediction of solid-state properties of metal-organic frameworks

Mihails Arhangelskis1, Yizhi Xu1, James P. Darby2, Novendra Novendra3, Joseph M. Marrett4, Athanassios D. Katsenis4, Hatem M. Titi4, Andrew J. Morris5, Tomislav Friščić4, Alexandra Navrotsky3,6

1University of Warsaw, Warsaw, Poland; 2Department of Engineering, University of Cambridge; 3Peter A. Rock Thermochemistry Laboratory and NEAT ORU, University of California Davis; 4Department of chemistry, McGill University; 55School of Metallurgy and Materials, University of Birmingham; 6School of Molecular Sciences and Center for Materials of the Universe, Arizona State University

12:25pm - 12:45pm

Computational search for new high-TC superconductors based on lanthanoid and actinoid hydrides at moderate pressures

Alexander Kvashnin1, Dmitrii Semenok1, Ivan Kruglov2,3, Artem Oganov1,2,3,4

1Skolkovo Institute of Science and Technology, Moscow, Russian Federation; 2Dukhov Research Institute of Automatics (VNIIA); 3Moscow Institute of Physics and Technology; 4Northwestern Polytechnical University

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