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: 1st Nov 2024, 01:17:17am CET
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Session Overview |
| Session | ||
MS-5a: Crystal structure prediction
Invited: Ivan Kruglov (Russia), Graeme Day (UK) | ||
| Session Abstract | ||
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For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below. | ||
| Introduction | ||
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10:20am - 10:25am
ID: 1735 / MS-5a: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 577 / MS-5a: 2 Theory, computation, modelling, data, standards Invited lecture to session MS: Crystal structure prediction Keywords: crystal structure prediction, machine learning, phase diagrams T-USPEX - novel method for crystal structure prediction at finite temperatures 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 External Resource:
 10:55am - 11:25am
ID: 969 / MS-5a: 3 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: crystal structure prediction, materials discovery, evolutionary algorithms Functional materials exploration through evolutionary searching and large-scale crystal structure prediction University of Southampton, Southampton, United Kingdom External Resource:
11:25am - 11:45am
ID: 902 / MS-5a: 4 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Posters only: General (if it does not fit to any specific topics nor areas) Keywords: Metal-organic frameworks, crystal structure prediction Design of metal-organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening 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. External Resource:
11:45am - 12:05pm
ID: 904 / MS-5a: 5 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: crystal structure prediction, deep learning, generative adversarial network, multi-objective optimization CCDCGAN: Deep learning prediction of crystal structures Institute of Materials Science, Technical University of Darmstadt, 64287 Darmstadt, Germany External Resource:
12:05pm - 12:25pm
ID: 873 / MS-5a: 6 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: metal-organic frameworks; polymorph stability; crystal structure prediction; molecular descriptors Computational design and prediction of solid-state properties of metal-organic frameworks 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 External Resource:
12:25pm - 12:45pm
ID: 176 / MS-5a: 7 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Data-driven discovery in crystallography Keywords: High-Tc materials, USPEX, computational materials design, thorium hydrides Computational search for new high-TC superconductors based on lanthanoid and actinoid hydrides at moderate pressures 1Skolkovo Institute of Science and Technology, Moscow, Russian Federation; 2Dukhov Research Institute of Automatics (VNIIA); 3Moscow Institute of Physics and Technology; 4Northwestern Polytechnical University External Resource:
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