Conference Agenda

Introduction to session

Qiang Zhu, Rajeev Ahuja

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

Ivan Kruglov^1,2, Alexey Yanilkin^1,2, Artem Oganov^3,1,2,4

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

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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

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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.

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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

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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 Navrotsky^3,6

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

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

Alexander Kvashnin¹, Dmitrii Semenok¹, Ivan Kruglov^2,3, Artem Oganov^1,2,3,4

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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