T. Verstraelen

Accurately determining the transition temperature of metal halide perovskites via RPA calculations and phase-transferable machine learning potentials

T. Braeckevelt, R. Goeminne, S. Vandenhaute, S. Borgmans, T. Verstraelen, J.A. Steele, M. Roeffaers, J. Hofkens, S.M.J. Rogge, V. Van Speybroeck
ISBN/ISSN:
Talk

Conference / event / venue 

DFT2022
Brussels, Belgium
Monday, 29 August, 2022 to Friday, 2 September, 2022

The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials

M. Bocus, R. Goeminne, A. Lamaire, M. Cools-Ceuppens, T. Verstraelen, V. Van Speybroeck
ISBN/ISSN:
Talk

Conference / event / venue 

NCCC XXIII
Noordwijkerhout,The Netherlands
Monday, 9 May, 2022 to Wednesday, 11 May, 2022

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