A Reactive Force Field for Alumina Systems
ISBN/ISSN:
Poster
Blankenberge (Belgium)
Wednesday, 12 October, 2022 to Friday, 14 October, 2022
T. Verstraelen
Incorporating long-range interactions and polarization in machine learning potentials with explicit electrons
Thu, 15/09/2022
Ghent University AULA, Voldersstraat, Ghent
A frequency-dependent polarizable force field: ACKS2-omega
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ISBN/ISSN:
Talk
Conference / event / venue
19th International Conference on Density Functional Theory and its Applications
Brussels, Belgium
Sunday, 28 August, 2022 to Friday, 2 September, 2022
Accurately determining the transition temperature of metal halide perovskites via RPA calculations and phase-transferable machine learning potentials
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
ISBN/ISSN:
Talk
Conference / event / venue
NCCC XXIII
Noordwijkerhout,The Netherlands
Monday, 9 May, 2022 to Wednesday, 11 May, 2022
Optimizing Potential Energy Surface Models
The Fe-Si phase diagram: from electrical steel to the planet Mercury
Simulation of thermo-mechanical properties of Environmentally Acceptable Lubricants
Reactive Simulations of the Pyrolysis and Combustion Processes of Pesticides: Cyflufenamid as a Case Study
Quantitative predictions of density and viscosity through force matching
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