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Journal of Chemical Theory and Computation
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February 16, 2022
Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential
Maarten Cools-Ceuppens, Joni Dambre, Toon Verstraelen
Journal of Chemical Theory and Computation
|
December 23, 2022
Quantum Free Energy Profiles for Molecular Proton Transfers
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, et al.
Nature Communications
|
February 23, 2023
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
Massimo Bocus, Ruben Goeminne, Aran Lamaire, et al.
Journal of Computational Chemistry
|
December 28, 2020
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
Toon Verstraelen, William Adams, Leila Pujal, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 4) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
February 16, 2022
Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential
Maarten Cools-Ceuppens, Joni Dambre, Toon Verstraelen
Journal of Chemical Theory and Computation
|
December 23, 2022
Quantum Free Energy Profiles for Molecular Proton Transfers
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, et al.
Nature Communications
|
February 23, 2023
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
Massimo Bocus, Ruben Goeminne, Aran Lamaire, et al.
Journal of Computational Chemistry
|
December 28, 2020
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
Toon Verstraelen, William Adams, Leila Pujal, et al.
Page
of 1