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Physical Chemistry Chemical Physics : PCCP
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August 2, 2019
Solvation dynamics: improved reproduction of the time-dependent Stokes shift with polarizable empirical force field chromophore models
Esther Heid, Stella Schmode, Payal Chatterjee, et al.
Digital Discovery
|
September 29, 2025
Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states
Johannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian, et al.
Chemical Science
|
December 15, 2023
EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions
Esther Heid, Daniel Probst, William H Green, et al.
Journal of Chemical Information and Modeling
|
June 20, 2023
Characterizing Uncertainty in Machine Learning for Chemistry
Esther Heid, Charles J McGill, Florence H Vermeire, et al.
Digital Discovery
|
November 5, 2025
GoFlow: efficient transition state geometry prediction with flow matching and E(3)-equivariant neural networks
Leonard Galustian, Konstantin Mark, Johannes Karwounopoulos, et al.
The Journal of Chemical Physics
|
August 22, 2021
Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field
Roxanne Berthin, Alessandra Serva, Kyle G Reeves, et al.
The Journal of Chemical Physics
|
May 22, 2023
Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning
Jesús Carrete, Hadrián Montes-Campos, Ralf Wanzenböck, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 7, 2021
The physical significance of the Kamlet-Taft <i>π</i>* parameter of ionic liquids
Nadine Weiß, Caroline H Schmidt, Gabi Thielemann, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 27, 2022
Collectivity in ionic liquids: a temperature dependent, polarizable molecular dynamics study
András Szabadi, Philipp Honegger, Flora Schöfbeck, et al.
The Journal of Chemical Physics
|
May 10, 2019
Computational spectroscopy of trehalose, sucrose, maltose, and glucose: A comprehensive study of TDSS, NQR, NOE, and DRS
Esther Heid, Philipp Honegger, Daniel Braun, et al.
Page
of 5
Search research articles
Search
Showing results (21-30 of 42) with videos related to
Sort By:
Page
of 5
Physical Chemistry Chemical Physics : PCCP
|
August 2, 2019
Solvation dynamics: improved reproduction of the time-dependent Stokes shift with polarizable empirical force field chromophore models
Esther Heid, Stella Schmode, Payal Chatterjee, et al.
Digital Discovery
|
September 29, 2025
Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states
Johannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian, et al.
Chemical Science
|
December 15, 2023
EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions
Esther Heid, Daniel Probst, William H Green, et al.
Journal of Chemical Information and Modeling
|
June 20, 2023
Characterizing Uncertainty in Machine Learning for Chemistry
Esther Heid, Charles J McGill, Florence H Vermeire, et al.
Digital Discovery
|
November 5, 2025
GoFlow: efficient transition state geometry prediction with flow matching and E(3)-equivariant neural networks
Leonard Galustian, Konstantin Mark, Johannes Karwounopoulos, et al.
The Journal of Chemical Physics
|
August 22, 2021
Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field
Roxanne Berthin, Alessandra Serva, Kyle G Reeves, et al.
The Journal of Chemical Physics
|
May 22, 2023
Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning
Jesús Carrete, Hadrián Montes-Campos, Ralf Wanzenböck, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 7, 2021
The physical significance of the Kamlet-Taft <i>π</i>* parameter of ionic liquids
Nadine Weiß, Caroline H Schmidt, Gabi Thielemann, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 27, 2022
Collectivity in ionic liquids: a temperature dependent, polarizable molecular dynamics study
András Szabadi, Philipp Honegger, Flora Schöfbeck, et al.
The Journal of Chemical Physics
|
May 10, 2019
Computational spectroscopy of trehalose, sucrose, maltose, and glucose: A comprehensive study of TDSS, NQR, NOE, and DRS
Esther Heid, Philipp Honegger, Daniel Braun, et al.
Page
of 5