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Chemical Science
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November 20, 2025
Explainable artificial intelligence for materials discovery: application to catalysts for the HER and ORR
Valentin Vassilev-Galindo, Javier LLorca
The Journal of Chemical Physics
|
March 9, 2021
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules
Valentin Vassilev-Galindo, Gregory Fonseca, Igor Poltavsky, et al.
The Journal of Chemical Physics
|
April 3, 2021
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning
Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
October 1, 2025
Computational Study to Assess the Influence of Elastic Strains on the Catalytic Activity of Au Surfaces for the HER and ORR Including the Effect of Coverage
Diego Schaefer-Dalmau, Carmen Martínez-Alonso, Javier LLorca, et al.
Nature Communications
|
July 11, 2023
Author Correction: Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.
Nature Communications
|
June 15, 2023
Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.
Nature Communications
|
May 21, 2024
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors
Miguel Gallegos, Valentin Vassilev-Galindo, Igor Poltavsky, et al.
Nature Communications
|
January 20, 2021
Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
Huziel E Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.
Chemical Reviews
|
July 7, 2021
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
John A Keith, Valentin Vassilev-Galindo, Bingqing Cheng, et al.
Science Advances
|
January 11, 2023
Accurate global machine learning force fields for molecules with hundreds of atoms
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T Unke, et al.
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Search research articles
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Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
Chemical Science
|
November 20, 2025
Explainable artificial intelligence for materials discovery: application to catalysts for the HER and ORR
Valentin Vassilev-Galindo, Javier LLorca
The Journal of Chemical Physics
|
March 9, 2021
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules
Valentin Vassilev-Galindo, Gregory Fonseca, Igor Poltavsky, et al.
The Journal of Chemical Physics
|
April 3, 2021
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning
Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
October 1, 2025
Computational Study to Assess the Influence of Elastic Strains on the Catalytic Activity of Au Surfaces for the HER and ORR Including the Effect of Coverage
Diego Schaefer-Dalmau, Carmen Martínez-Alonso, Javier LLorca, et al.
Nature Communications
|
July 11, 2023
Author Correction: Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.
Nature Communications
|
June 15, 2023
Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.
Nature Communications
|
May 21, 2024
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors
Miguel Gallegos, Valentin Vassilev-Galindo, Igor Poltavsky, et al.
Nature Communications
|
January 20, 2021
Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
Huziel E Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.
Chemical Reviews
|
July 7, 2021
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
John A Keith, Valentin Vassilev-Galindo, Bingqing Cheng, et al.
Science Advances
|
January 11, 2023
Accurate global machine learning force fields for molecules with hundreds of atoms
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T Unke, et al.
Page
of 2