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Physical Chemistry Chemical Physics : PCCP
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February 20, 2025
Accelerating structure prediction of molecular crystals using actively trained moment tensor potential
Nikita Rybin, Ivan S Novikov, Alexander Shapeev
The Journal of Chemical Physics
|
December 16, 2019
Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H<sub>2</sub>
Ivan S Novikov, Alexander V Shapeev, Yury V Suleimanov
The Journal of Chemical Physics
|
December 30, 2025
Low-rank matrix and tensor approximations for compression of machine-learning interatomic potentials
Igor Vorotnikov, Fedor Romashov, Nikita Rybin, et al.
The Journal of Chemical Physics
|
February 12, 2026
Incorporating Coulomb interactions with fixed charges in moment tensor potentials and equivariant tensor network potentials
Dmitry Korogod, Olga Chalykh, Max Hodapp, et al.
The Journal of Chemical Physics
|
October 2, 2025
Moment tensor potential and equivariant tensor network potential with explicit dispersion interactions
Olga Chalykh, Dmitry Korogod, Ivan S Novikov, et al.
Scientific Reports
|
November 13, 2023
Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe-Al
Alexey S Kotykhov, Konstantin Gubaev, Max Hodapp, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 6) with videos related to
Sort By:
Page
of 1
Physical Chemistry Chemical Physics : PCCP
|
February 20, 2025
Accelerating structure prediction of molecular crystals using actively trained moment tensor potential
Nikita Rybin, Ivan S Novikov, Alexander Shapeev
The Journal of Chemical Physics
|
December 16, 2019
Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H<sub>2</sub>
Ivan S Novikov, Alexander V Shapeev, Yury V Suleimanov
The Journal of Chemical Physics
|
December 30, 2025
Low-rank matrix and tensor approximations for compression of machine-learning interatomic potentials
Igor Vorotnikov, Fedor Romashov, Nikita Rybin, et al.
The Journal of Chemical Physics
|
February 12, 2026
Incorporating Coulomb interactions with fixed charges in moment tensor potentials and equivariant tensor network potentials
Dmitry Korogod, Olga Chalykh, Max Hodapp, et al.
The Journal of Chemical Physics
|
October 2, 2025
Moment tensor potential and equivariant tensor network potential with explicit dispersion interactions
Olga Chalykh, Dmitry Korogod, Ivan S Novikov, et al.
Scientific Reports
|
November 13, 2023
Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe-Al
Alexey S Kotykhov, Konstantin Gubaev, Max Hodapp, et al.
Page
of 1