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Alexander V Shapeev

Showing results (1-10 of 13) with videos related to

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The Journal of Chemical Physics|July 2, 2018
Machine learning of molecular properties: Locality and active learningKonstantin Gubaev, Evgeny V Podryabinkin, Alexander V 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
Materials Horizons|April 4, 2023
Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentialsBohayra Mortazavi, Xiaoying Zhuang, Timon Rabczuk, et al.
Nanotechnology|March 29, 2022
Highly anisotropic mechanical and optical properties of 2D NbOX2 (X = Cl, Br, I) revealed by first-principleBohayra Mortazavi, Masoud Shahrokhi, Brahmanandam Javvaji, et al.
Journal of Chemical Theory and Computation|September 13, 2022
Constrained Density Functional Theory: A Potential-Based Self-Consistency ApproachXavier Gonze, Benjamin Seddon, James A Elliott, et al.
Advanced Materials (Deerfield Beach, Fla.)|July 23, 2021
First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic PotentialsBohayra Mortazavi, Mohammad Silani, Evgeny V Podryabinkin, et al.
Nanoscale|March 7, 2022
A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C<sub>5</sub>N monolayersBohayra Mortazavi, Masoud Shahrokhi, Fazel Shojaei, et al.
The Journal of Chemical Physics|October 2, 2025
Moment tensor potential and equivariant tensor network potential with explicit dispersion interactionsOlga Chalykh, Dmitry Korogod, Ivan S Novikov, et al.
The Journal of Chemical Physics|February 12, 2026
Incorporating Coulomb interactions with fixed charges in moment tensor potentials and equivariant tensor network potentialsDmitry Korogod, Olga Chalykh, Max Hodapp, et al.
Scientific Reports|November 13, 2023
Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe-AlAlexey S Kotykhov, Konstantin Gubaev, Max Hodapp, et al.
Pageof 2

Showing results (1-10 of 13) with videos related to

Sort By:
Pageof 2
The Journal of Chemical Physics|July 2, 2018
Machine learning of molecular properties: Locality and active learningKonstantin Gubaev, Evgeny V Podryabinkin, Alexander V 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
Materials Horizons|April 4, 2023
Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentialsBohayra Mortazavi, Xiaoying Zhuang, Timon Rabczuk, et al.
Nanotechnology|March 29, 2022
Highly anisotropic mechanical and optical properties of 2D NbOX2 (X = Cl, Br, I) revealed by first-principleBohayra Mortazavi, Masoud Shahrokhi, Brahmanandam Javvaji, et al.
Journal of Chemical Theory and Computation|September 13, 2022
Constrained Density Functional Theory: A Potential-Based Self-Consistency ApproachXavier Gonze, Benjamin Seddon, James A Elliott, et al.
Advanced Materials (Deerfield Beach, Fla.)|July 23, 2021
First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic PotentialsBohayra Mortazavi, Mohammad Silani, Evgeny V Podryabinkin, et al.
Nanoscale|March 7, 2022
A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C<sub>5</sub>N monolayersBohayra Mortazavi, Masoud Shahrokhi, Fazel Shojaei, et al.
The Journal of Chemical Physics|October 2, 2025
Moment tensor potential and equivariant tensor network potential with explicit dispersion interactionsOlga Chalykh, Dmitry Korogod, Ivan S Novikov, et al.
The Journal of Chemical Physics|February 12, 2026
Incorporating Coulomb interactions with fixed charges in moment tensor potentials and equivariant tensor network potentialsDmitry Korogod, Olga Chalykh, Max Hodapp, et al.
Scientific Reports|November 13, 2023
Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe-AlAlexey S Kotykhov, Konstantin Gubaev, Max Hodapp, et al.
Pageof 2