Publications by authors named "Alexander Shapeev"

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Moment tensor potential and equivariant tensor network potential with explicit dispersion interactions.
Olga Chalykh, Dmitry Korogod, Ivan S Novikov, Max Hodapp, Nikita Rybin, Alexander V Shapeev

J Chem Phys· October 2025

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Accelerating the global search of adsorbate molecule positions using machine-learning interatomic potentials with active learning.
Olga Klimanova, Nikita Rybin, Alexander Shapeev

Phys Chem Chem Phys· April 2025

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Accelerating structure prediction of molecular crystals using actively trained moment tensor potential.
Nikita Rybin, Ivan S Novikov, Alexander Shapeev

Phys Chem Chem Phys· March 2025

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Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe-Al.
Alexey S Kotykhov, Konstantin Gubaev, Max Hodapp, Christian Tantardini, Alexander V Shapeev

Sci Rep· November 2023

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MLIP-3: Active learning on atomic environments with moment tensor potentials.
Evgeny Podryabinkin, Kamil Garifullin, Alexander Shapeev, Ivan Novikov

J Chem Phys· August 2023

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Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentials.
Bohayra Mortazavi, Xiaoying Zhuang, Timon Rabczuk, Alexander V Shapeev

Mater Horiz· June 2023

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Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach.
Xavier Gonze, Benjamin Seddon, James A Elliott, Christian Tantardini, Alexander V Shapeev

J Chem Theory Comput· October 2022

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Highly anisotropic mechanical and optical properties of 2D NbOX2 (X = Cl, Br, I) revealed by first-principle.
Bohayra Mortazavi, Masoud Shahrokhi, Brahmanandam Javvaji, Alexander V Shapeev, Xiaoying Zhuang

Nanotechnology· April 2022

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A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous CN monolayers.
Bohayra Mortazavi, Masoud Shahrokhi, Fazel Shojaei, Timon Rabczuk, Xiaoying Zhuang, Alexander V Shapeev

Nanoscale· March 2022

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Nanohardness from First Principles with Active Learning on Atomic Environments.
Evgeny V Podryabinkin, Alexander G Kvashnin, Milad Asgarpour, Igor I Maslenikov, Danila A Ovsyannikov, Alexander V Shapeev

J Chem Theory Comput· February 2022

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First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic Potentials.
Bohayra Mortazavi, Mohammad Silani, Evgeny V Podryabinkin, Timon Rabczuk, Xiaoying Zhuang, Alexander V Shapeev

Adv Mater· September 2021

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Metallization of diamond.
Zhe Shi, Ming Dao, Evgenii Tsymbalov, Alexander Shapeev, Ju Li

Proc Natl Acad Sci U S A· October 2020

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Young's Modulus and Tensile Strength of TiC MXene Nanosheets As Revealed by TEM Probing, AFM Nanomechanical Mapping, and Theoretical Calculations.
Konstantin L Firestein, Joel E von Treifeldt, Dmitry G Kvashnin, Joseph F S Fernando, Chao Zhang, Alexander V Shapeev

Nano Lett· August 2020

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Performance and Cost Assessment of Machine Learning Interatomic Potentials.
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Alexander V Shapeev

J Phys Chem A· January 2020

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Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H.
Ivan S Novikov, Alexander V Shapeev, Yury V Suleimanov

J Chem Phys· December 2019

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Deep elastic strain engineering of bandgap through machine learning.
Zhe Shi, Evgenii Tsymbalov, Ming Dao, Subra Suresh, Alexander Shapeev

Proc Natl Acad Sci U S A· March 2019

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Machine learning of molecular properties: Locality and active learning.
Konstantin Gubaev, Evgeny V Podryabinkin, Alexander V Shapeev

J Chem Phys· June 2018

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