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Neural network interpolation of exchange-correlation functional

Scientific reports, 2020-05, Vol.10 (1), p.8000-8000, Article 8000

2020

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The ab initio potential energy curves of atom pairs and transport properties of high-temperature vapors of Cu and Si and their mixtures with He, Ar, and Xe gases

Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (6), p.4872-4898

2023

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Application of two-component neural network for exchange-correlation functional interpolation

Scientific reports, 2022-08, Vol.12 (1), p.14133-14133, Article 14133

2022

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Similarities and Differences between Na+ and K+ Distributions around DNA Obtained with Three Popular Water Models

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.7246-7259

2021

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Why Na+ has higher propensity than K+ to condense DNA in a crowded environment

The Journal of chemical physics, 2023-10, Vol.159 (14)

2023

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Kinetic simulations of laser-induced plume expansion from a copper target into a vacuum or argon background gas based on ab initio calculation of Cu–Cu, Ar–Ar, and Ar–Cu interactions

Physics of fluids (1994), 2020-10, Vol.32 (10)

2020

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Ultrafast Polarization Switching in BaTiO3 Nanomaterials: Combined Density Functional Theory and Coupled Oscillator Study

ACS omega, 2024-01, Vol.9 (4), p.4594-4599

2024

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Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”

Science (American Association for the Advancement of Science), 2022-08, Vol.377 (6606), p.eabq3385-eabq3385

2022

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Process Parameter Selection for Production of Stainless Steel 316L Using Efficient Multi-Objective Bayesian Optimization Algorithm

Materials, 2023-01, Vol.16 (3), p.1050

2023

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Solid-liquid phase transition inside van der Waals nanobubbles: an atomistic perspective

Physical chemistry chemical physics : PCCP, 2023-07, Vol.25 (28), p.18788-18796

2023

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Liquid-gas phase transition of Ar inside graphene nanobubbles on the graphite substrate

Nanotechnology, 2019-05, Vol.30 (21), p.215701-215701

2019

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Atomistic study of the solid state inside graphene nanobubbles

Scientific reports, 2017-12, Vol.7 (1), p.17906-7, Article 17906

2017

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Universal shape of graphene nanobubbles on metallic substrate

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (11), p.6935-694

2022

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Modeling of the phase transition inside graphene nanobubbles filled with ethane

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (33), p.1899-1814

2019

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The potential energy curves of atom pairs and transport properties of high-temperature vapors of Cu and Si and their mixtures with He, Ar, and Xe gases

Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (6), p.4872-4898

2023

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nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (42), p.25853-25863

2022

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Ultrafast Polarization Switching in BaTiO 3 Nanomaterials: Combined Density Functional Theory and Coupled Oscillator Study

ACS omega, 2024-01, Vol.9 (4), p.4594-4599

2024

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Atomistic Modeling of Grain Boundary Migration in Nickel

Advanced engineering materials, 2020-10, Vol.22 (10), p.n/a

2020

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Modeling of ultrafast polarization switching in PbTiO3

Materialia, 2023-03, Vol.27, Article 101681

2023

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Modeling of ultrafast polarization switching in PbTiO 3

Materialia, 2023-03, Vol.27, p.101681, Article 101681

2023

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Dynamic fracture kinetics, influence of temperature and microstructure in the atomistic model of aluminum

International journal of fracture, 2010-03, Vol.162 (1-2), p.127-136

2010

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Dynamic fracture kinetics, influence of temperature and microstructure in the atomistic model of aluminum

International journal of fracture, 2010, Vol.162 (1-2), p.127-136

2010

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Emergent Intelligence in Smart Ecosystems: Conflicts Resolution by Reaching Consensus in Resource Management

Mathematics (Basel), 2022-06, Vol.10 (11), p.1923

2022

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Autonomous Digital Twin of Enterprise: Method and Toolset for Knowledge-Based Multi-Agent Adaptive Management of Tasks and Resources in Real Time

Mathematics (Basel), 2022-05, Vol.10 (10), p.1662

2022

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Multi-agent Planning of the Network Traffic between Nanosatellites and Ground Stations

Procedia engineering, 2015, Vol.104, p.118-130

2015

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Neural network interpolation of exchange-correlation functional

The ab initio potential energy curves of atom pairs and transport properties of high-temperature vapors of Cu and Si and their mixtures with He, Ar, and Xe gases

Application of two-component neural network for exchange-correlation functional interpolation

Similarities and Differences between Na+ and K+ Distributions around DNA Obtained with Three Popular Water Models

Why Na+ has higher propensity than K+ to condense DNA in a crowded environment

Kinetic simulations of laser-induced plume expansion from a copper target into a vacuum or argon background gas based on ab initio calculation of Cu–Cu, Ar–Ar, and Ar–Cu interactions

Ultrafast Polarization Switching in BaTiO3 Nanomaterials: Combined Density Functional Theory and Coupled Oscillator Study

Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”

Process Parameter Selection for Production of Stainless Steel 316L Using Efficient Multi-Objective Bayesian Optimization Algorithm

Solid-liquid phase transition inside van der Waals nanobubbles: an atomistic perspective

Liquid-gas phase transition of Ar inside graphene nanobubbles on the graphite substrate

Atomistic study of the solid state inside graphene nanobubbles

Universal shape of graphene nanobubbles on metallic substrate

Modeling of the phase transition inside graphene nanobubbles filled with ethane

The potential energy curves of atom pairs and transport properties of high-temperature vapors of Cu and Si and their mixtures with He, Ar, and Xe gases

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

Ultrafast Polarization Switching in BaTiO 3 Nanomaterials: Combined Density Functional Theory and Coupled Oscillator Study

Atomistic Modeling of Grain Boundary Migration in Nickel

Modeling of ultrafast polarization switching in PbTiO3

Modeling of ultrafast polarization switching in PbTiO 3

Dynamic fracture kinetics, influence of temperature and microstructure in the atomistic model of aluminum

Dynamic fracture kinetics, influence of temperature and microstructure in the atomistic model of aluminum

Emergent Intelligence in Smart Ecosystems: Conflicts Resolution by Reaching Consensus in Resource Management

Autonomous Digital Twin of Enterprise: Method and Toolset for Knowledge-Based Multi-Agent Adaptive Management of Tasks and Resources in Real Time

Multi-agent Planning of the Network Traffic between Nanosatellites and Ground Stations

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