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Density-functional calculations of defect formation energies using supercell methods : Defects in diamond

Physical review. B, Condensed matter and materials physics, 2005-01, Vol.71 (3), p.035206.1-035206.12, Article 035206

2005

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Layer-wise relevance propagation of InteractionNet explains protein-ligand interactions at the atom level

Scientific reports, 2020-12, Vol.10 (1), p.21155, Article 21155

2020

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Cluster Expansion Method for Simulating Realistic Size of Nanoparticle Catalysts with an Application in CO2 Electroreduction

Journal of physical chemistry. C, 2018-04, Vol.122 (16), p.9245-9254

2018

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Molecular hydrodynamics: Vortex formation and sound wave propagation

The Journal of chemical physics, 2018-01, Vol.148 (2), p.024506-024506

2018

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Nature of self-diffusion in two-dimensional fluids

New journal of physics, 2017-12, Vol.19 (12), p.123038

2017

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Effects of Pooling Operations on Prediction of Ligand Rotation‐Dependent Protein–Ligand Binding in 3D Graph Convolutional Network

Bulletin of the Korean Chemical Society, 2021, 42(5), , pp.744-747

2021

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Topological Quantities Determining the Folding/Unfolding Rate of Two-state Folding Proteins

Journal of solution chemistry, 2010-07, Vol.39 (7), p.943-958

2010

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Effect of potential energy distribution on the melting of clusters

Physical review letters, 2001-02, Vol.86 (6), p.999-1002

2001

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Normal versus anomalous self-diffusion in two-dimensional fluids: memory function approach and generalized asymptotic Einstein relation

The Journal of chemical physics, 2014-12, Vol.141 (21), p.214112-214112

2014

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First-Principles Studies on Twinnability of Magnesium Alloys: Effects of Yttrium and Lithium on ( 101̄1)[1̄012] Compression Twinning Deformation Processes

Metals and Materials International, 2018, 24(4), , pp.720-729

2018

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Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+ U Methods

Frontiers in chemistry, 2019, Vol.7, p.47-47

2019

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Melting behaviors of icosahedral metal clusters studied by Monte Carlo simulations

Journal of computational chemistry, 2000-04, Vol.21 (5), p.380-387

2000

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Effects of nonmagnetic impurities on the spin transport property of a graphene nanoribbon device

The Journal of chemical physics, 2009-06, Vol.130 (21), p.214103-214103

2009

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Understanding dynamics in coarse-grained models. III. Roles of rotational motion and translation-rotation coupling in coarse-grained dynamics

The Journal of chemical physics, 2023-10, Vol.159 (16)

2023

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uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding

Journal of the American Chemical Society, 2020-02, Vol.142 (5), p.2346-2354

2020

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Tuned Chemical Bonding Ability of Au at Grain Boundaries for Enhanced Electrochemical CO2 Reduction

ACS catalysis, 2016-07, Vol.6 (7), p.4443-4448

2016

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Density-functional calculations of defect formation energies using the supercell method : Brillouin-zone sampling

Physical review. B, Condensed matter and materials physics, 2005-06, Vol.71 (24), p.245204.1-245204.7, Article 245204

2005

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Threading Subunits for Polymers to Predict the Equilibrium Ensemble of Solid Polymer Electrolytes

The journal of physical chemistry letters, 2024-02, Vol.15 (5), p.1227-1233

2024

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MolNet_Equi: A Chemically Intuitive, Rotation‐Equivariant Graph Neural Network

Chemistry, an Asian journal, 2024-01, Vol.19 (1), p.e202300684-n/a

2024

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Brownian motion from molecular dynamics

Chemical physics, 2010-10, Vol.375 (2-3), p.316-326

2010

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MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties

Chemistry, an Asian journal, 2022-08, Vol.17 (16), p.e202200269-n/a

2022

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Nature of intrinsic uncertainties in equilibrium molecular dynamics estimation of shear viscosity for simple and complex fluids

The Journal of chemical physics, 2018-07, Vol.149 (4), p.044510-044510

2018

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Theoretical study of the microscopic origin of magnetocrystalline anisotropy in Fe16N2 and its alloys: comparison with the other L10 alloys

Journal of physics. Condensed matter, 2020, Vol.32 (3), p.035801-035801

2020

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Theoretical study of the microscopic origin of magnetocrystalline anisotropy in Fe 16 N 2 and its alloys: comparison with the other L1 0 alloys

Journal of physics. Condensed matter, 2020-01, Vol.32 (3), p.035801

2020

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Density-dependent finite system-size effects in equilibrium molecular dynamics estimation of shear viscosity: Hydrodynamic and configurational study

The Journal of chemical physics, 2019-09, Vol.151 (10)

2019

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Density-functional calculations of defect formation energies using supercell methods : Defects in diamond

Layer-wise relevance propagation of InteractionNet explains protein-ligand interactions at the atom level

Cluster Expansion Method for Simulating Realistic Size of Nanoparticle Catalysts with an Application in CO2 Electroreduction

Molecular hydrodynamics: Vortex formation and sound wave propagation

Nature of self-diffusion in two-dimensional fluids

Effects of Pooling Operations on Prediction of Ligand Rotation‐Dependent Protein–Ligand Binding in 3D Graph Convolutional Network

Topological Quantities Determining the Folding/Unfolding Rate of Two-state Folding Proteins

Effect of potential energy distribution on the melting of clusters

Normal versus anomalous self-diffusion in two-dimensional fluids: memory function approach and generalized asymptotic Einstein relation

First-Principles Studies on Twinnability of Magnesium Alloys: Effects of Yttrium and Lithium on ( 101̄1)[1̄012] Compression Twinning Deformation Processes

Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+ U Methods

Melting behaviors of icosahedral metal clusters studied by Monte Carlo simulations

Effects of nonmagnetic impurities on the spin transport property of a graphene nanoribbon device

Understanding dynamics in coarse-grained models. III. Roles of rotational motion and translation-rotation coupling in coarse-grained dynamics

uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding

Tuned Chemical Bonding Ability of Au at Grain Boundaries for Enhanced Electrochemical CO2 Reduction

Density-functional calculations of defect formation energies using the supercell method : Brillouin-zone sampling

Threading Subunits for Polymers to Predict the Equilibrium Ensemble of Solid Polymer Electrolytes

MolNet_Equi: A Chemically Intuitive, Rotation‐Equivariant Graph Neural Network

Brownian motion from molecular dynamics

MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties

Nature of intrinsic uncertainties in equilibrium molecular dynamics estimation of shear viscosity for simple and complex fluids

Theoretical study of the microscopic origin of magnetocrystalline anisotropy in Fe16N2 and its alloys: comparison with the other L10 alloys

Theoretical study of the microscopic origin of magnetocrystalline anisotropy in Fe 16 N 2 and its alloys: comparison with the other L1 0 alloys

Density-dependent finite system-size effects in equilibrium molecular dynamics estimation of shear viscosity: Hydrodynamic and configurational study

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