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LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Computer physics communications, 2022-02, Vol.271 (C), p.108171, Article 108171

2022

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Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics

Journal of molecular biology, 2021-05, Vol.433 (11), p.166841-166841, Article 166841

2021

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LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP

Computer physics communications, 2023-05, Vol.286, p.108667, Article 108667

2023

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Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps

Computational materials science, 2020-04, Vol.175, p.109584, Article 109584

2020

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Strong scaling of general-purpose molecular dynamics simulations on GPUs

Computer physics communications, 2015-07, Vol.192 (C), p.97-107

2015

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The use of molecular dynamics method to evaluate the thermo-physical properties of Cu nanoparticles dispersed in Paraffin wax PCM

Journal of the Taiwan Institute of Chemical Engineers, 2024-12, Vol.165, p.105785, Article 105785

2024

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Effects of polishing media on the surface chemical and micromechanical properties of SiC

Computational materials science, 2024-01, Vol.233, p.112753, Article 112753

2024

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Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

Journal of the Electrochemical Society, 2017-01, Vol.164 (11), p.E3159-E3170

2017

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Recent advances of molecular dynamics simulations in nanotribology

Journal of molecular liquids, 2021-08, Vol.335, p.116154, Article 116154

2021

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Exploring the novel carbon allotropes: Phagraphene and Pentagraphene

Materials today : proceedings, 2024-04

2024

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Atomistic characterization of multi nano-crystal formation process in Fe–Cr–Ni alloy during directional solidification: Perspective to the additive manufacturing

Materials chemistry and physics, 2023-10, Vol.308, p.128242, Article 128242

2023

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Application of electric field to aluminum/copper/aluminum trilayer nanocomposites and determination of mechanical properties: A molecular dynamics approach

Physica A, 2024-11, Vol.653, p.130104, Article 130104

2024

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Analysis of Surfactant and Polymer Behavior on Water/Oil Systems as Additives in Enhanced Oil Recovery (EOR) Technology through Molecular Dynamics Simulation: A Preliminary Study

Journal of earth energy engineering, 2023-08, Vol.12 (2s), p.27-39

2023

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Modeling chemical reactions in classical molecular dynamics simulations

Polymer (Guilford), 2017-10, Vol.128, p.211-217

2017

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Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials

Nano letters, 2018-09, Vol.18 (9), p.6009-6016

2018

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LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments

Computer physics communications, 2018-07, Vol.228, p.209-218

2018

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The growth mechanism of Co atoms on Cu substrates

Physica scripta, 2024-03, Vol.99 (3), p.35404

2024

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Effects of variable electric field on crack growth of aluminum nanoplate: A molecular dynamics approach

International communications in heat and mass transfer, 2024-12, Vol.159, p.108091, Article 108091

2024

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Nonequilibrium free-energy calculation of solids using LAMMPS

Computational materials science, 2016-02, Vol.112, p.333-341

2016

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Dopant effect on Li+ ion transport in NASICON-type solid electrolyte: Insights from molecular dynamics simulations and experiments

Ceramics international, 2022-05, Vol.48 (9), p.12142-12151

2022

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Molecular dynamics based kinetic Monte Carlo simulation for accelerated diffusion

Computational materials science, 2023-02, Vol.218, p.111929, Article 111929

2023

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Existence state of Ti in diamond-like carbon coatings and its effects on hybrid structure and residual stress: Molecular dynamics simulations

Computational materials science, 2024-02, Vol.234, p.112790, Article 112790

2024

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Impacting-bouncing nanodroplets on superhydrophobic surfaces under electric fields

Colloids and surfaces. A, Physicochemical and engineering aspects, 2021-11, Vol.629, p.127513, Article 127513

2021

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Fe–Al core-shell structure as an efficient catalyst for dual hydrogen production and storage by thermochemical water splitting: A reactive molecular dynamic simulation

International journal of hydrogen energy, 2024-01, Vol.52, p.1498-1506

2024

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Computation of the thermal elastic constants for arbitrary manybody potentials in LAMMPS using the stress-fluctuation formalism

Computer physics communications, 2023-05, Vol.286 (C), p.108674, Article 108674

2023

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LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics

LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP

Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps

Strong scaling of general-purpose molecular dynamics simulations on GPUs

The use of molecular dynamics method to evaluate the thermo-physical properties of Cu nanoparticles dispersed in Paraffin wax PCM

Effects of polishing media on the surface chemical and micromechanical properties of SiC

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

Recent advances of molecular dynamics simulations in nanotribology

Exploring the novel carbon allotropes: Phagraphene and Pentagraphene

Atomistic characterization of multi nano-crystal formation process in Fe–Cr–Ni alloy during directional solidification: Perspective to the additive manufacturing

Application of electric field to aluminum/copper/aluminum trilayer nanocomposites and determination of mechanical properties: A molecular dynamics approach

Analysis of Surfactant and Polymer Behavior on Water/Oil Systems as Additives in Enhanced Oil Recovery (EOR) Technology through Molecular Dynamics Simulation: A Preliminary Study

Modeling chemical reactions in classical molecular dynamics simulations

Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials

LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments

The growth mechanism of Co atoms on Cu substrates

Effects of variable electric field on crack growth of aluminum nanoplate: A molecular dynamics approach

Nonequilibrium free-energy calculation of solids using LAMMPS

Dopant effect on Li+ ion transport in NASICON-type solid electrolyte: Insights from molecular dynamics simulations and experiments

Molecular dynamics based kinetic Monte Carlo simulation for accelerated diffusion

Existence state of Ti in diamond-like carbon coatings and its effects on hybrid structure and residual stress: Molecular dynamics simulations

Impacting-bouncing nanodroplets on superhydrophobic surfaces under electric fields

Fe–Al core-shell structure as an efficient catalyst for dual hydrogen production and storage by thermochemical water splitting: A reactive molecular dynamic simulation

Computation of the thermal elastic constants for arbitrary manybody potentials in LAMMPS using the stress-fluctuation formalism

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