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Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials

Physical review letters, 2017-03, Vol.118 (10), p.106101-106101, Article 106101

2017

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Predicted Surface Composition and Thermodynamic Stability of MXenes in Solution

Journal of physical chemistry. C, 2016-02, Vol.120 (6), p.3550-3556

2016

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Computational discovery and characterization of polymorphic two-dimensional IV–V materials

Applied physics letters, 2016-11, Vol.109 (19)

2016

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Multi-Step Topochemical Pathway to Metastable Mo2AlB2 and Related Two-Dimensional Nanosheet Heterostructures

Journal of the American Chemical Society, 2019-07, Vol.141 (27), p.10852-10861

2019

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Behavior of molecules and molecular ions near a field emitter

New journal of physics, 2016-03, Vol.18 (3), p.33031

2016

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Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene

ACS applied materials & interfaces, 2017-10, Vol.9 (39), p.34467-34479

2017

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Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-08, Vol.116 (30), p.7976-7991

2012

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Influence of phase and interface properties on the stress state dependent fracture initiation behavior in DP steels through computational modeling

Materials science & engineering. A, Structural materials : properties, microstructure and processing, 2020-03, Vol.776 (C), p.138981, Article 138981

2020

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Reactive Potentials for Advanced Atomistic Simulations

Annual review of materials research, 2013-07, Vol.43 (1), p.109-129

2013

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Three-dimensional atomic scale electron density reconstruction of octahedral tilt epitaxy in functional perovskites

Nature communications, 2018-12, Vol.9 (1), p.5220-11, Article 5220

2018

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Effects of surface charge and cluster size on the electrochemical dissolution of platinum nanoparticles using COMB3 and continuum electrolyte models

The Journal of chemical physics, 2020-02, Vol.152 (6), p.064102-064102

2020

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Nanoindentation of gold and gold alloys by molecular dynamics simulation

Materials science & engineering. A, Structural materials : properties, microstructure and processing, 2016-01, Vol.651, p.346-357

2016

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Mechanical behavior of MoS2 nanotubes under compression, tension, and torsion from molecular dynamics simulations

Journal of applied physics, 2012-12, Vol.112 (12)

2012

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Defect Engineering of BiI3 Single Crystals: Enhanced Electrical and Radiation Performance for Room Temperature Gamma-Ray Detection

Journal of physical chemistry. C, 2014-02, Vol.118 (6), p.3244-3250

2014

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Three decades of many-body potentials in materials research

MRS bulletin, 2012-05, Vol.37 (5), p.469-473

2012

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A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons

Journal of physics. Condensed matter, 2002-02, Vol.14 (4), p.783-802

2002

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Critical assessment of UO2 classical potentials for thermal conductivity calculations

Journal of materials science, 2012-11, Vol.47 (21), p.7693-7702

2012

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Predicted Separation of Acid Gases from Gas Mixtures by Functionalized Porous Aromatic Frameworks

Langmuir, 2024-03, Vol.40 (11), p.5688-5694

2024

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Predicted mechanical properties of a coiled carbon nanotube

Carbon (New York), 2012-03, Vol.50 (3), p.968-976

2012

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Two-Dimensional Intrinsic Half-Metals With Large Spin Gaps

Nano letters, 2017-09, Vol.17 (9), p.5251-5257

2017

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A charge optimized many-body (comb) potential for titanium and titania

Journal of physics. Condensed matter, 2014-08, Vol.26 (31), p.315007-315007

2014

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Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design

Scientific reports, 2015-12, Vol.5 (1), p.17960-17960, Article 17960

2015

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Optimized utilization of COMB3 reactive potentials in LAMMPS

The Journal of chemical physics, 2020-06, Vol.152 (22), p.224702-224702

2020

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Molecular dynamics investigation of the lubrication mechanism of carbon nano-onions

Computational materials science, 2012-03, Vol.54, p.91-96

2012

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Carbon Nanotubes: Synthesis, Properties, and Applications

Critical reviews in solid state and materials sciences, 2001-07, Vol.26 (3), p.145-249

2001

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Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials

Predicted Surface Composition and Thermodynamic Stability of MXenes in Solution

Computational discovery and characterization of polymorphic two-dimensional IV–V materials

Multi-Step Topochemical Pathway to Metastable Mo2AlB2 and Related Two-Dimensional Nanosheet Heterostructures

Behavior of molecules and molecular ions near a field emitter

Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene

Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions

Influence of phase and interface properties on the stress state dependent fracture initiation behavior in DP steels through computational modeling

Reactive Potentials for Advanced Atomistic Simulations

Three-dimensional atomic scale electron density reconstruction of octahedral tilt epitaxy in functional perovskites

Effects of surface charge and cluster size on the electrochemical dissolution of platinum nanoparticles using COMB3 and continuum electrolyte models

Nanoindentation of gold and gold alloys by molecular dynamics simulation

Mechanical behavior of MoS2 nanotubes under compression, tension, and torsion from molecular dynamics simulations

Defect Engineering of BiI3 Single Crystals: Enhanced Electrical and Radiation Performance for Room Temperature Gamma-Ray Detection

Three decades of many-body potentials in materials research

A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons

Critical assessment of UO2 classical potentials for thermal conductivity calculations

Predicted Separation of Acid Gases from Gas Mixtures by Functionalized Porous Aromatic Frameworks

Predicted mechanical properties of a coiled carbon nanotube

Two-Dimensional Intrinsic Half-Metals With Large Spin Gaps

A charge optimized many-body (comb) potential for titanium and titania

Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design

Optimized utilization of COMB3 reactive potentials in LAMMPS

Molecular dynamics investigation of the lubrication mechanism of carbon nano-onions

Carbon Nanotubes: Synthesis, Properties, and Applications

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