2D Oxides Realized via Confinement Heteroepitaxy

A Combined Computational and Experimental Study of Ion-Beam Modification of Carbon Nanotube Bundles

A Computational Study of Molecular Diffusion and Dynamic Flow through Carbon Nanotubes

A Mechanism for TiO 2 Formation on Stepped TiN(001) from First-Principles Calculations

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

scientific article

A charge optimized many-body potential for titanium nitride (TiN)

scientific article published on 06 June 2014

A charge-optimized many-body potential for the U-UO2-O2 system.

scientific article published on 25 November 2013

A computational study of SrTiO 3 thin film deposition: Morphology and growth modes

A critical assessment of interatomic potentials for ceria with application to its elastic properties

A molecular dynamics study of thin-film formation via molecular cluster beam deposition: effect of incident species

A reactive empirical bond order (REBO) potential for hydrocarbon–oxygen interactions

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

A torsional parametric oscillator based on carbon nanotubes

Ab Initio Calculations of Intrinsic Defects in Rutile TiO2

Ab Initio Calculations of Pristine and Doped Zirconia Σ5 (310)/[001] Tilt Grain Boundaries

Ab initio molecular dynamics study of methanol adsorption on copper clusters

scientific article published in January 2007

Acetylene Ion Enhanced Bonding of PbS Nanoparticles to Quaterthiophene in Thin Films

Adhesion and diffusion at TiN/TiO2 interfaces: A first principles study

Amorphization of α-quartz and comparative study of defects in amorphized quartz and Si nanocrystals embedded in amorphous silica

scientific article published in October 2010

Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems

scientific article published on 19 December 2017

Atomic-Level Simulation of Ferroelectricity in Oxides: Current Status and Opportunities

Atomic-Scale Quantification of the Chemical Modification of Polystyrene through S, SC, and SH Deposition from Molecular Dynamics Simulations

Atomistic simulations of copper oxidation and Cu/Cu 2 O interfaces using charge-optimized many-body potentials

Atomistic simulations of organic thin film deposition through hyperthermal cluster impacts

Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials

Behavior of molecules and molecular ions near a field emitter

article published in 2016

Building a better unit cell: application to the Ag(111)/GaAs(110) system

Carbon Nanotubes: Synthesis, Properties, and Applications

Carbon doping of WS monolayers: Bandgap reduction and p-type doping transport

scientific article published on 24 May 2019

Ceramic/metal interface structures and their relationship to atomic- and meso-scale properties

Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad

Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures

scientific article published on 07 July 2015

Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases.

scientific article published on 3 August 2015

Charge optimized many-body potential for aluminum

scientific article published on 19 November 2014

Charge optimized many-body potential for the Si ∕ SiO 2 system

Charge-optimized many-body (COMB) potential for zirconium

Charge-optimized many-body potential for the hafnium/hafnium oxide system

Chemical Modification of Polypropylene and Polystyrene through Fluorocarbon Ion Beam Deposition

Chemical functionalization of carbon nanotubes

scientific article

Chemical modification of the poly(vinylidene fluoride-trifluoroethylene) copolymer surface through fluorocarbon ion beam deposition

Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials

Classical interatomic potential for orthorhombic uranium

scientific article published on 10 May 2012

Combined Experimental and Computational Methods Reveal the Evolution of Buried Interfaces during Synthesis of Ferroelectric Thin Films

Combined computational and experimental study of Ar beam induced defect formation in graphite

Comparison of growth of hydrocarbon thin films by molecular-beam and cluster-beam deposition: atomistic simulations

Comparison of morphology and mechanical properties of surfactant aggregates at water-silica and water-graphite interfaces from molecular dynamics simulations

scientific article published on 23 September 2005

Compression of carbon nanotubes filled with C60, CH4, or Ne: predictions from molecular dynamics simulations

scientific article published on 06 May 2002

Computational Investigation of the Chemical Modification of Polystyrene through Fluorocarbon and Hydrocarbon Ion Beam Deposition

Computational Studies of Non-Equilibrium Molecular Transport through Carbon Nanotubes

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

scientific article published on 8 September 2017

Computational and experimental studies of phase separation in pentacene:C[sub 60] mixtures

Computational characterization of lightweight multilayer MXene Li-ion battery anodes

scientific article published on 11 January 2016

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

scientific article published on 7 November 2016

Computational discovery of lanthanide doped and Co-doped Y3Al5O12 for optoelectronic applications

Computational discovery of stable M 2 A X phases

scientific article published on 31 August 2016

Computational investigation of the mechanical and tribological responses of amorphous carbon nanoparticles

Computational investigation of the mechanical properties of nanomaterials

Computational investigation on CO2 adsorption in titanium carbide-derived carbons with residual titanium

scholarly article in Carbon, vol. 111, January 2017

Computational study of steric effects on the optical properties of oligomers

Computer Simulations of Nanometer-Scale Indentation and Friction

Constant temperature molecular dynamics simulations of energetic particle–solid collisions: comparison of temperature control methods

Corrected effective-medium study of metal-surface relaxation

scientific article published on 01 October 1991

Correction to “Predicting the Electrochemical Synthesis of 2D Materials from First-Principles”

correction of a scholarly article

Corrigendum to: `Interaction of functionalized benzene molecules with carbon nanopores' [Chem. Phys. Lett. 389 (2004) 96]

Critical assessment of UO2 classical potentials for thermal conductivity calculations

Cu cluster deposition on ZnO 10 1 ¯ 0 : Morphology and growth mode predicted from molecular dynamics simulations

Data-Driven Model for Estimation of Friction Coefficient Via Informatics Methods

article published in 2012

Data‐driven glass/ceramic science research: Insights from the glass and ceramic and data science/informatics communities

Defect Engineering of BiI 3 Single Crystals: Enhanced Electrical and Radiation Performance for Room Temperature Gamma-Ray Detection

Deflection of nanotubes in response to external atomic collisions.

scientific article published in February 2005

Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation

Density functional studies: first principles and semi-empirical calculations of clusters and surfaces

Density functional study of the bonding in small silicon clusters

Dependence of plasma-induced modification of polymer surfaces on polyatomic ion chemistry

Design of Low Wear Polymer Composites

Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion

Diffusion Across M/Pb(Zr,Ti)O3Interfaces (M=Pt3Pb or Pt) Under Different System Conditions

Discovering chemical site occupancy- modulus correlations in Ni based intermetallics via statistical learning methods

Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials

scientific article published in February 2016

Dynamics of graphene/Al interfaces using COMB3 potentials

Effect of Fluorocarbon Molecules Confined between Sliding Self-Mated PTFE Surfaces

scientific article published on 25 July 2011

Effect of Surface Chemistry on Water Interaction with Cu(111).

scientific article published on 21 July 2016

Effect of Temperature on the Friction and Wear of PTFE by Atomic-Level Simulation

Effect of chemical functionalization on the mechanical properties of carbon nanotubes

Effect of cluster size on the reactivity of organic molecular clusters: Atomistic simulations

Effect of filling on the compressibility of carbon nanotubes: predictions from molecular dynamics simulations.

scientific article published in April 2005

Effect of ionic polarizability on oxygen diffusion in δ-Bi2O3 from atomistic simulation

Effect of molecular interactions on carbon nanotube friction

Effect of polyatomic ion structure on thin-film growth: Experiments and molecular dynamics simulations

Effect of simulation conditions on friction in polytetrafluoroethylene (PTFE)

Effect of surface reactivity on the nucleation of hydrocarbon thin films through molecular-cluster beam deposition

Effect of the sliding orientation on the tribological properties of polyethylene in molecular dynamics simulations

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

scientific article published on 01 February 2020

Effects of water on the mechanical properties of silica glass using molecular dynamics

Elastic torsional responses of carbon nanotube systems

Energetics of Oxidation in MoS2 Nanoparticles by Density Functional Theory

Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

Equilibrium and nonequilibrium transport of oxygen in carbon nanotubes.

scientific article published in April 2005

Erratum: Atomistic simulations of copper oxidation and Cu/Cu 2 O interfaces using charge-optimized many-body potentials [Phys. Rev. B 84 , 125308 (2011)]

Erratum: Density functional study of the bonding in small silicon clusters [J. Chem. Phys. 97 , 4149 (1992)]

Erratum: Parametrization of a reactive many-body potential for Mo--S systems [Phys. Rev. B 79 , 245110 (2009)]

First-principles determination of static potential energy surfaces for atomic friction inMoS2andMoO3

scholarly article in Physical Review B, vol. 77 no. 10, March 2008

Fitting empirical potentials: Challenges and methodologies

Friction and Wear of Pyrophyllite on the Atomic Scale

Generation of 3D hydrocarbon thin films via organic molecular cluster collisions

Grain Boundaries in Uranium Dioxide: Scanning Electron Microscopy Experiments and Atomistic Simulations

Graphene-Titanium Interfaces from Molecular Dynamics Simulations.

scientific article

Growth and Structure of Cu and Au on the Nonpolar ZnO(101̅0) Surface: STM, XPS, and DFT Studies

High-throughput density functional calculations to optimize properties and interfacial chemistry of piezoelectric materials

Hydrocarbon thin films produced from adamantane–diamond surface deposition: Molecular dynamics simulations

Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by Molecular Dynamics Simulations

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

Influence of the Molecular Level Structure of Polyethylene and Polytetrafluoroethylene on Their Tribological Response

Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation

Interaction of functionalized benzene molecules with carbon nanopores

Interactions of Carbon-Nanotubule Proximal Probe Tips with Diamond and Graphene

Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs

Investigation of the influence of thermostat configurations on the mechanical properties of carbon nanotubes in molecular dynamics simulations.

scientific article published in April 2007

Ion deposition induced modification of carbon nanopeapods: A computational study

Ion separation using a Y-junction carbon nanotube

Large area strain analysis using scanning transmission electron microscopy across multiple images

article

Large tetragonality and room temperature ferroelectricity in compressively strained CaTiO 3 thin films

Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation

Localization and quantization in covalently bonded carbon nanotube junctions

Lubrication mechanisms of hollow-core inorganic fullerene-like nanoparticles: coupling experimental and computational works

scientific article published on 24 August 2012

MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems

scientific article published in September 2016

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

scientific article

Material design and discovery with computational materials science

Materials science. Simulating multifunctional structures

scientific article published on 01 September 2009

Mechanical behavior of MoS 2 nanotubes under compression, tension, and torsion from molecular dynamics simulations

Mechanisms for hyperthermal polyatomic hydrocarbon modification of PMMA surfaces from molecular dynamics simulations

Mechanisms of Ion-Beam Modification of Terthiophene Oligomers from Atomistic Simulations

Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials

Mechanistic Studies of Surface Polymerization by Ion-Assisted Deposition

Mixed Bloch-Néel-Ising character of 180 ° ferroelectric domain walls

Modeling Reaction Pathways of Low Energy Particle Deposition on Polymer Surfaces via First Principle Calculations ⬇️

scientific article published on April 28, 2011

Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations

Modification of poly(methyl methacrylate) by keV Ar deposition

Molecular Dynamics Simulation Study of Carbon Nanotube Welding under Electron Beam Irradiation

Molecular Dynamics Simulations of the Chemical Modification of Polystyrene through C x F y + Beam Deposition

Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks

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

Molecular dynamics simulation of thin film nucleation through molecular cluster beam deposition: Effect of incident angle

Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 1 ¯ 0) using charge optimized many body potentials

Molecular dynamics simulations of SrTiO3 thin-film growth from cluster deposition

scientific article published on 05 January 2010

Molecular dynamics simulations of electron and ion beam irradiation of multiwalled carbon nanotubes: The effects on failure by inner tube sliding

Molecular dynamics simulations of the filling and decorating of carbon nanotubules

Molecular dynamics study of the adhesion of Cu/SiO 2 interfaces using a variable-charge interatomic potential

Morphology and growth modes of metal-oxides deposited on SrTiO3

Morphology and mechanical properties of surfactant aggregates at water-silica interfaces: molecular dynamics simulations

scientific article published in June 2005

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

scientific article published on 27 June 2019

Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond

Multiscale computational understanding and growth of 2D materials: a review

Multiscale-failure criteria of carbon nanotube systems under biaxial tension–torsion

NSF cyberinfrastructures: A new paradigm for advancing materials simulation

Nanoindentation of ZrO2 and ZrO2/Zr systems by molecular dynamics simulation

Nanoindentation of gold and gold alloys by molecular dynamics simulation

Nanoindentation of surfactant aggregates

scientific article published on 26 May 2010

Nanoscale Structure and Dynamics of Water on Pt and Cu Surfaces from MD Simulations

scientific article published on 20 September 2018

Nanostructure of Fluorocarbon Films Deposited on Polystyrene from Hyperthermal C 3 F 5 + Ions

Optimized utilization of COMB3 reactive potentials in LAMMPS

scientific article published on 01 June 2020

Parametrization of a reactive many-body potential for Mo–S systems

Polymerization via Cluster−Solid Surface Impacts:  Molecular Dynamics Simulations

Predicted Surface Composition and Thermodynamic Stability of MXenes in Solution

scientific article published on 5 February 2016

Predicted mechanical properties of a coiled carbon nanotube

Predicting the Electrochemical Synthesis of 2D Materials from First Principles

scholarly article

Predictions of a spiral diffusion path for nonspherical organic molecules in carbon nanotubes

scientific article

Primary Radiation Defect Production in Polyethylene and Cellulose

scientific article published on 16 November 2012

Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide

Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations

scientific article published on 2 June 2016

Publisher's Note: Mixed Bloch-Néel-Ising character of 180 ° ferroelectric domain walls [Phys. Rev. B 80 , 060102 (2009)]

Publisher's Note: Second-generation charge-optimized many-body potential for Si / SiO 2 and amorphous silica [Phys. Rev. B 82 , 235302 (2010)]

Quantifying multipoint ordering in alloys

Reactive Potentials for Advanced Atomistic Simulations

Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations

Role of composition and structure on the properties of metal/multifunctional ceramic interfaces

article

Role of cyberinfrastructure in educating the next generation of computational materials scientists

Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2

Second-generation charge-optimized many-body potential for Si / SiO 2 and amorphous silica

Segregation of ruthenium to edge dislocations in uranium dioxide

Separation of Organic Molecular Mixtures in Carbon Nanotubes and Bundles:  Molecular Dynamics Simulations

Single-Step Direct Laser Writing of Multimetal Oxygen Evolution Catalysts from Liquid Precursors

Sixty years of diversity

scientific article published in September 2013

Sliding orientation effects on the tribological properties of polytetrafluoroethylene

Solubility and clustering of ruthenium fission products in uranium dioxide as determined by density functional theory

Sorption of Butane on Carbon Multiwall Nanotubes at Room Temperature

Stability and charge transfer levels of extrinsic defects in LiNbO 3

Stability of intrinsic defects and defect clusters in Li Nb O 3 from density functional theory calculations

Stabilization Mechanisms of LaFeO3 (010) Surfaces Determined with First Principles Calculations

Stoichiometry of the LaFeO 3 (010) surface determined from first-principles and thermodynamic calculations

Structural effects on mechanical response of MoS 2 nanostructures during compression

Structure and diffusion of intrinsic defect complexes in LiNbO₃ from density functional theory calculations

scientific article published on 25 February 2010

Structure and energetics of 180° domain walls in PbTiO3 by density functional theory

scientific article published on 14 April 2011

Structure and energetics of Er defects in LiNbO 3 from first-principles and thermodynamic calculations

Structure of δ-Bi2O3 from density functional theory: A systematic crystallographic analysis

Study of C3H5+ ion deposition on polystyrene and polyethylene surfaces using molecular dynamics simulations

Study of angular influence of C3H5+ ion deposition on polystyrene surfaces using molecular dynamics simulations

Superconductivity enhancement in phase-engineered molybdenum carbide/disulfide vertical heterostructures

scientific article published on 29 July 2020

Surface diffusion on SrTiO3 (100): A temperature accelerated dynamics and first principles study

Surface reconstruction of oxidized platinum nanoparticles using classical molecular dynamics simulations

Synthesis, Characterization, and Computation of Catalysts at the Center for Atomic-Level Catalyst Design

Tensile mechanical behavior of hollow and filled carbon nanotubes under tension or combined tension-torsion

The effect of normal load on polytetrafluoroethylene tribology

scientific article published on 18 March 2009

The growth and modification of materials via ion–surface processing

The influence of alloying on the stacking fault energy of gold from density functional theory calculations

The role of charge and ionic radius on fission product segregation to a model UO 2 grain boundary

The structure of graphene on graphene/C60/Cu interfaces: a molecular dynamics study

scientific article published on 13 September 2019

Thermal Transport in Off-Stoichiometric Uranium Dioxide by Atomic Level Simulation

Thermal transport properties of uranium dioxide by molecular dynamics simulations

Thermodynamics of fission products in UO(2 ± x)

scientific article published on 08 October 2009

Thin-film nucleation through molecular cluster beam deposition: Comparison of tight-binding and many-body empirical potential molecular dynamics simulations

Three decades of many-body potentials in materials research

article by Susan B. Sinnott & Donald W. Brenner published May 2012 in MRS Bulletin

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

scientific article published in Nature Communications

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

scientific article published on 7 March 2017

Torsional stiffening of carbon nanotube systems

Transformation of 2D group-III selenides to ultra-thin nitrides: enabling epitaxy on amorphous substrates

scientific article published on 12 September 2018

Transition from Thermal to Athermal Friction under Cryogenic Conditions

scientific article published in Physical Review Letters

Tribological properties of carbon nanotube bundles predicted from atomistic simulations

Tuning the torsional properties of carbon nanotube systems with axial prestress

Two-Dimensional Intrinsic Half-Metals With Large Spin Gaps

scientific article

Unique buckling responses of multi-walled carbon nanotubes incorporated as torsion springs

Vacancy-Ordered Structure of Cubic Bismuth Oxide from Simulation and Crystallographic Analysis

Variable charge many-body interatomic potentials

Variable charge reactive potential for hydrocarbons to simulate organic-copper interactions

scientific article published on 19 July 2012

Zhaoet al.Reply:

scientific article published in Physical Review Letters