Advanced search

Authors whose works are in public domain in at least one jurisdiction

List of works by Simon R. Phillpot

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

Amplitude breathers in conjugated polymers

scientific article published on 01 July 1989

Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

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

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

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

Band gap and structure of single crystal BiI3: Resolving discrepancies in literature

Bioconjugation of COL1 protein on liquid-like solid surfaces to study tumor invasion dynamics

scientific article published in 2023

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

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

Critical assessment of UO2 classical potentials for thermal conductivity calculations

Crystal instabilities at finite strain

scientific article published on 01 December 1993

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

Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation

scientific article published on 14 December 2003

Design of Low Wear Polymer Composites

Dislocation processes in the deformation of nanocrystalline aluminium by molecular-dynamics simulation

scientific article published on 01 September 2002

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

scientific article published in February 2016

Dynamics, photoexcitation, and coherent anharmonicity in polyyne

scientific article published on 01 July 1987

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

scientific article published on 25 July 2011

Effect of inversion on thermoelastic and thermal transport properties of MgAl2O4 spinel by atomistic simulation

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

Effect of simulation conditions on friction in polytetrafluoroethylene (PTFE)

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

Energetics of Oxidation in MoS2 Nanoparticles by Density Functional Theory

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

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: 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

First-principles investigation of ferroelectricity in LaBGeO5.

scientific article published on 29 March 2016

Fitting empirical potentials: Challenges and methodologies

Friction Properties of Carbon Nano-Onions from Experiment and Computer Simulations

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

Heterometallic multinuclear nodes directing MOF electronic behavior

scientific article published on 27 June 2020

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

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

Interplay of disorder and electron-phonon coupling in models of polyacetylene

scientific article published on 01 May 1987

Intrinsic electrostatic effects in nanostructured ceramics

Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation

Materials science. Simulating multifunctional structures

scientific article published on 01 September 2009

Mechanical instabilities of homogeneous crystals

scientific article published on 01 November 1995

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

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

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

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

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

scientific article published on 05 January 2010

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

Molecular-dynamics method for the simulation of bulk-solid interfaces at high temperatures

scientific article published on 01 December 1988

Molecular-dynamics study of lattice-defect-nucleated melting in metals using an embedded-atom-method potential

scientific article published on 01 August 1989

Molecular-dynamics study of lattice-defect-nucleated melting in silicon

scientific article published on 01 August 1989

Morphology and growth modes of metal-oxides deposited on SrTiO3

NSF cyberinfrastructures: A new paradigm for advancing materials simulation

Nanoindentation of gold and gold alloys by molecular dynamics simulation

Nanoscale thermal transport. II. 2003–2012

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

Phonon density of states and anharmonicity ofUO2 ⬇️

article

Phonon lifetime investigation of anharmonicity and thermal conductivity of UO2 by neutron scattering and theory

scientific article published on 8 April 2013

Phonon-induced anomalous specific heat of a nanocrystalline model material by computer simulation

scientific article published on 01 June 1995

Polarons and bipolarons in a model tetrahedrally bonded homopolymer

Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations

scientific article published on 2 June 2016

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

Reactive Potentials for Advanced Atomistic Simulations

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

Semiclassical formalism of optical absorption

scientific article published on 01 August 1989

Semiclassical formalism of optical absorption and breathers in polyacetylene

scientific article published on 01 May 1988

Simulation of solids at nonzero temperatures in the grand-canonical ensemble

scientific article published on 01 March 1994

Sliding orientation effects on the tribological properties of polytetrafluoroethylene

Soliton width-relaxation effects in polyacetylene

scientific article published on 01 October 1986

Solitons, polarons, and phonons in the infinite polyyne chain

scientific article published on 01 September 1986

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

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

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

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

Temperature dependence of thermodynamic quantities from simulations at a single temperature

scientific article published on 01 January 1991

The effect of normal load on polytetrafluoroethylene tribology

scientific article published on 18 March 2009

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

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

Thermal transport in polyethylene and at polyethylene-diamond interfaces investigated using molecular dynamics simulation

scientific article published on 30 January 2009

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

Transition from Thermal to Athermal Friction under Cryogenic Conditions

scientific article published in Physical Review Letters

Two-band model for halogen-bridged mixed-valence transition-metal complexes. I. Ground state and excitation spectrum

scientific article published on 01 March 1992

Variable charge many-body interatomic potentials

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

scientific article published on 19 July 2012

Paulina is supported by:

About Paulina

Help