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Predicting trends in rate parameters for self-diffusion on FCC metal surfaces
Abstract The hopping self diffusion coefficient of an adatom on the (1 0 0), (1 1 0) and (1 1 1) surfaces of nine FCC metals have been investigated using Monte Carlo variational transition stateExpand
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Modern Methods for Multidimensional Dynamics Computations in Chemistry
Computational for polyatomic bimolecular reactions, G.C. Schatz et al Nonadiabatic processes, J.C. Tully Methods for gas-surface scattering, B. Jackson Molecular dynamics methods for studying liquidExpand
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Molecular dynamics simulations of the melting of aluminum nanoparticles.
Molecular dynamics simulations are performed to determine the melting points of aluminum nanoparticles of 55-1000 atoms with the Streitz-Mintmire [Phys. Rev. B 1994, 50, 11996] variable-chargeExpand
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Interpolating moving least-squares methods for fitting potential energy surfaces: Detailed analysis of one-dimensional applications
We present the basic formal and numerical aspects of higher degree interpolated moving least-squares (IMLS) methods. For simplicity, applications of these methods are restricted to twoExpand
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Molecular dynamics studies of melting and some liquid-state properties of 1-ethyl-3-methylimidazolium hexafluorophosphate [emim][PF6].
Molecular dynamics simulations are used to study the liquid-state properties and melting of 1-ethyl-3-methylimidazolium hexafluorosphosphate [emim][PF6] using the force field of Canongia Lopes et al.Expand
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Classical and Quantum-Mechanical Studies of Crystalline FOX-7 (1,1-Diamino-2,2-dinitroethylene)
First principles molecular orbital and plane-wave ab initio calculations have been used to investigate the structural and vibrational properties of the highly efficient low sensitive explosiveExpand
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Theoretical study of proton transfer in ammonium nitrate clusters
Proton transfer in ammonia–nitric acid clusters containing up to four component units are subject to theoretical calculation in this work. In a single ammonium nitrate unit, proton transfer betweenExpand
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Molecular dynamics simulations of ring inversion in RDX
Molecular dynamics simulations, using the finite volume method of Murrell and co‐workers [J. Chem. Phys. 94, 3908 (1991)], have been carried out to study conformational changes inExpand
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