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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 state… Expand
Modern Methods for Multidimensional Dynamics Computations in Chemistry
- D. Thompson
- 1 April 1998
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 liquid… Expand
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-charge… Expand
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 two… Expand
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
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 explosive… Expand
Classical and Quantum Mechanical Studies of Crystalline Ammonium Nitrate
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 between… Expand
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 in… Expand
Further Studies of the Classical Dynamics of the Unimolecular Dissociation of RDX