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We have developed an intermolecular potential that describes the structure of the a-form of the hexahydro-l,3,5-trinitro,l,3,5-s-triazine (RDX) crystal. The potential is composed of pairwiseâ€¦ (More)

- Saman Alavi, Donald L. Thompson
- The journal of physical chemistry. A
- 2006

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-chargeâ€¦ (More)

- Saman Alavi, Donald L. Thompson
- The Journal of chemical physics
- 2005

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.â€¦ (More)

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 1-D testâ€¦ (More)

- Lianqing Zheng, Donald L. Thompson
- The Journal of chemical physics
- 2006

The melting mechanism of superheated perfect crystalline hexahydro-1,3,5-trinitro-1,3,5-s-triazine (alpha-RDX) has been investigated using molecular dynamics simulations with the fully flexible forceâ€¦ (More)

- Paras M. Agrawal, Betsy M. Rice, Lianqing Zheng, Donald L. Thompson
- The journal of physical chemistry. B
- 2006

We present the results of molecular dynamics simulations of crystalline hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) using the SRT-AMBER force field (P. M. Agrawal et al., J. Phys. Chem. B 2006,â€¦ (More)

- Dan C. Sorescu, Jerry A. Boatz, Donald L. Thompson
- The journal of physical chemistry. B
- 2005

First-principles calculations based on density functional theory (DFT) and the generalized gradient approximation (GGA) have been used to study the adsorption of nitromethane (NM) andâ€¦ (More)

- Ali Siavosh-Haghighi, Donald L. Thompson
- The Journal of chemical physics
- 2006

The melting of nitromethane initiated at solid-vacuum interfaces has been investigated using molecular dynamics nvt simulations with a realistic force field [D. C. Sorescu et al., J. Phys. Chem. Bâ€¦ (More)

- Ali Siavosh-Haghighi, Richard Dawes, Thomas D. Sewell, Donald L. Thompson
- The Journal of chemical physics
- 2009

Molecules subjected to shock waves will, in general, undergo significant intramolecular distortion and exhibit large amplitude orientational and translational displacements relative to the unshockedâ€¦ (More)

- Jon P Camden, Richard Dawes, Donald L. Thompson
- The journal of physical chemistry. A
- 2009

We use an automated interpolating moving least-squares (IMLS) algorithm, which generates a fitted ab initio surface for systems of arbitrary topology, to construct a global OHCl ((3)A'') surface atâ€¦ (More)