The Theoretical Chemistry Section's research aims to increase our fundamental understanding of the chemical and electronic properties of materials, surfaces, clusters, and molecules with potential importance to the Navy. The section provides the theoretical underpinning for planning, guiding, and interpreting the experimental studies in the Chemistry Division. To accomplish these objectives the section uses a highly interdisciplinary approach blending scientific expertise in quantum chemistry, surface and cluster science, chemical dynamics, materials science, solid-state chemistry and physics, density-functional, and many-body theory. The section also applies chemical kinetics, thermodynamics, and computational fluid dynamics methods to problems in fuel cell performance that are relevant to efficient and high-performance use of logistics fuels.

Selected Publications

2008 Gunlycke, D., and C. T. White, "Graphene interferometer", Applied Physics Letters, vol. 93, 2008.
2008 Knippenberg, M. T., P. T. Mikulski, B. I. Dunlap, and J. A. Harrison, "Atomic Contributions to Friction and Load for Tip-Surface Interactions", Physical Review B, vol. 78, issue 23, pp. 1-9, 2008.
2008 Dunlap, B. I., "Variational, V-representable and Variable-occupation-number Perturbation Theories", Journal of Chemical Physics, vol. 129, issue 24, 2008.
2008 "Theoretical Studies of Anisotropic Constitutive Relationships in Alpha-Cyclotrimethylene Trinitramine (Alpha-RDX)", Journal of Applied Physics, vol. 104, 2008.
2008 Oleynik, I., S. V. Zybin, M. L. Elert, and C. T. White, "Shear stresses in shock-compressed diamond from density functional theory", Physical Review B, vol. 78, 2008.
2008 Gunlycke, D., H. M. Lawler, and C. T. White, "Lattice vibrations in single-wall carbon nanotubes", Physical Review B, vol. 77, issue 1, 2008.
2008 Lau, K. C., C. H. Turner, and B. I. Dunlap, "Kinetic Monte Carlo simulation of the Yttria Stabilized Zirconia (YSZ) fuel cell cathode", Solid State Electronics, vol. 179, pp. 1912-1920, 2008.
2008 Gunlycke, D., and C. T. White, "Tight-binding energy dispersions of armchair-edge nanostrips", Physical Review B, vol. 77, issue 11, 2008.
2008 Conroy, M. W., I. Oleynik, S. V. Zybin, and C. T. White, "First-Principles Investigation of Anisotropic Constitutive Relationships in Pentaerythritol Tetranitrate", Physical Review B, vol. 77, issue 9, 2008.
2008 Guo, J., D. Gunlycke, and C. T. White, "Field Effect on Spin-Polarized Transport in Graphene Nanoribbons", Applied Physics Letters, vol. 92, 2008.
2008 Thompson, M. A., and B. I. Dunlap, "Optimization of Analytic Density Functionals By Parallel Genetic Algorithm", Chemical Physics Letters, vol. 463, issue 1-3, pp. 278-282, 2008.
2008 Conroy, M. W., I. Oleynik, S. V. Zybin, and C. T. White, "Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine", Journal of Applied Physics, vol. 104, 2008.
2007 Areshkin, D. A., D. Gunlycke, and C. T. White, "Ballistic Transport in Graphene Nanostrips in the Presence of Disorder: Importance of Edge Effects", Nano Letters, vol. 7, issue 1, pp. 204-210, 2007.
2007 Areshkin, D. A., and C. T. White, "Building Blocks for Integrated Grapheme Circuits", Nano Letters, vol. 7, issue 11, pp. 3253-3259, 2007.
2007 White, C. T., J. Li, D. Gunlycke, and J. W. Mintmire, "Hidden One-Electron Interactions in Carbon Nanotubes Revealed in Graphene Nanostrips", Nano Letters, vol. 7, issue 3, pp. 825-830, 2007.
2007 Gunlycke, D., D. A. Areshkin, J. Li, J. W. Mintmire, and C. T. White, "Graphene Nanostrip Digital Memory Device", Nano Letters, vol. 7, issue 12, pp. 3608-3611, 2007.
2007 Gunlycke, D., D. A. Areshkin, and C. T. White, "Semiconducting Grapene Nanostrips with Edge Disorder", Applied Physics Letters, vol. 90, 2007.
2007 Gunlycke, D., J. Li, J. W. Mintmire, and C. T. White, "Altering low-bias transport in zigzag-edge graphene nanostrips with edge chemistry", Applied Physics Letters, vol. 91, issue 11, pp. 112108--112108-3, 2007.
2007 Dunlap, B. I., "Alternative perspective on density-functional perturbation theory", Physical Review A, vol. 76, issue 6, 2007.
2007 Budzevich, M. M., A. Landerville, M. W. Conroy, I. Oleynik, and C. T. White, "Anisotropic constitutive relationships in energetic materials: nitromethane and RDX", American Institute of Physics, vol. 955, pp. 401, 2007.
2007 Landerville, A., I. Oleynik, M. Kozhushner, and C. T. White, "First principles reactive molecular dynamics of initiation chemistry in energetic materials", American Institute of Physics, vol. 955, pp. 447, 2007.
2007 Conroy, M. W., I. Oleynik, S. V. Zybin, and C. T. White, "Anisotropic constitutive relationships in energetic materials: PETN and HMX", American Institute of Physics, vol. 955, pp. 361, 2007.
2007 McLaughlin, K., I. Oleynik, S. V. Zybin, M. L. Elert, and C. T. White, "Molecular Dynamics Simulations of an Anomlous Response of Diamond To Shock Compression", American Institute of Physics, vol. 955, pp. 321, 2007.
2006 Zope, R. R., and B. I. Dunlap, "The limitation of Slater’s element-dependent functional from analytical density – functional theory", Journal of Chemical Physics, vol. 124, issue 4, 2006.
2006 Lawler, H. M., J. W. Mintmire, and C. T. White, "Helical Strain in Carbon Nanotubes: Speeds of Sound and Ration from First-principles", Physical Review B, vol. 74, issue 12, 2006.
2006 Crespos, C., H-D. Meyer, R. C. Mowrey, and G. J. Kroes, "Multi-configuration time-dependent Hartree method applied to molecular dissociation on surfaces: H2 + Pt(111)", Journal of Chemical Physics, vol. 124, 2006.
2006 Dunlap, B. I., and R. R. Zope, "Efficient Quantum-Chemical Geometry Optimization and the Structure of Large Icosahedral Fullerenes", Chemical Physics Letters, vol. 422, pp. 451-454, 2006.
2006 Dunlap, B. I., S. P. Karna, and R. R. Zope, "Dipole moments from atomic-number dependent potentials in analytic density-functional theory", Journal of Chemical Physics, vol. 125, pp. 1-9, 2006.
2005 Lawler, H. M., D. A. Areshkin, J. W. Mintmire, and C. T. White, "Radial-Breathing Mode Frequencies for Single-Wall Carbon Nonotubes of Arbitrary Chirality: First-Principles Calculations", Physical Review B, vol. 72, issue 23, 2005.