Search Results - "Hinde, R. J."

Atomic Spectral-Product Representations of Molecular Electronic Structure: Metric Matrices and Atomic-Product Composition of Molecular Eigenfunctions by Ben-Nun, M, Mills, J. D, Hinde, R. J, Winstead, C. L, Boatz, J. A, Gallup, G. A, Langhoff, P. W

“…Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron…”
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Direct observation of H2 binding to a metal oxide surface by Larese, J Z, Arnold, T, Frazier, L, Hinde, R J, Ramirez-Cuesta, A J

“…Inelastic neutron scattering is used to probe the dynamical response of H2 films adsorbed on MgO(100) as a function of film thickness. Concomitant diffraction…”
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Spectral theory of the chemical bond by Langhoff, P.W., Hinde, R.J., Boatz, J.A., Sheehy, J.A.

“…New theoretical methods are reported for obtaining the binding energies of molecules and other atomic aggregates employing the spectral eigenstates and related…”
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Dependence of the H2-H2 Interaction on the Monomer Bond Lengths: Steps Toward an Accurate ab initio Estimate by Hinde, R. J.

“…We compute the vibrational coupling between two H2 molecules from ab initio quantum chemical calculations of the H2-H2 potential carried out at the full…”
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Observations on the puku antelope (Kobus vardoni Livingstone, 1857) in the Kilombero Valley, Tanzania by Corti, G., Fanning, E., Gordon, S., Hinde, R. J., Jenkins, R. K. B.

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Simulating CH4 physisorption on ionic crystals: Limitations of an atomic partial charge model by Stimac, P. J., Hinde, R. J.

“… We use quantum chemical techniques to evaluate the electrostatic and polarization components of the interaction between a rigid CH 4 molecule and a lattice…”
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Large mammals in miombo woodland, evergreen forest and a young teak (Tectona grandis) plantation in the Kilombero Valley, Tanzania by Hinde, R. J., Corti, G. R., Fanning, E., Jenkins, R. K. B.

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Multiphoton Ionization Spectroscopy of AlAr N Clusters by Spotts, J. M, Wong, C.-K, Johnson, M. S, Okumura, M, Boatz, J. A, Hinde, R. J, Sheehy, J. A, Langhoff, P. W

“…Experimental and theoretical studies are reported of the multiphoton ionization spectroscopy of selected AlAr N clusters (N = 2−54). Resonantly enhanced 1uv +…”
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Constructing atom–molecule potential surfaces from ab initio data: a method combining quadrature and interpolation by Hinde, Robert J.

“…We study methods for approximating a function defined on the unit sphere in R 3 from the value of the function at several isolated points on the sphere, a…”
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Comparing Hardware Accelerators in Scientific Applications: A Case Study by Weber, R, Gothandaraman, A, Hinde, R J, Peterson, G D

“…Multicore processors and a variety of accelerators have allowed scientific applications to scale to larger problem sizes. We present a performance, design…”
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Theoretical studies of cis-Pt(II)-diammine binding to duplex DNA by McCarthy, S L, Hinde, R J, Miller, K J, Anderson, J S, Basch, H, Krauss, M

“…The binding of cis-Pt(II) diammine (cis-DP) to double-stranded DNA was studied with several kinked conformations that can accommodate the formation of a square…”
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Multiphoton Ionization Spectroscopy of AlArN Clusters by SPOTTS, J. M., WONG, C.-K., JOHNSON, M. S., OKUMURA, M., BOATZ, J. A., HINDE, R. J., SHEEHY, J. A., LANGHOFF, P. W.

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The binding of substituted cis-Pt(II)-diammines to duplex DNA by McCarthy, S L, Hinde, R J, Miller, K J, Anderson, J S, Basch, H, Krauss, M

“…The results of a study of the binding to DNA of substituted cis-Pt(II) diammines, (cis-DP) are presented. Computer modeling of a series of…”
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Direct Observation of H 2 Binding to a Metal Oxide Surface by Larese, J. Z., Arnold, T., Frazier, L., Hinde, R. J., Ramirez-Cuesta, A. J.

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The geometric dependence of acidity: hexamethyldisilazide anion by Higgins, Priscilla R, Hinde, R.J, Grimm, Deborah Thomas, Bloor, John E, Bartmessa, John E

“…Experimental data, and molecular orbital calculations at a variety of levels, provide support for the existence of hexamethyldisilazide anion with an…”
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Dependence of the H sub(2)-H sub(2) Interaction on the Monomer Bond Lengths: Steps Toward an Accurate ab initio Estimate by Hinde, R J

“…We compute the vibrational coupling between two H sub(2) molecules from ab initio quantum chemical calculations of the H sub(2)-H sub(2) potential carried out…”
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A Hardware-Accelerated Quantum Monte Carlo framework (HAQMC) for N-body systems by Gothandaraman, Akila, Peterson, Gregory D., Warren, G. Lee, Hinde, Robert J., Harrison, Robert J.

“…Interest in the study of structural and energetic properties of highly quantum clusters, such as inert gas clusters has motivated the development of a…”
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Spectral-product methods for electronic structure calculations by Langhoff, P. W., Hinde, R. J., Mills, J. D., Boatz, J. A.

“…Progress is reported in development, implementation, and application of a spectral method for ab initio studies of the electronic structure of matter. In this…”
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HASPRNG: Hardware Accelerated Scalable Parallel Random Number Generators by Lee, JunKyu, Bi, Yu, Peterson, Gregory D., Hinde, Robert J., Harrison, Robert J.

“…The Scalable Parallel Random Number Generators library (SPRNG) supports fast and scalable random number generation with good statistical properties for…”
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Full-dimensional quantum dynamics calculations of H(2)-H(2) collisions by Balakrishnan, N, Quéméner, G, Forrey, R C, Hinde, R J, Stancil, P C

“…We report quantum dynamics calculations of rotational and vibrational energy transfer in collisions between two para-H(2) molecules over collision energies…”
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