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Publications

Found 46 results
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2015
A. C. West, Schmidt, M., Gordon, M. S., and Ruedenberg, K., A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea, Journal of Physical Chemistry A, vol. 119, pp. 10368-10375, 2015.
A. C. West, Schmidt, M., Gordon, M. S., and Ruedenberg, K., A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions, Journal of Physical Chemistry A, vol. 119, pp. 10360-10367, 2015.
A. C. West, Schmidt, M., Gordon, M. S., and Ruedenberg, K., A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane, Journal of Physical Chemistry A, vol. 119, pp. 10376-10389, 2015.
N. De Silva, Zahariev, F., Hay, B. P., Gordon, M. S., and Windus, T. L., Conformations of Organophosphine Oxides, Journal of Physical Chemistry A, vol. 119, pp. 8765-8773, 2015.
K. Keipert, Mitra, G., Sunriyal, V., Leang, S. S., Sosonkina, M., Rendell, A. P., and Gordon, M. S., Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems, Journal of Chemical Theory and Computation, vol. 11, pp. 5055-5061, 2015.
K. R. Brorsen, Willow, S. Y., Xantheas, S. S., and Gordon, M. S., The Melting Temperature of Liquid Water with the Effective Fragment Potential, Journal of Physical Chemistry Letters, vol. 6, pp. 3555-3559, 2015.
J. A. Conrad and Gordon, M. S., Modeling Systems with pi-pi Interactions Using the Hartree-Fock Method with an Empirical Dispersion Correction, Journal of Physical Chemistry A, vol. 119, pp. 5377-5385, 2015.
K. Ghandi, Findlater, A. D., Mahimwalla, Z., MacNeil, C. S., Awoonor-Williams, E., Zahariev, F., and Gordon, M. S., Ultra-fast electron capture by electrosterically-stabilized gold nanoparticles, Nanoscale, vol. 7, pp. 11545-11551, 2015.
2014
K. R. Brorsen, Zahariev, F., Nakata, H., Fedorov, D. G., and Gordon, M. S., Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method, Journal of Chemical Theory and Computation, vol. 10, pp. 5297-5307, 2014.
H. Nakata, Schmidt, M., Fedorov, D. G., Kitaura, K., Nakamura, S., and Gordon, M. S., Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method, Journal of Physical Chemistry A, vol. 118, pp. 9762-9771, 2014.
A. Gaenko, DeFusco, A., Varganov, S. A., Martinez, T. J., and Gordon, M. S., Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans-Azonnethane, Journal of Physical Chemistry A, vol. 118, pp. 10902-10908, 2014.
S. S. Leang, Rendell, A. P., and Gordon, M. S., Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi, Journal of Chemical Theory and Computation, vol. 10, pp. 908-912, 2014.
J. M. Dieterich, Krisiloff, D. B., Gaenko, A., Libisch, F., Windus, T. L., Gordon, M. S., and Carter, E. A., Shared-memory parallelization of a local correlation multi-reference CI program, Computer Physics Communications, vol. 185, pp. 3175-3188, 2014.
K. R. Brorsen, Pruitt, S. R., and Gordon, M. S., Surface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling, Journal of Physical Chemistry B, vol. 118, pp. 14382-14387, 2014.
2013
A. Devarajan, Markutsya, S., Lamm, M. H., Cheng, X. L., Smith, J. C., Baluyut, J. Y., Kholod, Y., Gordon, M. S., and Windus, T. L., Ab Initio Study of Molecular Interactions in Cellulose I alpha, Journal of Physical Chemistry B, vol. 117, pp. 10430-10443, 2013.
M. S. Gordon, Smith, Q. A., Xu, P., and Slipchenko, L. V., Accurate First Principles Model Potentials for Intermolecular Interactions, in Annual Review of Physical Chemistry, Vol 64, vol. 64, M. A. Johnson and Martinez, T. J. Palo Alto: Annual Reviews, 2013, pp. 553-578.
A. C. West, Schmidt, M., Gordon, M. S., and Ruedenberg, K., A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions, Journal of Chemical Physics, vol. 139, p. 234107, 2013.
M. Schmidt and Gordon, M. S., The Decomposition of Hydrazine in the Gas Phase and over an Iridium Catalyst, Chemical Physics, vol. 227, pp. 1301-1336, 2013.
A. Gaenko, Windus, T. L., Sosonkina, M., and Gordon, M. S., Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method, Journal of Chemical Theory and Computation, vol. 9, pp. 222-231, 2013.
S. Markutsya, Devarajan, A., Baluyut, J. Y., Windus, T. L., Gordon, M. S., and Lamm, M. H., Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose, Journal of Chemical Physics, vol. 138, p. 214108, 2013.
L. Kocia, Young, S. M., Kholod, Y. A., Fayer, M. D., Gordon, M. S., and Rappe, A. M., Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution, Chemical Physics, vol. 422, pp. 175-183, 2013.

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