Mark Gordon

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Selected Publications

E. Guidez and M.S. Gordon, "Dispersion interactions in water clusters", J. Phys. Chem. A, 121, 3736 (2017) (

C. Bertoni , L.V. Slipchenko, A. Misquitta, and M.S. Gordon, "Multipole moments in the Effective Fragment Potential method", J. Phys. Chem. A, 121, 2056 (2017). DOI:

F. Zahariev, N. DeSilva, M.S. Gordon, T.L. Windus, and M. Dick-Perez, "ParFit: A Python-based object oriented program for fitting molecular mechanics parameters to ab-initio data", J. Chem. Inform. Modeling, 57, 391 (2017). DOI: 10.1021/acs.jcim.6b00654

A.C. West, M.W. Schmidt, M.S. Gordon and K. Ruedenberg, "Intrinsic Resolution of Molecular Electronic Wave Functions and energies in terms of Quasi-Atoms and Their Interactions", J. Phys. Chem. A, 121, 1086 (2017). DOI: 10.1021/acs.jpca.6b10911

K. Yanai, K. Ishimura, A. Nakayama, M.W. Schmidt, M.S. Gordon, and J. Hasegawa, "Electronic Polarization of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model System", J. Phys. Chem. A, 120, 10273 (2016)

D.-J. Liu, F. Zahariev, M.S. Gordon and J.W. Evans, "Predictive Beyond Mean-FieldRate Equations for Multisite Lattice-Gas Models of Catalytic Surface Reactions: CO-Oxidation on Pd(100)", J. Phys. Chem. C, 120, 28639 (2016)

B.Q. Pham and M.S. Gordon, "Thermodynamics and Kinetics of Graphene Chemistry: A Graphene Hydrogenation Prototype Study", Physical Chemistry Chemical Physics, 18, 33274 (2016)

T. Kudo, T. Taketsugu, and M.S. Gordon, "An Ab Initio Molecular Dynamics Study of H2 Formation Inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule", J. Phys. Chem A, 120, 8699 (2016)

Y. Zhang, M. W. Schmidt, S. Kumari, M. S. Gordon, and D.-S. Yang, "Threshold Ionization and Spin-Orbit Coupling of Ceracyclopropene Formed by Ethylene Dehydrogenation", J. Phys. Chem. A, 120, 6963 (2016)

A. Tiwari, K. Keipert, A. Jundt, S. Leang, M. Laurenzano, M. Gordon, and L. Carrington, "Performance and Energy Analysis of 64-bit ARM Using GAMESS", Proceedings of the Second Annual Workshop on Hardware-Software Co-Design for High Performance Computing, 2015, Article # 8, doi:10.1145/2834899.2834905, 2016.

C. Bertoni and M.S. Gordon, "Analytic gradients for the Effective Fragment Molecular Orbital Method", J. Chem. Theory Comp., 12, 4743 (2016)

C. Carlin and M.S. Gordon, "Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Ability for Energetic Ionic Liquids", J. Phys. Chem A, 120, 6059 (2016)

L.B. Roskop, E.F. Valeev, E.A. Carter, M.S. Gordon, and T.L. Windus, "A Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multi-Reference Configuration Interaction and the Local Multi-Reference Average Coupled Pair Funtional Methods", J. Chem. Theory. Comp., 12, 3176 (2016)