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Publications

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2017
L. V. Slipchenko, Gordon, M. S., and Ruedenberg, K., Dispersion Interactions in QM/EFP, Journal of Physical Chemistry A, vol. 121, pp. 9495-9507, 2017.
J. Mato, Keipert, K., and Gordon, M. S., Excited state properties of 5-formylcytosine and 5-hydroxymethylcytosine, Molecular Physics, vol. 115, pp. 2721-2730, 2017.
A. C. West, Duchimaza-Heredia, J. J., Gordon, M. S., and Ruedenberg, K., Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses, Journal of Physical Chemistry A, vol. 121, pp. 8884-8898, 2017.
A. C. West, Schmidt, M., Gordon, M. S., and Ruedenberg, K., Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions, Journal of Physical Chemistry A, vol. 121, pp. 1086-1105, 2017.
C. Bertoni, Slipchenko, L. V., Misquitta, A. J., and Gordon, M. S., Multipole Moments in the Effective Fragment Potential Method, Journal of Physical Chemistry A, vol. 121, pp. 2056-2067, 2017.
F. Zahariev, De Silva, N., Gordon, M. S., Windus, T. L., and Dick-Perez, M., ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data, Journal of Chemical Information and Modeling, vol. 57, pp. 391-396, 2017.
G. Schoendorff, West, A. C., Schmidt, M., Ruedenberg, K., Wilson, A. K., and Gordon, M. S., Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe, Journal of Physical Chemistry A, vol. 121, pp. 3588-3597, 2017.
2016
C. M. Carlin and Gordon, M. S., Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Energy for Energetic Ionic Liquids, Journal of Physical Chemistry A, vol. 120, pp. 6059-6063, 2016.
D. A. Fedorov, Pruitt, S. R., Keipert, K., Gordon, M. S., and Varganov, S. A., Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B(1) and (1)A(1) States of GeH2, Journal of Physical Chemistry A, vol. 120, pp. 2911-2919, 2016.
B. W. McCann, De Silva, N., Windus, T. L., Gordon, M. S., Moyer, B. A., Bryantsev, V. S., and Hay, B. P., Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants, Inorganic Chemistry, vol. 55, pp. 5787-5803, 2016.
K. Yanai, Ishimura, K., Nakayama, A., Schmidt, M., Gordon, M. S., and Hasegawa, J., Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study, Journal of Physical Chemistry A, vol. 120, pp. 10273-10280, 2016.
S. R. Pruitt, Nakata, H., Nagata, T., Mayes, M., Alexeev, Y., Fletcher, G., Fedorov, D. G., Kitaura, K., and Gordon, M. S., Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method, Journal of Chemical Theory and Computation, vol. 12, pp. 1423-1435, 2016.
D. J. Liu, Zahariev, F., Gordon, M. S., and Evans, J. W., Predictive Beyond-Mean-Field Rate Equations for Multisite Lattice-Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100), Journal of Physical Chemistry C, vol. 120, pp. 28639-28653, 2016.
A. P. D. de L. Batista, Zahariev, F., Slowing, I. I., Braga, A. A. C., Ornellas, F. R., and Gordon, M. S., Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods, Journal of Physical Chemistry B, vol. 120, pp. 1660-1669, 2016.
2015
C. Carlin and Gordon, M. S., Ab Initio Calculation of Anion Proton Affinity and Ionization Potential for Energetic Ionic Liquids, Journal of Computational Chemistry, vol. 36, pp. 597-600, 2015.
H. Nakata, Fedorov, D. G., Zahariev, F., Schmidt, M., Kitaura, K., Gordon, M. S., and Nakamura, S., Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method, Journal of Chemical Physics, vol. 142, p. 124101, 2015.
A. D. Findlater, Zahariev, F., and Gordon, M. S., Combined Fragment Molecular Orbital Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems, Journal of Physical Chemistry A, vol. 119, pp. 3587-3593, 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.
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.

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