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The Journal of Chemical Physics|February 10, 2011
Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulationsNoriyuki Minezawa, Nuwan De Silva, Federico Zahariev, et al.The Journal of Physical Chemistry. A|April 16, 2011
Solvent-induced shifts in electronic spectra of uracilAlbert DeFusco, Joseph Ivanic, Michael W Schmidt, et al.The Journal of Physical Chemistry. A|February 6, 2007
Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 2. Reaction paths and transition statesYingbin Ge, Mark S Gordon, Francine Battaglia, et al.Journal of Chemical Theory and Computation|November 22, 2015
Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) MethodAlexander Gaenko, Theresa L Windus, Masha Sosonkina, et al.The Journal of Chemical Physics|July 23, 2004
Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential methodMark A Freitag, Brandon Hillman, Anubhav Agrawal, et al.The Journal of Physical Chemistry. A|January 29, 2010
Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 3. Reaction rate constant calculationsYingbin Ge, Mark S Gordon, Francine Battaglia, et al.The Journal of Physical Chemistry. A|September 16, 2015
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of UreaAaron C West, Michael W Schmidt, Mark S Gordon, et al.The Journal of Physical Chemistry. A|October 1, 2008
Comparison of nitroaldol reaction mechanisms using accurate ab initio calculationsDeborah Zorn, Victor S-Y Lin, Marek Pruski, et al.The Journal of Chemical Physics|December 24, 2013
A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functionsAaron C West, Michael W Schmidt, Mark S Gordon, et al.Physical Chemistry Chemical Physics : PCCP|October 4, 2023
Analysis of the bonding in tetrahedrane and phosphorus-substituted tetrahedranesDaniel Del Angel Cruz, Jorge L Galvez Vallejo, Mark S GordonPageof 25