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Journal of Chemical Theory and Computation|June 21, 2023
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry CalculationsMelisa Alkan, Buu Q Pham, Jeff R Hammond, et al.Journal of Chemical Theory and Computation|May 20, 2026
Hierarchical Truncations for Many-Body Expansion PotentialsBryce M Westheimer, Mark S Gordon, Emilie B Guidez, et al.The Journal of Physical Chemistry. B|September 18, 2008
An interface between the universal force field and the effective fragment potential methodDeborah Zorn, Victor S-Y Lin, Marek Pruski, et al.The Journal of Chemical Physics|July 5, 2012
The dispersion interaction between quantum mechanics and effective fragment potential moleculesQuentin A Smith, Klaus Ruedenberg, Mark S Gordon, et al.The Journal of Physical Chemistry. A|September 13, 2008
Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solutionDaisuke Kina, Akira Nakayama, Takeshi Noro, et al.The Journal of Physical Chemistry. A|September 16, 2015
A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of DioxetaneAaron C West, Michael W Schmidt, Mark S Gordon, et al.The Journal of Physical Chemistry. A|September 3, 2014
Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* statesYu Harabuchi, Kristopher Keipert, Federico Zahariev, et al.The Journal of Chemical Physics|March 23, 2022
Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysisYu Lim Kim, Mark S Gordon, Andres Garcia, et al.The Journal of Physical Chemistry. A|September 17, 2015
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave FunctionsAaron C West, Michael W Schmidt, Mark S Gordon, et al.Journal of Computational Chemistry|March 8, 2007
A parallel distributed data CPHF algorithm for analytic HessiansYuri Alexeev, Michael W Schmidt, Theresa L Windus, et al.Pageof 25