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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.Annual Review of Physical Chemistry|April 9, 2013
Accurate first principles model potentials for intermolecular interactionsMark S Gordon, Quentin A Smith, Peng Xu, et al.The Journal of Chemical Physics|January 28, 2006
A systematic multireference perturbation-theory study of the low-lying states of SiC3Jamie M Rintelman, Mark S Gordon, Graham D Fletcher, et al.The Journal of Physical Chemistry. A|January 31, 2017
Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their InteractionsAaron C West, Michael W Schmidt, Mark S Gordon, et al.The Journal of Physical Chemistry. A|March 31, 2018
Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test SetShinae Kim, Chelsea M Kaliszewski, Emilie B Guidez, et al.Pageof 25