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Journal of Chemical Theory and Computation|November 20, 2015
Fully Integrated Effective Fragment Molecular Orbital MethodSpencer R Pruitt, Casper Steinmann, Jan H Jensen, et al.
Journal of Chemical Theory and Computation|November 29, 2015
Open-Shell Formulation of the Fragment Molecular Orbital MethodSpencer R Pruitt, Dmitri G Fedorov, Kazuo Kitaura, et al.
The Journal of Physical Chemistry. A|April 16, 2021
Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and HexaneYu Lim Kim, Yong Han, James W Evans, et al.
The Journal of Chemical Physics|June 5, 2026
Electron repulsion integral evaluation over f-type functions on GPUs via OpenMP offloadingDaniel Del Angel Cruz, Jorge L Galvez Vallejo, Mark S Gordon
The Journal of Physical Chemistry. A|March 1, 2019
Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron MethodsShiro Koseki, Nikita Matsunaga, Toshio Asada, et al.
The Journal of Chemical Physics|January 26, 2011
A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolinTakeshi Nagata, Dmitri G Fedorov, Toshihiko Sawada, et al.
The Journal of Chemical Physics|January 18, 2006
Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interfaceChristine M Aikens, Graham D Fletcher, Michael W Schmidt, et al.
Physical Chemistry Chemical Physics : PCCP|July 31, 2024
Analysis of bonding motifs in unusual molecules II: infiniteneKatherine N Ferreras, Taylor Harville, Daniel Del Angel Cruz, et al.
Physical Chemistry Chemical Physics : PCCP|April 28, 2007
Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfacesRosa Becerra, Ian W Carpenter, Mark S Gordon, et al.
The Journal of Physical Chemistry. A|November 15, 2017
Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital AnalysesAaron C West, Juan J Duchimaza-Heredia, Mark S Gordon, et al.
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