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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 GordonJournal of the American Chemical Society|July 18, 2002
Passive and active oxidation of Si(100) by atomic oxygen: a theoretical study of possible reaction mechanismsCheol Ho Choi, Da-Jiang Liu, J W Evans, et al.Physical Chemistry Chemical Physics : PCCP|April 7, 2012
The fragment molecular orbital and systematic molecular fragmentation methods applied to water clustersSpencer R Pruitt, Matthew A Addicoat, Michael A Collins, et al.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.Pageof 25