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Journal of Chemical Theory and Computation|November 28, 2015
Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing UnitsAndrey Asadchev, Veerendra Allada, Jacob Felder, et al.Journal of Chemical Theory and Computation|November 24, 2015
Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital MethodGraham D Fletcher, Dmitri G Fedorov, Spencer R Pruitt, et al.Journal of Computational Chemistry|July 2, 2009
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculationHui Li, Dmitri G Fedorov, Takeshi Nagata, et al.The Journal of Physical Chemistry. A|December 15, 2016
Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model StudyKazuma Yanai, Kazuya Ishimura, Akira Nakayama, et al.Journal of Chemical Theory and Computation|June 10, 2016
Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional MethodsLuke B Roskop, Edward F Valeev, Emily A Carter, et al.The Journal of Physical Chemistry. A|July 13, 2006
Infrared spectra and ab initio calculations for the Cl--(CH4)n (n = 1-10) anion clustersZoë M Loh, Rosemary L Wilson, Duncan A Wild, et al.The Journal of Physical Chemistry. A|September 20, 2014
Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital methodHiroya Nakata, Michael W Schmidt, Dmitri G Fedorov, et al.The Journal of Physical Chemistry. B|December 1, 2011
Structure and dynamics of the 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate high-energy ionic liquid systemPhilip J Carlson, Sayantan Bose, Daniel W Armstrong, et al.The Journal of Physical Chemistry. A|April 14, 2017
Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-XeGeorge Schoendorff, Aaron C West, Michael W Schmidt, et al.The Journal of Chemical Physics|June 14, 2013
Evaluation of coarse-grained mapping schemes for polysaccharide chains in celluloseSergiy Markutsya, Ajitha Devarajan, John Y Baluyut, et al.Pageof 25