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Journal of Computational Chemistry|September 25, 2004
Fast fragments: the development of a parallel effective fragment potential methodHeather M Netzloff, Mark S GordonThe Journal of Chemical Physics|July 30, 2004
The effective fragment potential: small clusters and radial distribution functionsHeather M Netzloff, Mark S GordonThe Journal of Chemical Physics|November 30, 2006
Gradients of the polarization energy in the effective fragment potential methodHui Li, Heather M Netzloff, Mark S GordonThe Journal of Chemical Physics|May 6, 2006
Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactionsHeather M Netzloff, Michael A Collins, Mark S GordonThe Journal of Chemical Physics|October 9, 2007
Ab initio energies of nonconducting crystals by systematic fragmentationHeather M Netzloff, Michael A CollinsJournal of Chemical Theory and Computation|October 26, 2021
Electronic Structure Theory Calculations Using Modern Architectures: KNL vs HaswellTaylor Harville, Mark S GordonThe Journal of Physical Chemistry. A|August 25, 2006
Methanol-water mixtures: a microsolvation study using the effective fragment potential methodIvana Adamovic, Mark S GordonThe Journal of Chemical Physics|December 3, 2008
Reaction mechanism of the direct gas phase synthesis of H(2)O(2) catalyzed by Au(3)Bosiljka Njegic, Mark S GordonThe Journal of Chemical Physics|December 3, 2008
Predicting accurate vibrational frequencies for highly anharmonic systemsBosiljka Njegic, Mark S GordonJournal of Chemical Theory and Computation|October 25, 2023
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP DirectivesDipayan Datta, Mark S GordonPageof 25