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The 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 GordonPhysical Chemistry Chemical Physics : PCCP|January 11, 2018
A general spin-complete spin-flip configuration interaction methodJoani Mato, Mark S GordonThe Journal of Physical Chemistry. A|November 13, 2009
Optimizing conical intersections by spin-flip density functional theory: application to ethyleneNoriyuki Minezawa, Mark S GordonPhysical Chemistry Chemical Physics : PCCP|December 24, 2019
Analytic non-adiabatic couplings for the spin-flip ORMAS methodJoani Mato, Mark S GordonThe Journal of Chemical Physics|December 11, 2013
Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential methodPeng Xu, Mark S GordonJournal of Chemical Theory and Computation|July 19, 2021
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization ModelDipayan Datta, Mark S GordonThe Journal of Chemical Physics|May 17, 2014
Nonlinear response time-dependent density functional theory combined with the effective fragment potential methodFederico Zahariev, Mark S GordonThe Journal of Physical Chemistry. A|May 31, 2014
Renormalized coupled cluster approaches in the cluster-in-molecule framework: predicting vertical electron binding energies of the anionic water clusters (H2O)(n)(-)Peng Xu, Mark S GordonPageof 25