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Journal of Chemical Theory and Computation|November 22, 2015
Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) MethodAlexander Gaenko, Theresa L Windus, Masha Sosonkina, et al.
The Journal of Chemical Physics|July 23, 2004
Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential methodMark A Freitag, Brandon Hillman, Anubhav Agrawal, et al.
The Journal of Physical Chemistry. A|January 29, 2010
Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 3. Reaction rate constant calculationsYingbin Ge, Mark S Gordon, Francine Battaglia, et al.
The Journal of Physical Chemistry. B|September 18, 2008
An interface between the universal force field and the effective fragment potential methodDeborah Zorn, Victor S-Y Lin, Marek Pruski, et al.
The Journal of Chemical Physics|July 5, 2012
The dispersion interaction between quantum mechanics and effective fragment potential moleculesQuentin A Smith, Klaus Ruedenberg, Mark S Gordon, et al.
The Journal of Physical Chemistry. A|September 13, 2008
Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solutionDaisuke Kina, Akira Nakayama, Takeshi Noro, et al.
The Journal of Physical Chemistry. A|September 16, 2015
A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of DioxetaneAaron C West, Michael W Schmidt, Mark S Gordon, et al.
The Journal of Physical Chemistry. A|September 3, 2014
Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* statesYu Harabuchi, Kristopher Keipert, Federico Zahariev, et al.
The Journal of Physical Chemistry. A|September 16, 2015
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of UreaAaron C West, Michael W Schmidt, Mark S Gordon, et al.
The Journal of Physical Chemistry. A|October 1, 2008
Comparison of nitroaldol reaction mechanisms using accurate ab initio calculationsDeborah Zorn, Victor S-Y Lin, Marek Pruski, et al.
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