Showing results (131-140 of 250) with videos related to

Sort By:
Pageof 25
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 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.
The Journal of Chemical Physics|December 24, 2013
A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functionsAaron C West, Michael W Schmidt, Mark S Gordon, et al.
The Journal of Physical Chemistry. A|February 18, 2017
Multipole Moments in the Effective Fragment Potential MethodColleen Bertoni, Lyudmila V Slipchenko, Alston J Misquitta, et al.
Pageof 25