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The Journal of Chemical Physics|April 3, 2012
M + Ng potential energy curves including spin-orbit coupling for M = K, Rb, Cs and Ng = He, Ne, ArL Blank, David E Weeks, Gary S Kedziora
The Journal of Chemical Physics|December 23, 2019
Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. I. FormalismLachlan T Belcher, Gary S Kedziora, David E Weeks
The Journal of Chemical Physics|July 16, 2021
Ab initio molecular dynamics modeling of single polyethylene chains: Scission kinetics and influence of radical under mechanical strainGary S Kedziora, James Moller, Rajiv Berry, et al.
The Journal of Chemical Physics|December 23, 2019
Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. II. Derivative coupling terms and coupling angle for KHeA2Π1/2⇔KHeB2Σ1/2Lachlan T Belcher, Charlton D Lewis, Gary S Kedziora, et al.
Photochemistry and Photobiology|June 25, 2011
Structural reorganizations control intermolecular conductance and charge trapping in paraquat-tetraphenylborate inverse photochemical cellNikolai Lebedev, Scott A Trammell, Walter Dressick, et al.
The Journal of Chemical Physics|July 3, 2016
Bond breaking in epoxy systems: A combined QM/MM approachStephen A Barr, Gary S Kedziora, Allison M Ecker, et al.
The Journal of Chemical Physics|August 3, 2015
Computation of the binding free energy of peptides to graphene in explicit waterCorrinne M Welch, Aerial N Camden, Stephen A Barr, et al.
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