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Journal of Chemical Theory and Computation|December 2, 2015
Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale SimulationsAndreas Heyden, Donald G TruhlarThe Journal of Physical Chemistry. B|February 10, 2007
Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulationsAndreas Heyden, Hai Lin, Donald G TruhlarJournal of Chemical Theory and Computation|December 2, 2015
Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight BindingMark A Iron, Andreas Heyden, Grażyna Staszewska, et al.Archives of Biochemistry and Biophysics|May 27, 2015
Transition state theory for enzyme kineticsDonald G TruhlarJournal of Computational Chemistry|October 24, 2006
Valence bond theory for chemical dynamicsDonald G TruhlarPhysical Chemistry Chemical Physics : PCCP|November 17, 2021
Potential energy surface for high-energy N + N<sub>2</sub> collisionsZoltan Varga, Donald G TruhlarThe Journal of Chemical Physics|April 10, 2012
Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductorsRoberto Peverati, Donald G TruhlarThe Journal of Chemical Physics|February 26, 2009
Calculation of semiconductor band gaps with the M06-L density functionalYan Zhao, Donald G TruhlarPhilosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences|February 12, 2014
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physicsRoberto Peverati, Donald G TruhlarJournal of Chemical Theory and Computation|February 12, 2021
Spin-Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce<sup>+</sup>, and the Bond Dissociation Energy of CeH<sup>+</sup> Proves to Be Challenging for TheoryJiaxin Ning, Donald G TruhlarPageof 64