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Accounts of Chemical Research|January 12, 2008
Density functionals with broad applicability in chemistryYan Zhao, Donald G TruhlarJournal of Chemical Theory and Computation|November 24, 2015
Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition MetalsXuefei Xu, Donald G TruhlarJournal of Chemical Theory and Computation|December 4, 2015
Assessment of Model Chemistries for Noncovalent InteractionsYan Zhao, Donald G TruhlarJournal of Chemical Theory and Computation|November 28, 2015
Efficient Diffuse Basis Sets for Density Functional TheoryEwa Papajak, Donald G TruhlarThe Journal of Physical Chemistry. A|September 1, 2006
Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff basesYan Zhao, Donald G TruhlarThe Journal of Chemical Physics|May 20, 2006
Converged vibrational energy levels and quantum mechanical vibrational partition function of ethaneArindam Chakraborty, Donald G TruhlarThe Journal of Chemical Physics|April 12, 2013
Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximationMiho Isegawa, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|March 16, 2011
Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculationsBo Wang, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|May 10, 2008
Computational characterization and modeling of buckyball tweezers: density functional study of concave-convex pi...pi interactionsYan Zhao, Donald G TruhlarJournal of Chemical Theory and Computation|May 31, 2024
Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and GradientsYinan Shu, Donald G TruhlarPageof 64