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Journal of Chemical Theory and Computation|June 17, 2020
Calculating and Characterizing the Charge Distributions in SolidsIndrani Choudhuri, Donald G TruhlarThe Journal of Chemical Physics|June 21, 2006
Comparative assessment of density functional methods for 3d transition-metal chemistryYan Zhao, Donald G TruhlarThe Journal of Physical Chemistry. A|July 13, 2006
Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methodsYan Zhao, Donald G TruhlarAccounts 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|November 25, 2015
Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density GradientRoberto Peverati, 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 TruhlarPageof 1,194