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The 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|May 10, 2008
Computational characterization and modeling of buckyball tweezers: density functional study of concave-convex pi...pi interactionsYan Zhao, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|July 18, 2012
Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theoryRoberto Peverati, 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 TruhlarPhysical Chemistry Chemical Physics : PCCP|May 27, 2010
Kinetics of hydrogen-transfer isomerizations of butoxyl radicalsJingjing Zheng, Donald G TruhlarOrganic Letters|December 1, 2006
A density functional that accounts for medium-range correlation energies in organic chemistryYan Zhao, Donald G TruhlarJournal of Chemical Theory and Computation|November 19, 2015
What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange-Correlation Functionals?Haoyu Yu, Donald G TruhlarThe Journal of Physical Chemistry. A|July 11, 2008
Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functionalYan Zhao, Donald G TruhlarOrganic Letters|April 13, 2007
Attractive noncovalent interactions in the mechanism of grubbs second-generation Ru catalysts for olefin metathesisYan Zhao, Donald G TruhlarJournal of Chemical Theory and Computation|July 23, 2020
Unmasking Static Correlation Error in Hybrid Kohn-Sham Density Functional TheoryDayou Zhang, Donald G TruhlarPageof 1,194