Showing results (1-10 of 634) with videos related to
Sort By:
Pageof 64
The Journal of Chemical Physics|November 25, 2011
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistryRoberto Peverati, 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 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 TruhlarPhysical Chemistry Chemical Physics : PCCP|August 23, 2012
An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physicsRoberto Peverati, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|November 8, 2012
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physicsRoberto Peverati, Donald G TruhlarJournal of Chemical Theory and Computation|November 22, 2015
Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its GradientRoberto Peverati, 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 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 TruhlarThe Journal of Chemical Physics|January 3, 2013
Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energiesMiho Isegawa, Roberto Peverati, Donald G TruhlarThe Journal of Chemical Physics|August 3, 2011
Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFTKe Yang, Roberto Peverati, Donald G Truhlar, et al.Pageof 64