Showing results (1-10 of 441) with videos related to
Sort By:
Pageof 45
The Journal of Chemical Physics|March 10, 2019
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2Diptarka Hait, Adam Rettig, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|September 26, 2019
Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociationsDiptarka Hait, Adam Rettig, Martin Head-GordonJournal of Chemical Theory and Computation|November 9, 2020
Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory OrbitalsAdam Rettig, Diptarka Hait, Luke W Bertels, et al.The Journal of Chemical Physics|May 10, 2018
Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OSDiptarka Hait, Martin Head-GordonJournal of Chemical Theory and Computation|March 22, 2018
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark ValuesDiptarka Hait, Martin Head-GordonThe Journal of Physical Chemistry Letters|January 10, 2020
Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham ApproachDiptarka Hait, Martin Head-GordonAngewandte Chemie (International Ed. in English)|September 15, 2023
When Is a Bond Broken? The Polarizability PerspectiveDiptarka Hait, Martin Head-GordonThe Journal of Physical Chemistry Letters|October 20, 2018
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation NumberDiptarka Hait, Martin Head-GordonJournal of Chemical Theory and Computation|February 5, 2020
Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional TheoryDiptarka Hait, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|July 21, 2018
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometryDiptarka Hait, Martin Head-GordonPageof 45