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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|January 4, 2024
Predicting the X-ray Absorption Spectrum of Ozone with Single Configuration State FunctionsDiptarka Hait, Todd J MartínezJournal 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-GordonThe Journal of Physical Chemistry Letters|May 7, 2021
Orbital Optimized Density Functional Theory for Electronic Excited StatesDiptarka Hait, 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-GordonPageof 5