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The Journal of Chemical Physics|February 20, 2021
Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systemsDiptarka Hait, Yu Hsuan Liang, Martin Head-GordonJournal of Chemical Theory and Computation|May 9, 2022
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to FourJiashu Liang, Xintian Feng, Diptarka Hait, et al.Proceedings of the National Academy of Sciences of the United States of America|December 9, 2024
Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistryJosie Hendrix, Diptarka Hait, Hope A Michelsen, et al.Journal 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.Journal of Chemical Theory and Computation|August 26, 2025
Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin-Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation TheoryRichard Kang, Leonardo A Cunha, Diptarka Hait, et al.The Journal of Chemical Physics|July 9, 2021
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuitionJames Shee, Matthias Loipersberger, Diptarka Hait, et al.Angewandte Chemie (International Ed. in English)|June 27, 2019
Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II AldolasesJason Fang, Diptarka Hait, Martin Head-Gordon, et al.Physical Chemistry Chemical Physics : PCCP|April 7, 2020
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited statesKatherine J Oosterbaan, Alec F White, Diptarka Hait, et al.The Journal of Chemical Physics|June 1, 2022
Computing x-ray absorption spectra from linear-response particles atop optimized holesDiptarka Hait, Katherine J Oosterbaan, Kevin Carter-Fenk, et al.The Journal of Physical Chemistry Letters|April 12, 2022
Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level SpectroscopyLeonardo A Cunha, Diptarka Hait, Richard Kang, et al.Pageof 44