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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 H<sub>2</sub>Diptarka Hait, Adam Rettig, Martin Head-GordonThe 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-GordonThe Journal of Chemical Physics|August 12, 2017
Condensed phase electron transfer beyond the Condon approximationMichael G Mavros, Diptarka Hait, Troy Van VoorhisThe Journal of Chemical Physics|July 10, 2017
A hybrid memory kernel approach for condensed phase non-adiabatic dynamicsDiptarka Hait, Michael G Mavros, Troy Van VoorhisJournal 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.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.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|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.Journal of Chemical Theory and Computation|June 9, 2016
Prediction of Excited-State Energies and Singlet-Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn-Sham ApproachDiptarka Hait, Tianyu Zhu, David P McMahon, 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.Pageof 5