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Chemical Science|April 24, 2026
Origins of the selectivity of late transition metals of Group 9 and Group 10 for oxidative addition of C-H vs. C-Cl bondsYehao Qiu, Alistair J Sterling, Kevin K Ikeda, et al.Chemical Science|March 29, 2024
Understanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experimentsRichard Kang, Yang Zhao, Diptarka Hait, et al.Journal of Chemical Theory and Computation|January 4, 2024
Predicting the X-ray Absorption Spectrum of Ozone with Single Configuration State FunctionsDiptarka Hait, Todd J MartínezChemical Science|October 24, 2022
Correction: Jahn-Teller distortion and dissociation of CCl4 + by transient X-ray spectroscopy simultaneously at the carbon K- and chlorine L-edgeAndrew D Ross, Diptarka Hait, Valeriu Scutelnic, et al.Chemical Science|September 12, 2022
Jahn-Teller distortion and dissociation of CCl4 + by transient X-ray spectroscopy simultaneously at the carbon K- and chlorine L-edgeAndrew D Ross, Diptarka Hait, Valeriu Scutelnic, et al.The 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|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|March 19, 2008
Hartree-Fock exchange computed using the atomic resolution of the identity approximationAlex Sodt, Martin Head-GordonThe Journal of Physical Chemistry. B|February 26, 2014
Separate electronic attenuation allowing a spin-component-scaled second-order Møller-Plesset theory to be effective for both thermochemistry and noncovalent interactionsMatthew Goldey, Martin Head-GordonPageof 44