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Journal of Chemical Theory and Computation|November 5, 2025
Locating Ab Initio Transition States via Geodesic Construction on Machine-Learned Potential Energy SurfacesDiptarka Hait, Jan D Estrada Pabón, Martin Stöhr, et al.
Journal of Chemical Theory and Computation|March 19, 2026
Complete Active Space Self-Consistent Field with GPU-Accelerated Density FittingRuiyan Wang, Yuanheng Wang, Lixin Lu, 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.
The Journal of Chemical Physics|July 9, 2021
Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson-Fischer point in bond dissociation?Leonardo A Cunha, Joonho Lee, Diptarka Hait, et al.
Journal of Chemical Theory and Computation|August 30, 2019
What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary CompoundsDiptarka Hait, Norman M Tubman, Daniel S Levine, et al.
The Journal of Physical Chemistry. A|January 13, 2023
Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing GroupsEric A Haugen, Diptarka Hait, Valeriu Scutelnic, et al.
Journal of Chemical Theory and Computation|February 29, 2020
CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction MethodDaniel S Levine, Diptarka Hait, Norm M Tubman, et al.
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