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Diptarka Hait

34PUBLICATIONS
65CO-AUTHORS
Main group metal chemistryComputational chemistryTheoretical quantum chemistryCatalysis and mechanisms of reactionsProcedural content generation
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Journal

Publications (34)

Sort by Publication Date:
|Apr 24, 2026
Origins of the selectivity of late transition metals of Group 9 and Group 10 for oxidative addition of C-H <i>vs.</i> C-Cl bonds.

|Mar 19, 2026
Complete Active Space Self-Consistent Field with GPU-Accelerated Density Fitting.

Ruiyan Wang, Yuanheng Wang, Lixin Lu

|Nov 05, 2025
Locating Ab Initio Transition States via Geodesic Construction on Machine-Learned Potential Energy Surfaces.

Diptarka Hait, Jan D Estrada Pabón, Martin Stöhr

|Aug 26, 2025
Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin-Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory.

Richard Kang, Leonardo A Cunha, Diptarka Hait

|Dec 09, 2024
Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry.

Josie Hendrix, Diptarka Hait, Hope A Michelsen

|Nov 06, 2024
Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications.

Yuanheng Wang, Diptarka Hait, K Grace Johnson

Pageof 6

Frequent Collaborators

27 joint publications

Martin Head-Gordon

7 joint publications

Stephen R Leone

6 joint publications

Todd J Martínez

5 joint publications

Daniel M Neumark

4 joint publications

Eric A Haugen

4 joint publications

Norman M Tubman

4 joint publications

Daniel S Levine

4 joint publications

Valeriu Scutelnic

2 joint publications

Katherine J Oosterbaan

2 joint publications

Leonardo A Cunha

Frequent Collaborators

27 joint publications

Martin Head-Gordon

7 joint publications

Stephen R Leone

6 joint publications

Todd J Martínez

5 joint publications

Daniel M Neumark

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