Publications

Publications are chronologically organized in the list below (see also Google Scholar). An approximate thematic classification can be found in the menu above.

1. Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry.
   Josie Hendrix*, Diptarka Hait*^†, Hope A. Michelsen^†, Martin Head-Gordon^†.
   Proceedings of the National Academy of Science of the United States of America. 2024 121, e2202744121.
2. Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications. (arxiv)
   Yuanheng Wang, Diptarka Hait, K. Grace Johnson, O. Jonathan Fajen, Juncheng Harry Zhang, Rubén D. Guerrero, Todd J. Martínez^†.
   Journal of Chemical Physics 2024 160, 244101.
3. Attosecond Probing of Coherent Vibrational Dynamics in CBr₄. (arxiv)
   Jen-Hao Ou, Diptarka Hait, Patrick Rupprecht, John E. Beetar, Todd J. Martínez, Stephen R. Leone^†.
   Journal of Physical Chemistry A 2024 128, 9208-9217.
4. Measurement of coherent vibrational dynamics with X-ray Transient Absorption Spectroscopy simultaneously at the Carbon K- and Chlorine L_2,3– edges. (arxiv)
   Andrew D. Ross*, Diptarka Hait*, Valeriu Scutelnic, Daniel M. Neumark, Martin Head-Gordon, Stephen R. Leone^†.
   Communications Physics 2024 7, 304.
5. Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning. (arxiv)
   Diptarka Hait*, Dean Lahana*, O. Jonathan Fajen*, Amiel S. P. Paz, Pablo A. Unzueta, Bhaskar Rana, Lixin Lu, Yuanheng Wang, Eirik F. Kjønstad, Henrik Koch, Todd J. Martínez^†.
   Journal of Chemical Physics 2024 160, 244101.
6. Understanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experiments.
   Richard Kang^†, Yang Zhao, Diptarka Hait, Joseph A. Gauthier, Paul A. Kempler, Kira A. Thurman, Shannon W. Boettcher^†, Martin Head-Gordon^†.
   Chemical Science 2024 15, 4996-5008.
   
   
7. Predicting the X-ray Absorption Spectrum of Ozone with Single Configuration State Functions. (ChemRxiv)
   Diptarka Hait, and Todd J. Martínez^†.
   Journal of Chemical Theory and Computation 2024 20, 873–881.
8. When is a bond broken? The polarizability perspective. (ChemRxiv)
   Diptarka Hait^†, and Martin Head-Gordon^†.
   Angewandte Chemie International Edition 2023 62 (46), e202312078.
   Selected as a Hot Paper.
   
   
9. Probing CI Bond Fission in the UV Photochemistry of 2-Iodothiophene with Core-to-Valence Transient Absorption Spectroscopy. (arxiv)
   Benjamin W. Toulson*, Diptarka Hait*, Davide Faccialà, Daniel M. Neumark, Stephen R. Leone, Martin Head-Gordon, Oliver Gessner^†.
   Journal of Chemical Physics 2023 159, 034304.
10. Say no to optimization: A nonorthogonal quantum eigensolver
    Unpil Baek^†, Diptarka Hait, James Shee^†, Oskar Leimkuhler, William J. Huggins, Torin F. Stetina, Martin Head-Gordon, K. Birgitta Whaley^†.
    PRX Quantum 2023 4 (3), 030307.
    
11. Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy. (arxiv)
    Enrico Ridente*, Diptarka Hait*, Eric A. Haugen, Andrew D. Ross, Daniel M. Neumark, Martin Head-Gordon, Stephen R. Leone^†.
    Science 2023 380, 713-717.
    
12. Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing Groups. (arxiv)
    Eric A. Haugen, Diptarka Hait, Valeriu Scutelnic, Tian Xue, Martin Head-Gordon, Stephen R. Leone^†.
    Journal of Physical Chemistry A 2023 127, 634-644.
    
13. Jahn-Teller distortion and dissociation of CCl₄⁺ by transient X-ray spectroscopy simultaneously at the carbon K-and chlorine L-edge. (arxiv)
    Andrew D. Ross*, Diptarka Hait*, Valeriu Scutelnic, Eric A. Haugen, Enrico Ridente, Mikias B. Balkew, Daniel M. Neumark, Martin Head-Gordon, Stephen R. Leone^†.
    Chemical Science 2022 13, 9310-9320.
    
    
14. Computing x-ray absorption spectra from linear-response particles atop optimized holes. (arxiv)
    Diptarka Hait^†, Katherine J. Oosterbaan, Kevin Carter-Fenk, and Martin Head-Gordon^†.
    Journal of Chemical Physics 2022 156, 201104.
15. Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four. (arxiv)
    Jiashu Liang, Xintian Feng, Diptarka Hait, and Martin Head-Gordon^†.
    Journal of Chemical Theory and Computation 2022 18, 3460-3473.
16. Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware
    Katherine Klymko^†, Carlos Mejuto-Zaera^†, Stephen J. Cotton, Filip Wudarski, Miroslav Urbanek, Diptarka Hait, Martin Head-Gordon, K. Birgitta Whaley, Jonathan Moussa, Nathan Wiebe, Wibe A. de Jong^†, Norm M. Tubman^†.
    PRX Quantum 2022 3 (2), 020323.
17. Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy. (arxiv)
    Leonardo A. Cunha*^†, Diptarka Hait*^†, Richard Kang, Yuzehi Mao, Martin Head-Gordon^†.
    Journal of Physical Chemistry Letters 2022 13, 3438-3449.
18. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
    Evgeny Epifanofski et al.
    Journal of Chemical Physics 2021 155, 084801.
    
19. 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^†, C. William McCurdy^†, Martin Head-Gordon^†.
    Journal of Chemical Physics 2021 155, 014309.
20. Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
    James Shee^†, Matthias Loipersberger, Diptarka Hait, Joonho Lee, and Martin Head-Gordon^†.
    Journal of Chemical Physics 2021 154, 194109.
21. Two-Coordinate Iron(I) Complexes on the Edge of Stability: Influence of Dispersion and Steric Effects. 
    Ryan J. Witzke, Diptarka Hait, Martin Head-Gordon^†, and T. Don Tilley^†.
    Organometallics 2021 40 (11), 1758–1764.
    
22. Orbital Optimized Density Functional Theory for Electronic Excited States. (arxiv)
    Diptarka Hait^†, and Martin Head-Gordon^†.
    Journal of Physical Chemistry Letters 2021 12, 4517–4529.
23. Electron–Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer. 
    Yusuke Yoneda*, S. Jimena Mora*, James Shee*, Brian L. Wadsworth, Eric A. Arsenault, Diptarka Hait, Gerdenis Kodis, Devens Gust, Gary F. Moore, Ana L. Moore, Martin Head-Gordon, Thomas A. Moore, Graham R. Fleming^†.
    Journal of the American Chemical Society 2021 143, 3104-3112.
24. 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 systems. (arxiv)
    Diptarka Hait*^†, Yu Hsuan Liang*^†, and Martin Head-Gordon^†.
    Journal of Chemical Physics 2021 154 (7), 074109.
25. Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals. (arxiv)
    Adam Rettig*, Diptarka Hait*, Luke W. Bertels, and Martin Head-Gordon.
    Journal of Chemical Theory and Computation 2020 16 (12), 7473–7489.
26. The Ground State Electronic Energy of Benzene. (arxiv)
    Janus J Eriksen et.al.
    Journal of Physical Chemistry Letters  2020 11 (20), 8922-8929.
    
    
27. Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations. (arxiv)
    Diptarka Hait^†, Eric A. Haugen, Zheyue Yang, Katherine J. Oosterbaan, Stephen R. Leone and Martin Head-Gordon^†.
    Journal of Chemical Physics 2020 153, 134108.
28. Bimetallic mechanism for alkyne cyclotrimerization with a two-coordinate Fe precatalyst. 
    Ryan J. Witzke, Diptarka Hait, Khetpakorn Chakarawet, Martin Head-Gordon, and T. Don Tilley^†.
    ACS Catalysis 2020 10 (14), 7800–7807.
    
29. Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states. (ChemRxiv)
    Katherine J. Oosterbaan, Alec F. White, Diptarka Hait, and Martin Head-Gordon^†.
    Physical Chemistry Chemical Physics 2020 22, 8182-8192.
    
30. Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method. (arxiv)
    Norm M. Tubman, C. Daniel Freeman, Daniel S. Levine, Diptarka Hait, Martin Head-Gordon, and K. Birgitta Whaley.
    Journal of Chemical Theory and Computation 2020 16 (4), 2139–2159.
    
31. CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method. (arxiv)
    Daniel S. Levine, Diptarka Hait, Norman M. Tubman, Susi Lehtola, K. Birgitta Whaley, and Martin Head-Gordon.
    Journal of Chemical Theory and Computation 2020 16 (4), 2340-2354.
    
32. Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory. (arxiv)
    Diptarka Hait^†, and Martin Head-Gordon^†.
    Journal of Chemical Theory and Computation 2020 16, 1699-1710.
    
    
33. Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining sub eV Error from a Restricted Open-Shell Kohn-Sham Approach. (arxiv)
    Diptarka Hait^†, and Martin Head-Gordon^†.
    Journal of Physical Chemistry Letters 2020 11, 775-786.
    
    
34. Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations. (arXiv)
    Diptarka Hait*^†, Adam Rettig*^†, and Martin Head-Gordon^†.
    Physical Chemistry Chemical Physics 2019 21, 21761-21775.
    Selected in the 2019 PCCP HOT Articles collection and as Editor’s choice.
35. 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 compounds. (ChemRxiv)
    Diptarka Hait, Norman M. Tubman, Daniel S. Levine, K. Birgitta Whaley, and Martin Head-Gordon.
    Journal of Chemical Theory and Computation 2019 15 (10), 5370-5385.
36. Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases.
    Jason Fang, Diptarka Hait, Martin Head-Gordon, and Michelle C.Y. Chang^†.
    Angewandte Chemie International Edition 2019 58 (34), 11841-11845.
37. Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H₂ (pdf, arxiv)
    Diptarka Hait*^†, Adam Rettig*^†, and Martin Head-Gordon^†.
    Journal of Chemical Physics 2019 150 (9), 094115.
    Selected as a Featured Article (Scilight).
    
38. Delocalization Errors in Density Functional Theory are Essentially Quadratic in Fractional Occupation Number (arXiv)
    Diptarka Hait^†, and Martin Head-Gordon^†.
    Journal of Physical Chemistry Letters 2018 9 (21), 6280–6288.
    
39. Bimolecular Reaction Dynamics in the Phenyl–Silane System: Exploring the Prototype of a Radical Substitution Mechanism (ChemRxiv)
    Michael Lucas, Aaron M. Thomas, Tao Yang, Ralf I. Kaiser^†, Alexander M. Mebel, Diptarka Hait, and Martin Head-Gordon^†.
    Journal of Physical Chemistry Letters 2018 9, 5135-5142.
    
40. How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry (ChemRxiv)
    Diptarka Hait, and Martin Head-Gordon^†.
    Physical Chemistry Chemical Physics 2018 20 (30), 19800-19810.
    Selected in the 2018 PCCP HOT Articles collection.
    
41. xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS (pdf, arxiv)
    Diptarka Hait, and Martin Head-Gordon^†.
    Journal of Chemical Physics 2018 148 (17), 171102.
    Selected as Editor’s Pick.
    
42. How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values (arxiv)
    Diptarka Hait, and Martin Head-Gordon^†.
    Journal of Chemical Theory and Computation 2018 14 (4), 1969–1981.
    
43. A hybrid memory kernel approach for condensed phase non-adiabatic dynamics (arxiv)
    Diptarka Hait, Michael G. Mavros, and Troy Van Voorhis^†.
    Journal of Chemical Physics 2017 147 (1), 014108.
    
44. Condensed phase electron transfer beyond the Condon approximation (pdf)
    Michael G. Mavros, Diptarka Hait, and Troy Van Voorhis^†.
    Journal of Chemical Physics 2016 145 (21), 214105.
    
45. Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach (MIT dspace)
    Diptarka Hait, Tianyu Zhu, David P. McMahon, and Troy Van Voorhis^†.
    Journal of Chemical Theory and Computation 2016 12, 3353-3359.