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Academic
Diptarka Hait
Academic
RankAssistant
As of2025 · CV
DepartmentColumbia Chemistry
UniversityColumbia
FieldChemistry
ORCID0000-0003-1570-920X
Totals
Publications46
Citations4,321
h-index23 · OpenAlex citations of CV works
Citations per year in post4,321.0
Years in post1 from the CV positions
Coverage
Works with a count45 of 46
Share98%
Positions
Assistant Professor, Department of Chemistry,…2025–
Associate Research Scientist, Initiative for…2025–
Stanford Science Fellow, Stanford University2022–2025
Top venues 16 venues
The 8 holding the most of these works; 8 more hold at least one.
Journal of Chemical Theory and Computation10
The Journal of Chemical Physics9
The Journal of Physical Chemistry Letters6
eScholarship (California Digital Library)3
Physical Chemistry Chemical Physics3
Angewandte Chemie International Edition2
Chemical Science2
PRX Quantum2
Publications per year
Works this academic published in each year, by the year each work appeared; an undated work is in no year, and a work two colleagues wrote counts for each of them. The kind, works and year filters decide which works are here at all.
Citations per year
No drawing here: no year the filters keep carries a citation figure for this academic.
Publications 46 works
Every work these filters select, most cited first and the works with no count at the end: a work nobody has a figure for is unknown, never a zero to be ranked among the works that have one, and it prints an em dash. Each figure is that work’s own citations - Scholar’s count where there is one, else OpenAlex’s - and is not weighted.
| Year | Title | Venue | Kind | Citations |
|---|---|---|---|---|
| 2021 | Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package | The Journal of Chemical Physics | article | 1,577 |
| 2018 | How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values | Journal of Chemical Theory and Computation | article | 306 |
| 2021 | Orbital Optimized Density Functional Theory for Electronic Excited States | The Journal of Physical Chemistry Letters | article | 219 |
| 2020 | Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density… | Journal of Chemical Theory and Computation | article | 209 |
| 2020 | Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method | Journal of Chemical Theory and Computation | article | 209 |
| 2020 | CASSCF with Extremely Large Active Spaces using the Adaptive Sampling CI Method | Journal of Chemical Theory and Computation | article | 167 |
| 2020 | The Ground State Electronic Energy of Benzene | The Journal of Physical Chemistry Letters | article | 154 |
| 2020 | Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-S… | The Journal of Physical Chemistry Letters | article | 150 |
| 2018 | How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry | Physical Chemistry Chemical Physics | article | 146 |
| 2018 | Delocalization errors in density functional theory are essentially quadratic in fractional electron number | The Journal of Physical Chemistry Letters | article | 133 |
| 2016 | Prediction of excited state energies and singlet-triplet gaps of charge-transfer states using a Restricted Open-Shell Kohn-Sham approach | Journal of Chemical Theory and Computation | article | 126 |
| 2021 | Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition | The Journal of Chemical Physics | article | 97 |
| 2022 | Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware | PRX Quantum | article | 91 |
| 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 bi… | Journal of Chemical Theory and Computation | article | 90 |
| 2021 | Electron-nuclear dynamics accompanying proton-coupled electron transfer | Journal of the American Chemical Society | article | 51 |
| 2023 | Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy | Science | article | 49 |
| 2019 | Chemoenzymatic platform for synthesis of chiral organofluorines based on type II aldolases | Angewandte Chemie International Edition | article | 49 |
| 2023 | Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver | PRX Quantum | article | 48 |
| 2020 | Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations | eScholarship (California Digital Library) | article | 48 |
| 2020 | Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals | Journal of Chemical Theory and Computation | article | 41 |
| 2019 | Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2 | The Journal of Chemical Physics | article | 40 |
| 2019 | Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations | Physical Chemistry Chemical Physics | article | 35 |
| 2020 | Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Exci… | Physical Chemistry Chemical Physics | article | 26 |
| 2023 | When Is a Bond Broken? The Polarizability Perspective | Angewandte Chemie International Edition | article | 23 |
| 2024 | Understanding Ion-transfer Reactions in Silver Corrosion and Electrodeposition from First-principles Calculations and Experiments | Chemical Science | article | 22 |
| 2022 | Jahn-Teller Distortion and Dissociation of CCl+ 4 by Transient X-ray Spectroscopy Simultaneously at the Carbon K- and Chlorine L-Edge | Chemical Science | article | 22 |
| 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 chemic… | eScholarship (California Digital Library) | article | 21 |
| 2018 | xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical associatio… | eScholarship (California Digital Library) | article | 21 |
| 2020 | Bimetallic mechanism for alkyne cyclotrimerization with a two-coordinate Fe precatalyst | ACS Catalysis | article | 20 |
| 2024 | Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications | The Journal of Chemical Physics | article | 18 |
| 2023 | Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron Withdraw… | The Journal of Physical Chemistry A | article | 17 |
| 2016 | Condensed phase electron transfer beyond the Condon approximation | The Journal of Chemical Physics | article | 16 |
| 2024 | Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning | The Journal of Chemical Physics | article | 15 |
| 2021 | Two-Coordinate Iron(I) Complexes on the Edge of Stability: Influence of Dispersion and Steric Effects | Organometallics | article | 13 |
| 2024 | Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State Functions | Journal of Chemical Theory and Computation | article | 8 |
| 2023 | Probing C-I Bond Fission in the UV Photochemistry of 2-Iodothiophene with Core-to-Valence Transient Absorption Spectroscopy | The Journal of Chemical Physics | article | 7 |
| 2024 | Measurement of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the Carbon K- and Chlorine L2,3- Edges | Communications Physics | article | 6 |
| 2021 | Exploring Spin Symmetry-Breaking Effects for Static Field Ionization of Atoms: Is There an Analog to the Coulson-Fischer Point in Bond Dissociation? | The Journal of Chemical Physics | article | 6 |
| 2017 | A hybrid memory kernel approach for condensed phase non-adiabatic dynamics | DSpace@MIT (Massachusetts Institute of Technology) | article | 6 |
| 2025 | Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory | Journal of Chemical Theory and Computation | article | 5 |
| 2024 | Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry | Proceedings of the National Academy of Sciences | article | 4 |
| 2024 | Attosecond Probing of Coherent Vibrational Dynamics in CBr4 | The Journal of Physical Chemistry A | article | 4 |
| 2018 | Bimolecular reaction dynamics in the phenyl-silane system: Exploring the prototype of a radical substitution mechanism | The Journal of Physical Chemistry Letters | article | 4 |
| 2022 | Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals… | Journal of Chemical Theory and Computation | article | 2 |
| 2022 | Computing x-ray absorption spectra from linear-response particles atop optimized holes | The Journal of Chemical Physics | article | 0 |
| 2022 | Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy | The Journal of Physical Chemistry Letters | article | — |