Academic
Diptarka Hait
Chemistry · 0000-0003-1570-920X · Columbia University
Citations received by year
OpenAlex · CV works
No verified Scholar annual history. OpenAlex reports annual counts for 43 of 46 counted CV works. Bars sum the available counts; coverage can differ by year. Missing years are unknown. OpenAlex histories cover a limited recent window. 2026 is an incomplete calendar year.
Publications
46 rows
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
CV span
4646. Kang, R.∗; Cunha, L.A.∗; Hait, D.; Head-Gordon, M. “Extending Orbital-Optimized Density Functional47Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate48Perturbation Theory.” J. Chem. Theory Comput. ASAP. 2025.
Institution fields
- Peer reviewed
- yes
- First author
- Kang
- Co-authors
- Kang, R.∗; Cunha, L.A.∗; Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory | Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation TheoryExtending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory | ||
| year crossref | 2025 | 20252025 | ||
| venue crossref | J. Chem. Theory Comput. | Journal of Chemical Theory and ComputationarXiv (Cornell University) | Journal of Chemical Theory and Computation | |
| kind cv | article | articleworking_paper | ||
| DOI crossref | 10.1021/acs.jctc.5c00809 | 10.1021/acs.jctc.5c0080910.48550/arxiv.2505.14570 | ||
| preprint DOI openalex | 10.48550/arxiv.2505.14570 | |||
| first author openalex | Kang | KangKang |
Citations
- OpenAlex
- 5
- Scholar
- none
- DOI
- 10.1021/acs.jctc.5c00809
- OpenAlex
- W4413644181
Match decisions
- doi merged · 1.00 · Run 18
2024 Attosecond Probing of Coherent Vibrational Dynamics in CBr4 The Journal of Physical Chemistry A
CV span
5843. Ou, J.H.; Hait, D.; Rupprecht, P.; Beetar, J. E.; Mart´ınez, T.J.; Leone, S.R. “Attosecond Probing of59Coherent Vibrational Dynamics in CBr4.” J. Phys. Chem. A. 128, 9208–9217. 2024.
Institution fields
- Peer reviewed
- yes
- First author
- Ou
- Co-authors
- Ou, J.H.; Hait, D.; Rupprecht, P.; Beetar, J. E.; Mart´ınez, T.J.; Leone, S.R.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Attosecond Probing of Coherent Vibrational Dynamics in CBr4 | Attosecond Probing of Coherent Vibrational Dynamics in CBr$_4$Attosecond Probing of Coherent Vibrational Dynamics in CBr4 | ||
| year cv | 2024 | 20242024 | ||
| venue crossref | J. Phys. Chem. A. | arXiv (Cornell University)The Journal of Physical Chemistry A | The Journal of Physical Chemistry A | |
| kind cv | article | working_paperarticle | ||
| DOI crossref | 10.1021/acs.jpca.4c05210 | 10.48550/arxiv.2408.0069610.1021/acs.jpca.4c05210 | ||
| preprint DOI openalex | 10.48550/arxiv.2408.00696 | |||
| first author openalex | Ou | OuOu |
Citations
- OpenAlex
- 4
- Scholar
- none
- DOI
- 10.1021/acs.jpca.4c05210
- OpenAlex
- W4403382349
Match decisions
- doi merged · 1.00 · Run 18
2024 Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications The Journal of Chemical Physics
CV span
5444. Wang, Y; Hait, D.; Johnson, K.G.; Fajen, O.J.; Zhang, J.H.; Guerrero, R.D.; Mart´ınez, T.J. “Extending55GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation56and Applications.” J. Chem. Phys. 161, 174118. 2024.
Institution fields
- Peer reviewed
- yes
- First author
- Wang
- Co-authors
- Wang, Y; Hait, D.; Johnson, K.G.; Fajen, O.J.; Zhang, J.H.; Guerrero, R.D.; Mart´ınez, T.J.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications | Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and ApplicationsExtending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications | ||
| year cv | 2024 | 20242024 | ||
| venue crossref | J. Chem. Phys. | arXiv (Cornell University)The Journal of Chemical Physics | The Journal of Chemical Physics | |
| kind cv | article | working_paperarticle | ||
| DOI crossref | 10.1063/5.0233523 | 10.48550/arxiv.2406.1492010.1063/5.0233523 | ||
| preprint DOI openalex | 10.48550/arxiv.2406.14920 | |||
| first author openalex | Wang | WangWang |
Citations
- OpenAlex
- 18
- Scholar
- none
- DOI
- 10.1063/5.0233523
- OpenAlex
- W4404110586
Match decisions
- doi merged · 1.00 · Run 18
2024 Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry Proceedings of the National Academy of Sciences
CV span
5045. Hendrix, J.∗; Hait, D.∗; Michelsen, H.A.; Head-Gordon, M.; “Hydrogen ejection from hydrocarbons:51Characterization and relevance in soot formation and interstellar chemistry.” Proc. Natl. Acad. Sci. USA.52121, e2202744121. 2024.
Institution fields
- Peer reviewed
- yes
- First author
- Hendrix
- Co-authors
- Hendrix, J.∗; Hait, D.∗; Michelsen, H.A.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry | Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry | ||
| year cv | 2024 | 2024 | ||
| venue crossref | Proc. Natl. Acad. Sci. USA. | Proceedings of the National Academy of Sciences | Proceedings of the National Academy of Sciences | |
| kind cv | article | article | ||
| DOI crossref | 10.1073/pnas.2202744121 | 10.1073/pnas.2202744121 | ||
| first author openalex | Hendrix | Hendrix |
Citations
- OpenAlex
- 4
- Scholar
- none
- DOI
- 10.1073/pnas.2202744121
- OpenAlex
- W4405171163
Match decisions
- doi merged · 1.00 · Run 18
2024 Measurement of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the Carbon K- and Chlorine L2,3- Edges Communications Physics
CV span
6042. Ross, A.D.∗; Hait, D.∗; Scutelnic, V.; Neumark, D.M.; Head-Gordon, M.; Leone, S.R. “Measurement61of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the62Carbon K- and Chlorine L2,3- Edges.” Commun. Phys. 7, 304. 2024.
Institution fields
- Peer reviewed
- yes
- First author
- Ross
- Co-authors
- Ross, A.D.∗; Hait, D.∗; Scutelnic, V.; Neumark, D.M.; Head-Gordon, M.; Leone, S.R.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Measurement of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the Carbon K- and Chlorine L2,3- Edges | Measurement of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the Carbon K- and Chlorine L$_{2,3}$- EdgesMeasurement of coherent vibrational dynamics with X-ray Transient Absorption Spectroscopy simultaneously at the Carbon K- and Chlorine L2,3- edges | ||
| year cv | 2024 | 20242024 | ||
| venue crossref | Commun. Phys. | arXiv (Cornell University)Communications Physics | Communications Physics | |
| kind cv | article | working_paperarticle | ||
| DOI crossref | 10.1038/s42005-024-01794-4 | 10.48550/arxiv.2405.0543710.1038/s42005-024-01794-4 | ||
| preprint DOI openalex | 10.48550/arxiv.2405.05437 | |||
| first author openalex | Ross | RossRoss |
Citations
- OpenAlex
- 6
- Scholar
- none
- DOI
- 10.1038/s42005-024-01794-4
- OpenAlex
- W4402509141
Match decisions
- doi merged · 1.00 · Run 18
2024 Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State Functions Journal of Chemical Theory and Computation
CV span
7239. Hait, D.; Mart´ınez, T.J. “Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration73State Functions.” J. Chem. Theory Comput. 20, 873–881. 2024.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Mart´ınez, T.J.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State Functions | Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State FunctionsPredicting the X-ray Absorption Spectrum of Ozone with Single Configuration State Functions | ||
| year cv | 2024 | 20232024 | ||
| venue crossref | J. Chem. Theory Comput. | ChemRxivJournal of Chemical Theory and Computation | Journal of Chemical Theory and Computation | |
| kind cv | article | working_paperarticle | ||
| DOI crossref | 10.1021/acs.jctc.3c01035 | 10.26434/chemrxiv-2023-fh2r610.1021/acs.jctc.3c01035 | ||
| preprint DOI openalex | 10.26434/chemrxiv-2023-fh2r6 | |||
| first author openalex | Hait | HaitHait |
Citations
- OpenAlex
- 7
- Scholar
- none
- OpenAlex with related records
- 8
- DOI
- 10.1021/acs.jctc.3c01035
- OpenAlex
- W4390579378
Match decisions
- doi merged · 1.00 · Run 18
2024 Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning The Journal of Chemical Physics
CV span
6441. Hait, D.∗; Lahana, D.∗; Fajen, O.J.∗; Paz, A.S.P.; Unzueta, P.A.; Rana, B.; Lu, L.; Wang, Y.; Kjønstad,65E.F.; Koch, H.; Mart´ınez, T.J. “Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear66Response Electronic Structure and Ab Initio Multiple Spawning.” J. Chem. Phys. 160, 244101. 2024.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.∗; Lahana, D.∗; Fajen, O.J.∗; Paz, A.S.P.; Unzueta, P.A.; Rana, B.; Lu, L.; Wang, Y.; Kjønstad, E.F.; Koch, H.; Mart´ınez, T.J.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning | Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning | ||
| year cv | 2024 | 2024 | ||
| venue crossref | J. Chem. Phys. | The Journal of Chemical Physics | The Journal of Chemical Physics | |
| kind cv | article | article | ||
| DOI crossref | 10.1063/5.0203800 | 10.1063/5.0203800 | ||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 15
- Scholar
- none
- DOI
- 10.1063/5.0203800
- OpenAlex
- W4391946634
Match decisions
- doi merged · 1.00 · Run 18
2024 Understanding Ion-transfer Reactions in Silver Corrosion and Electrodeposition from First-principles Calculations and Experiments Chemical Science
CV span
6840. Kang, R.; Zhao, Y; Hait, D.; Gauthier, J.A.; Kempler, P.A.; Thurman, K.A.; Boettcher, S.W.; Head-69Gordon, M. “Understanding Ion-transfer Reactions in Silver Corrosion and Electrodeposition from First-70principles Calculations and Experiments.” Chem. Sci. 15, 4996-5008. 2024.
Institution fields
- Peer reviewed
- yes
- First author
- Kang
- Co-authors
- Kang, R.; Zhao, Y; Hait, D.; Gauthier, J.A.; Kempler, P.A.; Thurman, K.A.; Boettcher, S.W.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Understanding Ion-transfer Reactions in Silver Corrosion and Electrodeposition from First-principles Calculations and Experiments | Understanding Ion-transfer Reactions in Silver Corrosion and Electrodeposition from First-principles Calculations and ExperimentsUnderstanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experiments | ||
| year cv | 2024 | 20232024 | ||
| venue crossref | Chem. Sci. | ChemRxivChemical Science | Chemical Science | |
| kind cv | article | working_paperarticle | ||
| DOI crossref | 10.1039/d3sc05791g | 10.26434/chemrxiv-2023-2m7jh10.1039/d3sc05791g | ||
| preprint DOI openalex | 10.26434/chemrxiv-2023-2m7jh | |||
| first author openalex | Kang | KangKang |
Citations
- OpenAlex
- 22
- Scholar
- none
- DOI
- 10.1039/d3sc05791g
- OpenAlex
- W4392252290
Match decisions
- doi merged · 1.00 · Run 18
2023 Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy Science
CV span
8635. Ridente, E.∗; Hait, D.∗; Haugen, E.A.; Ross, A.D.; Neumark, D.M.; Head-Gordon, M.; Leone, S.R.87“Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy.”88Science. 380, 713-717. 2023.
Institution fields
- Peer reviewed
- yes
- First author
- Ridente
- Co-authors
- Ridente, E.∗; Hait, D.∗; Haugen, E.A.; Ross, A.D.; Neumark, D.M.; Head-Gordon, M.; Leone, S.R.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar |
|---|---|---|---|
| title cv | Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy | Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy | |
| year cv | 2023 | 2023 | |
| venue crossref | Science | Science | |
| kind cv | article | article | |
| DOI crossref | 10.1126/science.adg4421 | 10.1126/science.adg4421 | |
| first author openalex | Ridente | Ridente |
Citations
- OpenAlex
- 49
- Scholar
- none
- DOI
- 10.1126/science.adg4421
- OpenAlex
- W4368347599
Match decisions
- gemini merged · 0.99 · Run 18 These records refer to the exact same publication in Science with matching titles, years, and DOIs.
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
CV span
7837. Toulson, B.W.∗; Hait, D.∗; Faccial`a, D.; Neumark, D.M.; Leone, S.R.; Head-Gordon, M.; Gessner, O.79“Probing C-I Bond Fission in the UV Photochemistry of 2-Iodothiophene with Core-to-Valence Transient80Absorption Spectroscopy.” J. Chem. Phys. 159, 034304. 2023.
Institution fields
- Peer reviewed
- yes
- First author
- Toulson
- Co-authors
- Toulson, B.W.∗; Hait, D.∗; Faccial`a, D.; Neumark, D.M.; Leone, S.R.; Head-Gordon, M.; Gessner, O.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Probing C-I Bond Fission in the UV Photochemistry of 2-Iodothiophene with Core-to-Valence Transient Absorption Spectroscopy | Probing C-I Bond Fission in the UV Photochemistry of 2-Iodothiophene with Core-to-Valence Transient Absorption SpectroscopyProbing C–I bond fission in the UV photochemistry of 2-iodothiophene with core-to-valence transient absorption spectroscopy | ||
| year cv | 2023 | 20232023 | ||
| venue crossref | J. Chem. Phys. | arXiv (Cornell University)The Journal of Chemical Physics | The Journal of Chemical Physics | |
| kind cv | article | working_paperarticle | ||
| DOI crossref | 10.1063/5.0151629 | 10.48550/arxiv.2303.1346710.1063/5.0151629 | ||
| preprint DOI openalex | 10.48550/arxiv.2303.13467 | |||
| first author openalex | Toulson | ToulsonToulson |
Citations
- OpenAlex
- 7
- Scholar
- none
- DOI
- 10.1063/5.0151629
- OpenAlex
- W4384664383
Match decisions
- doi merged · 1.00 · Run 18
2023 Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver PRX Quantum
CV span
8236. Baek, U.; Hait, D.; Shee, J.; Leimkuhler, O.; Huggins, W.J.; Stetina, T.F.; Head-Gordon, M.; Whaley,83K.B. “Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver.” Phys. Rev. X Quantum. 4,84030307. 2023.
Institution fields
- Peer reviewed
- yes
- First author
- Baek
- Co-authors
- Baek, U.; Hait, D.; Shee, J.; Leimkuhler, O.; Huggins, W.J.; Stetina, T.F.; Head-Gordon, M.; Whaley, K.B.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver | Say NO to Optimization: A Non-Orthogonal Quantum EigensolverSay NO to Optimization: A Nonorthogonal Quantum Eigensolver | ||
| year cv | 2023 | 20222023 | ||
| venue crossref | Phys. Rev. X Quantum. | arXiv (Cornell University)PRX Quantum | PRX Quantum | |
| kind cv | article | working_paperarticle | ||
| DOI crossref | 10.1103/prxquantum.4.030307 | 10.48550/arxiv.2205.0903910.1103/prxquantum.4.030307 | ||
| preprint DOI openalex | 10.48550/arxiv.2205.09039 | |||
| first author openalex | Baek | BaekBaek |
Citations
- OpenAlex
- 45
- Scholar
- none
- OpenAlex with related records
- 48
- DOI
- 10.1103/prxquantum.4.030307
- OpenAlex
- W4384561345
Match decisions
- doi merged · 1.00 · Run 18
2023 Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron Withdrawing Groups The Journal of Physical Chemistry A
CV span
9034. Haugen, E.A.; Hait, D.; Scutelnic, V.; Xue, T.; Head-Gordon, M.; Leone, S.R. “Ultrafast X-ray91Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral92Changes in the Face of Electron Withdrawing Groups.” J. Phys. Chem. A. 127, 634–644. 2023.
Institution fields
- Peer reviewed
- yes
- First author
- Haugen
- Co-authors
- Haugen, E.A.; Hait, D.; Scutelnic, V.; Xue, T.; Head-Gordon, M.; Leone, S.R.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron Withdrawing Groups | Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron Withdrawing GroupsUltrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing Groups | ||
| year cv | 2023 | 20222023 | ||
| venue crossref | J. Phys. Chem. A. | arXiv (Cornell University)The Journal of Physical Chemistry A | The Journal of Physical Chemistry A | |
| kind cv | article | working_paperarticle | ||
| DOI crossref | 10.1021/acs.jpca.2c06044 | 10.48550/arxiv.2209.1314910.1021/acs.jpca.2c06044 | ||
| preprint DOI openalex | 10.48550/arxiv.2209.13149 | |||
| first author openalex | Haugen | HaugenHaugen |
Citations
- OpenAlex
- 16
- Scholar
- none
- OpenAlex with related records
- 17
- DOI
- 10.1021/acs.jpca.2c06044
- OpenAlex
- W4315926609
Match decisions
- doi merged · 1.00 · Run 18
2023 When Is a Bond Broken? The Polarizability Perspective Angewandte Chemie International Edition
CV span
7538. Hait, D.; Head-Gordon, M. “When Is a Bond Broken? The Polarizability Perspective.” Angew. Chem.76Int. Ed. 62, e202312078. 2023. Selected as a HOT Paper. A profile of D.H. also appeared in the journal.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | When Is a Bond Broken? The Polarizability Perspective | When is a bond broken? The polarizability perspective.When Is a Bond Broken? The Polarizability Perspective.When Is a Bond Broken? The Polarizability Perspective. | ||
| year cv | 2023 | 202320232023 | ||
| venue crossref | Angew. Chem. Int. Ed. | ChemRxivAngewandte ChemieAngewandte Chemie International Edition | Angewandte Chemie International Edition | |
| kind cv | article | working_paperarticlearticle | ||
| DOI crossref | 10.1002/anie.202312078 | 10.26434/chemrxiv-2023-64h1m10.1002/ange.20231207810.1002/anie.202312078 | ||
| preprint DOI openalex | 10.26434/chemrxiv-2023-64h1m | |||
| first author openalex | Hait | HaitHaitHait |
Also recorded as
- W4386764316 (DOI 10.1002/ange.202312078) · same title · 2023 When Is a Bond Broken? The Polarizability Perspective.
Citations
- OpenAlex
- 21
- Scholar
- none
- OpenAlex with related records
- 23
- DOI
- 10.1002/anie.202312078
- OpenAlex
- W4386764791
Match decisions
- gemini merged · 0.99 · Run 18 These records share the identical title, year, and DOI for the journal article in Angewandte Chemie International Edition.
2022 Computing x-ray absorption spectra from linear-response particles atop optimized holes The Journal of Chemical Physics
CV span
9832. Hait, D.; Oosterbaan, K.J.; Carter-Fenk, K.; Head-Gordon, M. “Computing x-ray absorption spectra from99linear-response particles atop optimized holes.” J. Chem. Phys. 156, 201104. 2022.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Oosterbaan, K.J.; Carter-Fenk, K.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Computing x-ray absorption spectra from linear-response particles atop optimized holes | Computing x-ray absorption spectra from linear-response particles atop optimized holes | ||
| year cv | 2022 | 2022 | ||
| venue crossref | J. Chem. Phys. | The Journal of Chemical Physics | The Journal of Chemical Physics | |
| kind cv | article | article | ||
| DOI crossref | 10.1063/5.0092987 | 10.1063/5.0092987 | ||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 0
- Scholar
- none
- DOI
- 10.1063/5.0092987
- OpenAlex
- W4221144071
Match decisions
- doi merged · 1.00 · Run 18
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
CV span
9433. Ross, A.D.∗; Hait, D.∗; Scutelnic, V.; Haugen, E.A.; Ridente, E.; Balkew, M.B.; Neumark, D.M.; Head-95Gordon, M.; Leone, S.R. “Jahn-Teller Distortion and Dissociation of CCl+ 4 by Transient X-ray Spectroscopy96Simultaneously at the Carbon K- and Chlorine L-Edge.” Chem. Sci. 13, 9310-9320. 2022.
Institution fields
- Peer reviewed
- yes
- First author
- Ross
- Co-authors
- Ross, A.D.∗; Hait, D.∗; Scutelnic, V.; Haugen, E.A.; Ridente, E.; Balkew, M.B.; Neumark, D.M.; Head-Gordon, M.; Leone, S.R.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Jahn-Teller Distortion and Dissociation of CCl+ 4 by Transient X-ray Spectroscopy Simultaneously at the Carbon K- and Chlorine L-Edge | Jahn-Teller Distortion and Dissociation of CCl$_4^+$ by Transient X-ray Spectroscopy Simultaneously at the Carbon K- and Chlorine L-EdgeJahn-Teller distortion and dissociation of CCl 4 + by transient X-ray spectroscopy simultaneously at the carbon K- and chlorine L-edge | ||
| year cv | 2022 | 20222022 | ||
| venue crossref | Chem. Sci. | arXiv (Cornell University)Chemical Science | Chemical Science | |
| kind cv | article | working_paperarticle | ||
| DOI crossref | 10.1039/d2sc02402k | 10.48550/arxiv.2204.1380010.1039/d2sc02402k | ||
| preprint DOI openalex | 10.48550/arxiv.2204.13800 | |||
| first author openalex | Ross | RossRoss |
Citations
- OpenAlex
- 21
- Scholar
- none
- OpenAlex with related records
- 22
- DOI
- 10.1039/d2sc02402k
- OpenAlex
- W4286365440
Match decisions
- gemini merged · 0.99 · Run 18 These records share the same title, year, and DOI for the Chemical Science article.
2022 Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware PRX Quantum
CV span
10530. Klymko, K.; Mejuto-Zaera, C.; Cotton, S.J.; Wudarski, F.; Urbanek, M.; Hait, D.; Head-Gordon, M.;106Whaley, K.B.; Moussa, J.; Wiebe, N.; de Jong, W.A.; Tubman, N.M. “Real time evolution for ultracompact107Hamiltonian eigenstates on quantum hardware.” Phys. Rev. X Quantum. 3, 020323. 2022. 156, 201104.1082022.
Institution fields
- Peer reviewed
- yes
- First author
- Klymko
- Co-authors
- Klymko, K.; Mejuto-Zaera, C.; Cotton, S.J.; Wudarski, F.; Urbanek, M.; Hait, D.; Head-Gordon, M.; Whaley, K.B.; Moussa, J.; Wiebe, N.; de Jong, W.A.; Tubman, N.M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware | Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum HardwareReal time evolution for ultracompact Hamiltonian eigenstates on quantum hardware | ||
| year cv | 2022 | 20222021 | ||
| venue crossref | Phys. Rev. X Quantum. | PRX QuantumarXiv (Cornell University) | PRX Quantum | |
| kind cv | article | articleworking_paper | ||
| DOI crossref | 10.1103/prxquantum.3.020323 | 10.1103/prxquantum.3.02032310.48550/arxiv.2103.08563 | ||
| preprint DOI openalex | 10.48550/arxiv.2103.08563 | |||
| first author openalex | Klymko | KlymkoKlymko |
Citations
- OpenAlex
- 88
- Scholar
- none
- OpenAlex with related records
- 91
- DOI
- 10.1103/prxquantum.3.020323
- OpenAlex
- W3139445264
Match decisions
- doi merged · 1.00 · Run 18
2022 Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy The Journal of Physical Chemistry Letters
CV span
11029. Cunha, L.A.∗; Hait, D.∗; Kang, R.; Mao, Y. ; Head-Gordon, M. “Relativistic Orbital Optimized Density111Functional Theory for Accurate Core-Level Spectroscopy. J. Phys. Chem. Lett. 13, 3438–3449. 2022.
Institution fields
- Peer reviewed
- yes
- First author
- Cunha
- Co-authors
- Cunha, L.A.∗; Hait, D.∗; Kang, R.; Mao, Y. ; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy | |||
| year cv | 2022 | |||
| venue crossref | J. Phys. Chem. Lett. | The Journal of Physical Chemistry Letters | ||
| kind cv | article | |||
| DOI crossref | 10.1021/acs.jpclett.2c00578 | |||
| first author cv | Cunha |
Citations
- OpenAlex
- none
- Scholar
- none
- DOI
- 10.1021/acs.jpclett.2c00578
Match decisions
No decision recorded; a single record.
2022 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 Journal of Chemical Theory and Computation
CV span
10131. Liang, J.; Feng, X.; Hait, D.; Head-Gordon, M. “Revisiting the performance of time-dependent density102functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals103from rungs one to four.” J. Chem. Theory Comput. 18, 3460-3473. 2022.
Institution fields
- Peer reviewed
- yes
- First author
- Liang
- Co-authors
- Liang, J.; Feng, X.; Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | 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 | 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 | ||
| year cv | 2022 | 2022 | ||
| venue crossref | J. Chem. Theory Comput. | Journal of Chemical Theory and Computation | Journal of Chemical Theory and Computation | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.jctc.2c00160 | 10.1021/acs.jctc.2c00160 | ||
| first author openalex | Liang | Liang |
Citations
- OpenAlex
- 2
- Scholar
- none
- DOI
- 10.1021/acs.jctc.2c00160
- OpenAlex
- W4221160924
Match decisions
- doi merged · 1.00 · Run 18
2021 Electron-nuclear dynamics accompanying proton-coupled electron transfer Journal of the American Chemical Society
CV span
13622. Yoneda, Y.; Mora, S.J.; Shee, J.; Wadsworth, B.L.; Arsenault, E.A.; Hait, D.; Kodis, G.; Gust, D.;137Moore, G.F.; Moore, A.L.; Head-Gordon, M.; Moore, T.A.; Flemming, G.R.; “Electron-nuclear dynamics138accompanying proton-coupled electron transfer.” J. Am. Chem. Soc. 143, 3104-3112. 2021.
Institution fields
- Peer reviewed
- yes
- First author
- Yoneda
- Co-authors
- Yoneda, Y.; Mora, S.J.; Shee, J.; Wadsworth, B.L.; Arsenault, E.A.; Hait, D.; Kodis, G.; Gust, D.; Moore, G.F.; Moore, A.L.; Head-Gordon, M.; Moore, T.A.; Flemming, G.R.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Electron-nuclear dynamics accompanying proton-coupled electron transfer | Electron–Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer | ||
| year cv | 2021 | 2021 | ||
| venue crossref | J. Am. Chem. Soc. | Journal of the American Chemical Society | Journal of the American Chemical Society | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/jacs.0c10626 | 10.1021/jacs.0c10626 | ||
| first author openalex | Yoneda | Yoneda |
Citations
- OpenAlex
- 40
- Scholar
- 51
- DOI
- 10.1021/jacs.0c10626
- OpenAlex
- W3129678631
Match decisions
- doi merged · 1.00 · Run 18
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
CV span
11727. Cunha, L.A.; Lee, J.; Hait, D.; McCurdy, C. W.; Head-Gordon, M. “Exploring Spin Symmetry-Breaking118Effects for Static Field Ionization of Atoms: Is There an Analog to the Coulson-Fischer Point in Bond119Dissociation?” J. Chem. Phys. 155, 014309. 2021.
Institution fields
- Peer reviewed
- yes
- First author
- Cunha
- Co-authors
- Cunha, L.A.; Lee, J.; Hait, D.; McCurdy, C. W.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Exploring Spin Symmetry-Breaking Effects for Static Field Ionization of Atoms: Is There an Analog to the Coulson-Fischer Point in Bond Dissociation? | |||
| year cv | 2021 | |||
| venue crossref | J. Chem. Phys. | The Journal of Chemical Physics | ||
| kind cv | article | |||
| DOI crossref | 10.1063/5.0054387 | |||
| first author cv | Cunha |
Citations
- OpenAlex
- none
- Scholar
- 6
- DOI
- 10.1063/5.0054387
Match decisions
No decision recorded; a single record.
2021 Orbital Optimized Density Functional Theory for Electronic Excited States The Journal of Physical Chemistry Letters
CV span
12824. Hait, D.; Head-Gordon, M. “Orbital Optimized Density Functional Theory for Electronic Excited States.”129J. Phys. Chem. Lett. 12, 4517-4529. 2021.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Orbital Optimized Density Functional Theory for Electronic Excited States | Orbital Optimized Density Functional Theory for Electronic Excited States | ||
| year cv | 2021 | 2021 | ||
| venue crossref | J. Phys. Chem. Lett. | The Journal of Physical Chemistry Letters | The Journal of Physical Chemistry Letters | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.jpclett.1c00744 | 10.1021/acs.jpclett.1c00744 | ||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 219
- Scholar
- none
- DOI
- 10.1021/acs.jpclett.1c00744
- OpenAlex
- W3158010354
Match decisions
- doi merged · 1.00 · Run 18
2021 Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition The Journal of Chemical Physics
CV span
12126. Shee, J.; Loipersberger, M.; Hait, D.; Lee, J. ; Head-Gordon, M. “Revealing the Nature of Electron122Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition.” J. Chem.123Phys. 154, 194109. 2021.
Institution fields
- Peer reviewed
- yes
- First author
- Shee
- Co-authors
- Shee, J.; Loipersberger, M.; Hait, D.; Lee, J. ; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition | Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuitionRevealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical IntuitionRevealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition | ||
| year cv | 2021 | 202120212021 | ||
| venue crossref | J. Chem. Phys. | The Journal of Chemical PhysicsChemRxivChemRxiv | The Journal of Chemical Physics | |
| kind cv | article | articleworking_paperworking_paper | ||
| DOI crossref | 10.1063/5.0047386 | 10.1063/5.004738610.26434/chemrxiv.1397249310.26434/chemrxiv.13972493.v1 | ||
| preprint DOI openalex | 10.26434/chemrxiv.1397249310.26434/chemrxiv.13972493.v1 | |||
| first author openalex | Shee | SheeSheeShee |
Also recorded as
- W4250409882 (DOI 10.26434/chemrxiv.13972493.v1) · preprint · 2021
Citations
- OpenAlex
- 66
- Scholar
- 97
- OpenAlex with related records
- 76
- DOI
- 10.1063/5.0047386
- OpenAlex
- W3131963024
Match decisions
- doi merged · 1.00 · Run 18
2021 Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package The Journal of Chemical Physics
CV span
11328. Epifanovsky, E. et al. “Software for the frontiers of quantum chemistry: An overview of developments in114the Q-Chem 5 package.” J. Chem. Phys. 155, 084801. 2021. (D.H. classified as mid-tier contributor out115of three tiers).
Institution fields
- Peer reviewed
- yes
- First author
- Epifanovsky
- Co-authors
- Epifanovsky, E. et al.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package | Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package | ||
| year cv | 2021 | 2021 | ||
| venue crossref | J. Chem. Phys. | The Journal of Chemical Physics | The Journal of Chemical Physics | |
| kind cv | article | article | ||
| DOI cv | 10.1063/5.0055522 | 10.1063/5.0055522 | ||
| first author openalex | Epifanovsky | Epifanovsky |
Citations
- OpenAlex
- 1414
- Scholar
- 1577
- DOI
- 10.1063/5.0055522
- OpenAlex
- W3193988690
Match decisions
- fingerprint merged · 1.00 · Run 18
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 chemical systems The Journal of Chemical Physics
CV span
13123. Hait, D.∗; Liang, Y.H.∗; Head-Gordon, M. “Too big, too small or just right? A benchmark assessment of132133density functional theory for predicting the spatial extent of the electron density of small chemical systems.”134J. Chem. Phys. 154, 074109. 2021.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.∗; Liang, Y.H.∗; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | 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 | 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. | ||
| year cv | 2021 | 2021 | ||
| venue crossref | J. Chem. Phys. | eScholarship (California Digital Library) | The Journal of Chemical Physics | |
| kind cv | article | article | ||
| DOI crossref | 10.1063/5.0038694 | |||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 21
- Scholar
- none
- DOI
- 10.1063/5.0038694
- OpenAlex
- W3132682497
Match decisions
- fingerprint merged · 1.00 · Run 18
2021 Two-Coordinate Iron(I) Complexes on the Edge of Stability: Influence of Dispersion and Steric Effects Organometallics
CV span
12525. Witzke, R.J.; Hait, D.; Head-Gordon, M.; Tilley, T.D. “Two-Coordinate Iron(I) Complexes on the Edge126of Stability: Influence of Dispersion and Steric Effects.” Organometallics. 40, 1758–1764. 2021.
Institution fields
- Peer reviewed
- yes
- First author
- Witzke
- Co-authors
- Witzke, R.J.; Hait, D.; Head-Gordon, M.; Tilley, T.D.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Two-Coordinate Iron(I) Complexes on the Edge of Stability: Influence of Dispersion and Steric Effects | Two-Coordinate Iron(I) Complexes on the Edge of Stability: Influence of Dispersion and Steric Effects | ||
| year cv | 2021 | 2021 | ||
| venue crossref | Organometallics. | Organometallics | Organometallics | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.organomet.1c00218 | 10.1021/acs.organomet.1c00218 | ||
| first author openalex | Witzke | Witzke |
Citations
- OpenAlex
- 13
- Scholar
- none
- DOI
- 10.1021/acs.organomet.1c00218
- OpenAlex
- W3163355619
Match decisions
- doi merged · 1.00 · Run 18
2020 Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations The Journal of Chemical Physics
CV span
14619. Hait, D.; Haugen, E.A.; Yang, Z.; Oosterbaan, K.J.; Leone, S.R.; Head-Gordon, M. “Accurate prediction147of core-level spectra of radicals at density functional theory cost via square gradient minimization and148recoupling of mixed configurations.” J. Chem. Phys. 153, 134108. 2020.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Haugen, E.A.; Yang, Z.; Oosterbaan, K.J.; Leone, S.R.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations | Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations | ||
| year cv | 2020 | 2020 | ||
| venue crossref | J. Chem. Phys. | eScholarship (California Digital Library) | The Journal of Chemical Physics | |
| kind cv | article | article | ||
| DOI crossref | 10.1063/5.0018833 | |||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 48
- Scholar
- none
- DOI
- 10.1063/5.0018833
- OpenAlex
- W3098147531
Match decisions
- fingerprint merged · 1.00 · Run 18
2020 Bimetallic mechanism for alkyne cyclotrimerization with a two-coordinate Fe precatalyst ACS Catalysis
CV span
15018. Witzke, R.J.; Hait, D.; Chakarawet, K.; Head-Gordon, M.; Tilley, T.D. “Bimetallic mechanism for alkyne151cyclotrimerization with a two-coordinate Fe precatalyst.” ACS Catal. 10, 7800–7807. 2020.
Institution fields
- Peer reviewed
- yes
- First author
- Witzke
- Co-authors
- Witzke, R.J.; Hait, D.; Chakarawet, K.; Head-Gordon, M.; Tilley, T.D.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Bimetallic mechanism for alkyne cyclotrimerization with a two-coordinate Fe precatalyst | Bimetallic Mechanism for Alkyne Cyclotrimerization with a Two-Coordinate Fe Precatalyst | ||
| year cv | 2020 | 2020 | ||
| venue crossref | ACS Catal. | ACS Catalysis | ACS Catalysis | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acscatal.0c01828 | 10.1021/acscatal.0c01828 | ||
| first author openalex | Witzke | Witzke |
Citations
- OpenAlex
- 20
- Scholar
- none
- DOI
- 10.1021/acscatal.0c01828
- OpenAlex
- W3036611527
Match decisions
- doi merged · 1.00 · Run 18
2020 CASSCF with Extremely Large Active Spaces using the Adaptive Sampling CI Method Journal of Chemical Theory and Computation
CV span
16115. Levine, D.S.; Hait, D.; Tubman, N.M.; Lehtola, S.; Whaley, K.B.; Head-Gordon, M. “CASSCF with162Extremely Large Active Spaces using the Adaptive Sampling CI Method.” J. Chem. Theory Comput. 16,1632340-2354. 2020.
Institution fields
- Peer reviewed
- yes
- First author
- Levine
- Co-authors
- Levine, D.S.; Hait, D.; Tubman, N.M.; Lehtola, S.; Whaley, K.B.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | CASSCF with Extremely Large Active Spaces using the Adaptive Sampling CI Method | CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method | ||
| year cv | 2020 | 2020 | ||
| venue crossref | J. Chem. Theory Comput. | Journal of Chemical Theory and Computation | Journal of Chemical Theory and Computation | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.jctc.9b01255 | 10.1021/acs.jctc.9b01255 | ||
| first author openalex | Levine | Levine |
Citations
- OpenAlex
- 167
- Scholar
- none
- DOI
- 10.1021/acs.jctc.9b01255
- OpenAlex
- W2996644751
Match decisions
- doi merged · 1.00 · Run 18
2020 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 Journal of Chemical Theory and Computation
CV span
16514. Hait, D.; Head-Gordon, M. “Excited state orbital optimization via minimizing the square of the gradient:166General approach and application to singly and doubly excited states via density functional theory.” J.167Chem. Theory Comput. 16, 1699-1710. 2020.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | 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 | 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 | ||
| year cv | 2020 | 2020 | ||
| venue crossref | J. Chem. Theory Comput. | Journal of Chemical Theory and Computation | Journal of Chemical Theory and Computation | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.jctc.9b01127 | 10.1021/acs.jctc.9b01127 | ||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 209
- Scholar
- none
- DOI
- 10.1021/acs.jctc.9b01127
- OpenAlex
- W3005027753
Match decisions
- doi merged · 1.00 · Run 18
2020 Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States Physical Chemistry Chemical Physics
CV span
15317. Oosterbaan, K.J. White, A.F.; Hait, D.; Head-Gordon, M. “Generalized Single Excitation Configuration154Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of155Core-Excited States.”Phys. Chem. Chem. Phys. 22, 8182-8192. 2020.
Institution fields
- Peer reviewed
- yes
- First author
- Oosterbaan
- Co-authors
- Oosterbaan, K.J.; White, A.F.; Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States | Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited statesGeneralized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited StatesGeneralized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States | ||
| year cv | 2020 | 202020192019 | ||
| venue crossref | Phys. Chem. Chem. Phys. | Physical Chemistry Chemical PhysicsChemRxivChemRxiv | Physical Chemistry Chemical Physics | |
| kind cv | article | articleworking_paperworking_paper | ||
| DOI crossref | 10.1039/c9cp06592j | 10.1039/c9cp06592j10.26434/chemrxiv.11328347.v110.26434/chemrxiv.11328347 | ||
| preprint DOI openalex | 10.26434/chemrxiv.11328347.v110.26434/chemrxiv.11328347 | |||
| first author openalex | Oosterbaan | OosterbaanOosterbaanOosterbaan |
Also recorded as
- W4248322810 (DOI 10.26434/chemrxiv.11328347) · preprint · 2019
Citations
- OpenAlex
- 26
- Scholar
- none
- DOI
- 10.1039/c9cp06592j
- OpenAlex
- W3014385722
Match decisions
- doi merged · 1.00 · Run 18
2020 Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach The Journal of Physical Chemistry Letters
CV span
16913. Hait, D.; Head-Gordon, M. “Highly Accurate Prediction of Core Spectra of Molecules at Density Functional170Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach.” J.171Phys. Chem. Lett. 11, 775-786. 2020.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach | Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach | ||
| year cv | 2020 | 2020 | ||
| venue crossref | J. Phys. Chem. Lett. | The Journal of Physical Chemistry Letters | The Journal of Physical Chemistry Letters | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.jpclett.9b03661 | 10.1021/acs.jpclett.9b03661 | ||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 150
- Scholar
- none
- DOI
- 10.1021/acs.jpclett.9b03661
- OpenAlex
- W2999792520
Match decisions
- doi merged · 1.00 · Run 18
2020 Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method Journal of Chemical Theory and Computation
CV span
15716. Tubman, N.M.; Freeman, C.D.; Levine D.S.; Hait, D.; Head-Gordon, M.; Whaley, K.B. “Modern158Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling159CI Method.” J. Chem. Theory Comput. 16, 2139-2159. 2020.
Institution fields
- Peer reviewed
- yes
- First author
- Tubman
- Co-authors
- Tubman, N.M.; Freeman, C.D.; Levine, D.S.; Hait, D.; Head-Gordon, M.; Whaley, K.B.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method | Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method | ||
| year cv | 2020 | 2020 | ||
| venue crossref | J. Chem. Theory Comput. | Journal of Chemical Theory and Computation | Journal of Chemical Theory and Computation | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.jctc.8b00536 | 10.1021/acs.jctc.8b00536 | ||
| first author openalex | Tubman | Tubman |
Citations
- OpenAlex
- 209
- Scholar
- none
- DOI
- 10.1021/acs.jctc.8b00536
- OpenAlex
- W2810875616
Match decisions
- doi merged · 1.00 · Run 18
2020 The Ground State Electronic Energy of Benzene The Journal of Physical Chemistry Letters
CV span
14320. Eriksen, J.J. et al. “The Ground State Electronic Energy of Benzene.” J. Phys. Chem. Lett. 11, 8922-8929.1442020. (Publication reporting results of a blind test, D.H. led the Berkeley team).
Institution fields
- Peer reviewed
- yes
- First author
- Eriksen
- Co-authors
- Eriksen, J.J. et al.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | The Ground State Electronic Energy of Benzene | The Ground State Electronic Energy of Benzene | ||
| year cv | 2020 | 2020 | ||
| venue crossref | J. Phys. Chem. Lett. | The Journal of Physical Chemistry Letters | The Journal of Physical Chemistry Letters | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.jpclett.0c02621 | 10.1021/acs.jpclett.0c02621 | ||
| first author openalex | Eriksen | Eriksen |
Citations
- OpenAlex
- 154
- Scholar
- none
- DOI
- 10.1021/acs.jpclett.0c02621
- OpenAlex
- W3046922941
Match decisions
- doi merged · 1.00 · Run 18
2020 Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals Journal of Chemical Theory and Computation
CV span
14021. Rettig, A.∗; Hait, D.∗; Bertels, L.W.; Head-Gordon, M. “Third order Møller-Plesset theory made more141useful? The role of density functional theory orbitals” J. Chem. Theory Comput. 16, 7473-7489. 2020.
Institution fields
- Peer reviewed
- yes
- First author
- Rettig
- Co-authors
- Rettig, A.∗; Hait, D.∗; Bertels, L.W.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals | Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals | ||
| year cv | 2020 | 2020 | ||
| venue crossref | J. Chem. Theory Comput. | Journal of Chemical Theory and Computation | Journal of Chemical Theory and Computation | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.jctc.0c00986 | 10.1021/acs.jctc.0c00986 | ||
| first author openalex | Rettig | Rettig |
Citations
- OpenAlex
- 41
- Scholar
- none
- DOI
- 10.1021/acs.jctc.0c00986
- OpenAlex
- W3088247482
Match decisions
- doi merged · 1.00 · Run 18
2019 Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations Physical Chemistry Chemical Physics
CV span
17312. Hait, D.∗; Rettig, A.∗; Head-Gordon, M. “Beyond the Coulson-Fischer point: characterizing single174excitation CI and TDDFT for excited states in single bond dissociations” Phys. Chem. Chem. Phys.17521, 21761-21775. 2019. Selected as a PCCP HOT Article, and as Editor’s choice.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.∗; Rettig, A.∗; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations | Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations | ||
| year cv | 2019 | 2019 | ||
| venue crossref | Phys. Chem. Chem. Phys. | Physical Chemistry Chemical Physics | Physical Chemistry Chemical Physics | |
| kind cv | article | article | ||
| DOI crossref | 10.1039/c9cp04452c | 10.1039/c9cp04452c | ||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 35
- Scholar
- none
- DOI
- 10.1039/c9cp04452c
- OpenAlex
- W2974753336
Match decisions
- doi merged · 1.00 · Run 18
2019 Chemoenzymatic platform for synthesis of chiral organofluorines based on type II aldolases Angewandte Chemie International Edition
CV span
18110. Fang, J.; Hait, D.; Head-Gordon, M.; Chang, M.C.Y. “Chemoenzymatic platform for synthesis of chiral182organofluorines based on type II aldolases.” Angew. Chem. Int. Ed. 58, 11841-11845. 2019.
Institution fields
- Peer reviewed
- yes
- First author
- Fang
- Co-authors
- Fang, J.; Hait, D.; Head-Gordon, M.; Chang, M.C.Y.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Chemoenzymatic platform for synthesis of chiral organofluorines based on type II aldolases | Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II AldolasesChemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases | ||
| year cv | 2019 | 20192019 | ||
| venue crossref | Angew. Chem. Int. Ed. | Angewandte Chemie International EditionAngewandte Chemie | Angewandte Chemie International Edition | |
| kind cv | article | articlearticle | ||
| DOI crossref | 10.1002/anie.201906805 | 10.1002/anie.20190680510.1002/ange.201906805 | ||
| first author openalex | Fang | FangFang |
Also recorded as
- W4248061721 (DOI 10.1002/ange.201906805) · same title · 2019 Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases
Citations
- OpenAlex
- 49
- Scholar
- none
- DOI
- 10.1002/anie.201906805
- OpenAlex
- W2954151716
Match decisions
- gemini merged · 0.99 · Run 18 These records share the same title, authors, year, and DOI prefix for the Angewandte Chemie International Edition publication.
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
CV span
1849. Hait, D.∗; Rettig, A.∗; Head-Gordon, M. “Well-behaved versus ill-behaved density functionals for single185bond dissociation: Separating success from disaster functional by functional for stretched H2” J. Chem.186Phys. 150, 094115. 2019. Selected as Featured article.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.∗; Rettig, A.∗; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2 | Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2 | ||
| year cv | 2019 | 2019 | ||
| venue crossref | J. Chem. Phys. | The Journal of Chemical Physics | The Journal of Chemical Physics | |
| kind cv | article | article | ||
| DOI crossref | 10.1063/1.5080122 | 10.1063/1.5080122 | ||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 40
- Scholar
- none
- DOI
- 10.1063/1.5080122
- OpenAlex
- W2897418954
Match decisions
- doi merged · 1.00 · Run 18
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 compounds Journal of Chemical Theory and Computation
CV span
17711. Hait, D.; Tubman, N.M.; Levine, D.S.; Whaley, K.B.; Head-Gordon, M. “What levels of coupled cluster178theory are appropriate for transition metal systems? A study using near exact quantum chemical values for1793d transition metal binary compounds.” J. Chem. Theory Comput. 15, 5370-5385. 2019.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Tubman, N.M.; Levine, D.S.; Whaley, K.B.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | 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 | 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 CompoundsWhat 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.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.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. | ||
| year cv | 2019 | 2019201920192019 | ||
| venue crossref | J. Chem. Theory Comput. | Journal of Chemical Theory and ComputationChemRxivChemRxivChemRxiv | Journal of Chemical Theory and Computation | |
| kind cv | article | articleworking_paperworking_paperworking_paper | ||
| DOI crossref | 10.1021/acs.jctc.9b00674 | 10.1021/acs.jctc.9b0067410.26434/chemrxiv.9461441.v110.26434/chemrxiv.946144110.26434/chemrxiv.9461441.v2 | ||
| preprint DOI openalex | 10.26434/chemrxiv.9461441.v110.26434/chemrxiv.946144110.26434/chemrxiv.9461441.v2 | |||
| first author openalex | Hait | HaitHaitHaitHait |
Also recorded as
- W4246147584 (DOI 10.26434/chemrxiv.9461441) · preprint · 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 Compounds.
- W4255347714 (DOI 10.26434/chemrxiv.9461441.v2) · preprint · 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 Compounds.
Citations
- OpenAlex
- 73
- Scholar
- none
- OpenAlex with related records
- 90
- DOI
- 10.1021/acs.jctc.9b00674
- OpenAlex
- W2970855335
Match decisions
- doi merged · 1.00 · Run 18
2018 Bimolecular reaction dynamics in the phenyl-silane system: Exploring the prototype of a radical substitution mechanism The Journal of Physical Chemistry Letters
CV span
1917. Lucas, M.; Thomas, A.M.; Yang, T.; Kaiser, R.I.; Mebel, A.M.; Hait, D.; Head-Gordon, M.“Bimolecular192reaction dynamics in the phenyl-silane system: Exploring the prototype of a radical substitution193mechanism.” J. Phys. Chem. Lett. 9, 5135-5142. 2018.
Institution fields
- Peer reviewed
- yes
- First author
- Lucas
- Co-authors
- Lucas, M.; Thomas, A.M.; Yang, T.; Kaiser, R.I.; Mebel, A.M.; Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Bimolecular reaction dynamics in the phenyl-silane system: Exploring the prototype of a radical substitution mechanism | Bimolecular Reaction Dynamics in the Phenyl–Silane System: Exploring the Prototype of a Radical Substitution MechanismBimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution MechanismBimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism | ||
| year cv | 2018 | 201820182018 | ||
| venue crossref | J. Phys. Chem. Lett. | The Journal of Physical Chemistry LettersChemRxivChemRxiv | The Journal of Physical Chemistry Letters | |
| kind cv | article | articleworking_paperworking_paper | ||
| DOI crossref | 10.1021/acs.jpclett.8b02303 | 10.1021/acs.jpclett.8b0230310.26434/chemrxiv.6890807.v110.26434/chemrxiv.6890807 | ||
| preprint DOI openalex | 10.26434/chemrxiv.6890807.v110.26434/chemrxiv.6890807 | |||
| first author openalex | Lucas | LucasLucasLucas |
Also recorded as
- W4237118950 (DOI 10.26434/chemrxiv.6890807) · preprint · 2018 Bimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism
Citations
- OpenAlex
- 4
- Scholar
- none
- DOI
- 10.1021/acs.jpclett.8b02303
- OpenAlex
- W2888255614
Match decisions
- doi merged · 1.00 · Run 18
2018 Delocalization errors in density functional theory are essentially quadratic in fractional electron number The Journal of Physical Chemistry Letters
CV span
1888. Hait, D.; Head-Gordon, M. “Delocalization errors in density functional theory are essentially quadratic in189fractional electron number.” J. Phys. Chem. Lett., 9, 6280-6288. 2018.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Delocalization errors in density functional theory are essentially quadratic in fractional electron number | Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation NumberDelocalization errors in density functional theory are essentially quadratic | ||
| year cv | 2018 | 20182018 | ||
| venue crossref | J. Phys. Chem. Lett. | The Journal of Physical Chemistry LettersarXiv (Cornell University) | The Journal of Physical Chemistry Letters | |
| kind cv | article | articleworking_paper | ||
| DOI crossref | 10.1021/acs.jpclett.8b02417 | 10.1021/acs.jpclett.8b02417 | ||
| first author openalex | Hait | HaitHait |
Citations
- OpenAlex
- 133
- Scholar
- none
- DOI
- 10.1021/acs.jpclett.8b02417
- OpenAlex
- W2887445865
Match decisions
- doi merged · 1.00 · Run 18
2018 How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry Physical Chemistry Chemical Physics
CV span
1956. Hait, D.; Head-Gordon, M. “How accurate are static polarizability predictions from density functional196theory? An assessment over 132 species at equilibrium geometry.” Phys. Chem. Chem. Phys. 20,19719800-19810. 2018. Selected as a PCCP HOT Article.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry | How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometryHow Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium GeometryHow Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium GeometryHow Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry | ||
| year cv | 2018 | 2018201820182018 | ||
| venue crossref | Phys. Chem. Chem. Phys. | Physical Chemistry Chemical PhysicsChemRxivChemRxivChemRxiv | Physical Chemistry Chemical Physics | |
| kind cv | article | articleworking_paperworking_paperworking_paper | ||
| DOI crossref | 10.1039/c8cp03569e | 10.1039/c8cp03569e10.26434/chemrxiv.6449693.v110.26434/chemrxiv.644969310.26434/chemrxiv.6449693.v2 | ||
| preprint DOI openalex | 10.26434/chemrxiv.6449693.v110.26434/chemrxiv.644969310.26434/chemrxiv.6449693.v2 | |||
| first author openalex | Hait | HaitHaitHaitHait |
Also recorded as
- W4239630473 (DOI 10.26434/chemrxiv.6449693) · preprint · 2018 How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry
- W4256012260 (DOI 10.26434/chemrxiv.6449693.v2) · preprint · 2018 How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry
Citations
- OpenAlex
- 146
- Scholar
- none
- DOI
- 10.1039/c8cp03569e
- OpenAlex
- W2884098437
Match decisions
- doi merged · 1.00 · Run 18
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
CV span
2044. Hait, D.; Head-Gordon, M. “How accurate is density functional theory at predicting dipole moments? An205assessment using a new database of 200 benchmark values.” J. Chem. Theory Comput. 14, 1969-1981.2062018.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values | How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values | ||
| year cv | 2018 | 2018 | ||
| venue crossref | J. Chem. Theory Comput. | Journal of Chemical Theory and Computation | Journal of Chemical Theory and Computation | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.jctc.7b01252 | 10.1021/acs.jctc.7b01252 | ||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 306
- Scholar
- none
- DOI
- 10.1021/acs.jctc.7b01252
- OpenAlex
- W2755159604
Match decisions
- doi merged · 1.00 · Run 18
2018 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 The Journal of Chemical Physics
CV span
1995. Hait, D.; Head-Gordon, M. “xDH double hybrid functionals can be qualitatively incorrect for non-200equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3201202and XYGJ-OS.” J. Chem. Phys. 148, 171102. 2018. Selected as Editor’s Pick.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Head-Gordon, M.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | 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 | Communication: 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 | ||
| year cv | 2018 | 2018 | ||
| venue crossref | J. Chem. Phys. | eScholarship (California Digital Library) | The Journal of Chemical Physics | |
| kind cv | article | article | ||
| DOI crossref | 10.1063/1.5031027 | |||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 21
- Scholar
- none
- DOI
- 10.1063/1.5031027
- OpenAlex
- W3100806918
Match decisions
- fingerprint merged · 1.00 · Run 18
2017 A hybrid memory kernel approach for condensed phase non-adiabatic dynamics The Journal of Chemical Physics
CV span
2083. Hait, D.; Mavros, M.; Van Voorhis, T. “A hybrid memory kernel approach for condensed phase non-209adiabatic dynamics.” J. Chem. Phys. 147, 014108. 2017.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Mavros, M.; Van Voorhis, T.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | A hybrid memory kernel approach for condensed phase non-adiabatic dynamics | A hybrid memory kernel approach for condensed phase non-adiabatic dynamics | ||
| year cv | 2017 | 2017 | ||
| venue crossref | J. Chem. Phys. | DSpace@MIT (Massachusetts Institute of Technology) | The Journal of Chemical Physics | |
| kind cv | article | working_paper | ||
| DOI crossref | 10.1063/1.4990739 | |||
| first author cv | Hait | Hait |
Citations
- OpenAlex
- 6
- Scholar
- none
- DOI
- 10.1063/1.4990739
- OpenAlex
- W3105329748
Match decisions
- preprint merged · 1.00 · Run 18
2016 Condensed phase electron transfer beyond the Condon approximation The Journal of Chemical Physics
CV span
2112. Mavros, M.; Hait, D.; Van Voorhis, T. “Condensed phase electron transfer beyond the Condon212approximation.” J. Chem. Phys. 145, 214105. 2016.
Institution fields
- Peer reviewed
- yes
- First author
- Mavros
- Co-authors
- Mavros, M.; Hait, D.; Van Voorhis, T.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Condensed phase electron transfer beyond the Condon approximation | Condensed phase electron transfer beyond the Condon approximation | ||
| year cv | 2016 | 2016 | ||
| venue crossref | J. Chem. Phys. | The Journal of Chemical Physics | The Journal of Chemical Physics | |
| kind cv | article | article | ||
| DOI crossref | 10.1063/1.4971166 | 10.1063/1.4971166 | ||
| first author openalex | Mavros | Mavros |
Citations
- OpenAlex
- 16
- Scholar
- none
- DOI
- 10.1063/1.4971166
- OpenAlex
- W2560135402
Match decisions
- doi merged · 1.00 · Run 18
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
CV span
2141. Hait, D.; Zhu, T.; McMahon, D. P.; Van Voorhis, T. “Prediction of excited state energies and singlet-215triplet gaps of charge-transfer states using a Restricted Open-Shell Kohn-Sham approach.” J. Chem. Theory216Comput. 12, 3353-3359. 2016.
Institution fields
- Peer reviewed
- yes
- First author
- Hait
- Co-authors
- Hait, D.; Zhu, T.; McMahon, D. P.; Van Voorhis, T.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Prediction of excited state energies and singlet-triplet gaps of charge-transfer states using a Restricted Open-Shell Kohn-Sham approach | Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach | ||
| year cv | 2016 | 2016 | ||
| venue crossref | J. Chem. Theory Comput. | Journal of Chemical Theory and Computation | Journal of Chemical Theory and Computation | |
| kind cv | article | article | ||
| DOI crossref | 10.1021/acs.jctc.6b00426 | 10.1021/acs.jctc.6b00426 | ||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 111
- Scholar
- 126
- DOI
- 10.1021/acs.jctc.6b00426
- OpenAlex
- W2415129388
Match decisions
- doi merged · 1.00 · Run 18
In progress
2 items in progress, under review, forthcoming or a working paper · not counted as publications
2025 Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces Journal of Chemical Theory and Computation
CV span
3948. Hait, D.; Estrada Pab´on, J.D., St¨ohr, M., Mart´ınez, T.J. “Locating Ab Initio Transition States via40Approximate Geodesics on Machine Learned Potential Energy Surfaces.” arXiv:2507.17968 2025.
Institution fields
- Peer reviewed
- no
- First author
- Hait
- Co-authors
- Hait, D.; Estrada Pab´on, J.D.; St¨ohr, M.; Mart´ınez, T.J.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar | CrossRef |
|---|---|---|---|---|
| title cv | Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces | Locating Ab Initio Transition States via Geodesic Construction on Machine-Learned Potential Energy Surfaces | ||
| year crossref | 2025 | 2025 | ||
| venue crossref | arXiv:2507.17968 | Journal of Chemical Theory and Computation | Journal of Chemical Theory and Computation | |
| kind cv | working_paper | article | ||
| DOI crossref | 10.1021/acs.jctc.5c01221 | 10.1021/acs.jctc.5c01221 | ||
| first author openalex | Hait | Hait |
Citations
- OpenAlex
- 2
- Scholar
- none
- DOI
- 10.1021/acs.jctc.5c01221
- OpenAlex
- W4415927741
Match decisions
- doi merged · 1.00 · Run 18
2024 Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations arXiv:2410.22278
CV span
4247. Wang, Y∗; Hait, D.∗; Unzueta, P.A.; Zhang, J.H.; Mart´ınez, T.J. “Fast and Scalable GPU-Accelerated43Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density44Functional Theory Calculations.” arXiv:2410.22278 2024.
Institution fields
- Peer reviewed
- no
- First author
- Wang
- Co-authors
- Wang, Y∗; Hait, D.∗; Unzueta, P.A.; Zhang, J.H.; Mart´ınez, T.J.
- Subfield
- other
- Method
- none
- Invited
- none
- Publisher
- none
- Reprint or translation
- none
Fields by source
| Field | CV | OpenAlex | Scholar |
|---|---|---|---|
| title cv | Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations | Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations | |
| year cv | 2024 | 2024 | |
| venue cv | arXiv:2410.22278 | arXiv (Cornell University) | |
| kind cv | working_paper | working_paper | |
| DOI openalex | 10.48550/arxiv.2410.22278 | ||
| preprint DOI | 10.48550/arxiv.2410.22278 | ||
| first author cv | Wang | Wang |
Citations
- OpenAlex
- 1
- Scholar
- none
- DOI
- 10.48550/arxiv.2410.22278
- OpenAlex
- W4404341787
Match decisions
- preprint merged · 1.00 · Run 18
Positions
3 from the CV · current position answer
| Title | Organization | Years | Rank | Source | Lines |
|---|---|---|---|---|---|
| Assistant Professor current | Department of Chemistry, Columbia University | 2025– | Assistant | CV | 1, 3, 4 |
| Associate Research Scientist current | Initiative for Computational Catalysis, Flatiron Institute | 2025– | Research | CV | 1, 6, 7 |
| Stanford Science Fellow | Stanford University | 2022–2025 | Postdoc | CV | 11 |
| Assistant Professor | Assistant | CV current position | 3 |
Entries needing review
0
Nothing to review.
Entries dropped by a reviewer
0
No dropped entries.