| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 837 | 2021 |
| Standard grids for high‐precision integration of modern density functionals: SG‐2 and SG‐3 S Dasgupta, JM Herbert Journal of computational chemistry 38 (12), 869-882, 2017 | 109 | 2017 |
| Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism S Dasgupta, E Lambros, JP Perdew, F Paesani Nature communications 12 (1), 6359, 2021 | 82 | 2021 |
| General many-body framework for data-driven potentials with arbitrary quantum mechanical accuracy: Water as a case study E Lambros, S Dasgupta, E Palos, S Swee, J Hu, F Paesani Journal of Chemical Theory and Computation 17 (9), 5635-5650, 2021 | 45 | 2021 |
| How good is the density-corrected SCAN functional for neutral and ionic aqueous systems, and what is so right about the Hartree–Fock density? S Dasgupta, C Shahi, P Bhetwal, JP Perdew, F Paesani Journal of Chemical Theory and Computation 18 (8), 4745-4761, 2022 | 40 | 2022 |
| Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron S Dasgupta, B Rana, JM Herbert The Journal of Physical Chemistry B 123 (38), 8074-8085, 2019 | 33 | 2019 |
| Assessing the interplay between functional-driven and density-driven errors in DFT models of water E Palos, E Lambros, S Swee, J Hu, S Dasgupta, F Paesani Journal of Chemical Theory and Computation 18 (6), 3410-3426, 2022 | 30 | 2022 |
| Using atomic confining potentials for geometry optimization and vibrational frequency calculations in quantum-chemical models of enzyme active sites S Dasgupta, JM Herbert The Journal of Physical Chemistry B 124 (7), 1137-1147, 2020 | 20 | 2020 |
| Data-driven many-body potentials from density functional theory for aqueous phase chemistry E Palos, S Dasgupta, E Lambros, F Paesani Chemical Physics Reviews 4 (1), 2023 | 15 | 2023 |
| Density functional theory of water with the machine-learned DM21 functional E Palos, E Lambros, S Dasgupta, F Paesani The Journal of Chemical Physics 156 (16), 2022 | 15 | 2022 |
| Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals S Dasgupta, E Palos, Y Pan, F Paesani Journal of Chemical Theory and Computation 20 (1), 49-67, 2023 | 5 | 2023 |
| Excited State Rotational Freedom Impacts Viscosity Sensitivity in Arylcyanoamide Fluorescent Molecular Rotor Dyes RS Ehrlich, S Dasgupta, RE Jessup, KL Teppang, AL Shiao, KY Jeoung, ... The Journal of Physical Chemistry B 128 (16), 3946-3952, 2024 | 3 | 2024 |
| Ab Initio Approach to Femtosecond Stimulated Raman Spectroscopy: Investigating Vibrational Modes Probed in Excited-State Relaxation of Quaterthiophenes S Dasgupta, JM Herbert The Journal of Physical Chemistry A 124 (31), 6356-6362, 2020 | 3 | 2020 |
| Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites PE Bowling, S Dasgupta, JM Herbert Journal of Chemical Information and Modeling 64 (9), 3912-3922, 2024 | 2 | 2024 |
| Nuclear Quantum Effects and the Grotthuss Mechanism Dictate the pH of Liquid Water S Dasgupta, G Cassone, F Paesani | 1 | 2024 |
| Elevating Density Functional Theory Towards Chemical Accuracy for Condensed Phase Simulations through Machine Learning and Many-Body Techniques S Dasgupta 2024 AIChE Annual Meeting, 2024 | | 2024 |
| Density corrected SCAN functional in water clusters P Bhetwal, S Dasgupta, C Shahi, J Perdew, F Paesani APS March Meeting Abstracts 2023, N17. 004, 2023 | | 2023 |
| Density-Corrected SCAN Meta-GGA J Perdew, F Paesani, S Dasgupta, E Lambros APS March Meeting Abstracts 2022, F01. 001, 2022 | | 2022 |
| Ab-Initio Implementation of Ground and Excited State Resonance Raman Spectroscopy: Application to Condensed Phase and Progress Towards Biomolecules S Dasgupta The Ohio State University, 2020 | | 2020 |
| Ab Initio calculations of the resonance Raman spectrum of the hydrated electron S Dasgupta, M Coons, J Herbert ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
Francesco PaesaniUniversity of California, San DiegoVerified email at ucsd.edu
