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Nature Communications|November 5, 2021
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalismSaswata Dasgupta, Eleftherios Lambros, John P Perdew, et al.Journal of Chemical Theory and Computation|July 5, 2022
How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree-Fock Density?Saswata Dasgupta, Chandra Shahi, Pradeep Bhetwal, et al.Journal of Chemical Theory and Computation|August 9, 2021
General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case StudyEleftherios Lambros, Saswata Dasgupta, Etienne Palos, et al.Journal of Chemical Theory and Computation|May 4, 2022
Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of WaterEtienne Palos, Eleftherios Lambros, Steven Swee, et al.The Journal of Physical Chemistry. B|April 16, 2024
Excited State Rotational Freedom Impacts Viscosity Sensitivity in Arylcyanoamide Fluorescent Molecular Rotor DyesRachel S Ehrlich, Saswata Dasgupta, R Erin Jessup, et al.The Journal of Chemical Physics|September 2, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageEvgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, et al.Pageof 2