19 results on '"Dasgupta, Saswata"'
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2. Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals
3. Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals
4. Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry
5. Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry
6. How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree–Fock Density?
7. Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water
8. How Good is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What is so Right about the Hartree-Fock Density?
9. Density Functional Theory of Water with the Machine-Learned DM21 Functional
10. Assessing the Interplay Between Functional-Driven and Density-Driven Errors in DFT Models of Water
11. Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism
12. General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study
13. Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism
14. Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism
15. General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study
16. General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study
17. Ab Initio Approach to Femtosecond Stimulated Raman Spectroscopy: Investigating Vibrational Modes Probed in Excited-State Relaxation of Quaterthiophenes
18. Using Atomic Confining Potentials for Geometry Optimization and Vibrational Frequency Calculations in Quantum-Chemical Models of Enzyme Active Sites
19. Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron
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