Biswajit Santra

Schrodinger (United States) — United States

Materials Science · Physical Sciences

20h-index3.2kcitations129works4.42yr avg
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Research Topics

Crystallization and Solubility Studies(67), X-ray Diffraction in Crystallography(64), Spectroscopy and Quantum Chemical Studies(27), Advanced Chemical Physics Studies(22), Quantum, superfluid, helium dynamics(20)

Publications129 total

Efficient Long-Range Machine Learning Force Fields for Liquid and Materials Properties
ArXiv.org·2025· 2 citedOpen Access
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Nature Communications·2025· 16 citedOpen Access
A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies
2025· 1 citedOpen Access
A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies
2024· 1 citedOpen Access
A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies
2024· 2 citedOpen Access
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based <i>Ab Initio</i> Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles
Journal of Chemical Theory and Computation·2021· 21 citedOpen Access
Perdew-Zunger Self-Interaction Correction in Ion-Water Clusters
Bulletin of the American Physical Society·2021
Scaling down the Perdew-Zunger self-interaction correction to the first three rungs of the ladder of density functional approximations
Bulletin of the American Physical Society·2021
Dissociation limit and the scaled-down self-interaction correction
Bulletin of the American Physical Society·2021
Enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction
Bulletin of the American Physical Society·2021· 1 cited
Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional
Physical review. B./Physical review. B·2020· 48 citedOpen Access
Isotope effects on molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on SCAN functional
arXiv (Cornell University)·2020· 4 citedOpen Access
The Fermi–Löwdin self-interaction correction for ionization energies of organic molecules
The Journal of Chemical Physics·2020Open Access
Isotope effects in x-ray absorption spectra of liquid water
Physical review. B./Physical review. B·2020· 8 citedOpen Access
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
The Journal of Chemical Physics·2020Open Access
The Fermi-L\\"owdin self-interaction correction for ionization energies\n of organic molecules
arXiv (Cornell University)·2020Open Access
Simple hydrogenic estimates for the exchange and correlation energies of\n atoms and atomic ions, with implications for density functional theory
arXiv (Cornell University)·2020Open Access
Self-interaction error overbinds water clusters but cancels in structural energy differences
Proceedings of the National Academy of Sciences·2020· 95 citedOpen Access
CCDC 1892144: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
CCDC 1892139: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
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Frequent Co-authors

Roberto Car(13), Xifan Wu(13), Robert A. DiStasio(11), John P. Perdew(9), Mohan Chen(8), Debdeep Mandal(8), Vadapalli Chandrasekhar(8), Anukul Jana(8), Hsin-Yu Ko(7), Angelos Michaelides(7), Matthias Scheffler(7), Ramakirushnan Suriya Narayanan(7), Carola Schulzke(7), Michael L. Klein(5), Kamal Wagle(5), Leif D. Jacobson(5), Robert Abel(5), Richard A. Friesner(5), Pankaj Kalita(5), Nicolas Chrysochos(5)