Biswajit Santra

6PUBLICATIONS
21CO-AUTHORS
EcohydrologyTheoretical quantum chemistryStatistical mechanics in chemistryContaminant hydrologyIntegrable systems (classical and quantum)
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Publications (6)

|May 27, 2026
Understanding the density maximum of water with machine-learned potentials.

|Nov 15, 2021
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.

Hsin-Yu Ko, Biswajit Santra, Robert A DiStasio

|May 13, 2020
Self-interaction error overbinds water clusters but cancels in structural energy differences.

Kamal Sharkas, Kamal Wagle, Biswajit Santra

|Feb 12, 2020
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based <i>Ab Initio</i> Molecular Dynamics. 1. Theory, Algorithm, and Performance.

Hsin-Yu Ko, Junteng Jia, Biswajit Santra

|Mar 14, 2018
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer.

Mohan Chen, Lixin Zheng, Biswajit Santra

|Oct 25, 2017
Advanced capabilities for materials modelling with Quantum ESPRESSO.

P Giannozzi, O Andreussi, T Brumme

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Frequent Collaborators

4 joint publications

Hsin-Yu Ko

3 joint publications

Robert A DiStasio

2 joint publications

Mohan Chen

2 joint publications

Xifan Wu