Biswajit Santra

Research Physicist

Telephone: 609-258-9371

Website: Homepage

Research Interests

  • Condensed matter physics, theoretical/computational chemistry
  • Computer simulations of molecules, solids, liquids, and their interfaces using ab initio electronic structure methods
  • Method development for accurate and efficient ab initio simulations
  • Classical and path integral molecular dynamics
  • Application to a variety of nanomaterials


Local structure analysis in ab initio liquid water
Authors: B. Santra, R. A. DiStasio Jr., F. Martelli, and R. Car
Journal : Mol. Phys. 113, 2829 (2015); Special issue in honour of Jean-Pierre Hansen (link)

Systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
Authors: A. Bankura, B. Santra, R. A. DiStasio Jr., C. W. Swartz, M. L. Klein, and X. Wu
Journal : Mol. Phys. 113, 2842 (2015); Special issue in honour of Jean-Pierre Hansen (link)

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
Authors: R. A. DiStasio Jr., B. Santra, Z. Li, X. Wu, and R. Car
Journal : J. Chem. Phys. 141, 084502 (2014) (link)