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


  1. B. Santra, R. DiStasio, F. Martelli, R. Car, "Local structure analysis in ab initio liquid water", Mol. Phys. 113, 2829 (2015)

  2. A. Bankura, B. Santra, R. Di Stasio, C. Swartz, M. Klein, X. Wu, "Systematic study of chloride ion solvation in water using van der Waals inclusive", Mol. Phys. 113, 2842 (2015)

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