Dr. Amber Jain

    Assistant Professor

    Department of Chemistry

    Indian Institute of Technology Bombay

    Powai, Mumbai 400076


    Ph:   022-2576 7xxx     

    Fax: 022 -2576 7152

    Email: amberj[at]chem.iitb.ac.in

    Group Webpage

Academic Background

Postdoctoral Fellow: University of Pennsylvania (USA) (2015-2018)

PhD. : University of Wisconsin, Madison (USA) (2009-2014)

Integrated Masters: Indian Institute of Technology, Kanpur (India) (2004-2009)

Professional Experience

Assistant Professor, IIT Bombay (March 2018 - )


Research Interests


I am interested in developing and applying theoretical methods to simulate chemical dynamics. The dynamical interplay of entangled protons and electrons lies particularly close to my heart. Specifically, I am interested in:

1) Proton tunneling: Developing methods that can incorporate nuclear tunneling on the fly in simulations, and the application of such methods to proton tunneling through thin membranes.
2) Catalysis: Developing methods that can include the effects of metallic electrons on chemical reactions with the goal to simulate catalytic reactions.

Representative Publications:

  • Jain, Amber, and Joseph E. Subotnik. "Vibrational Energy Relaxation: A Benchmark for Mixed Quantum'Classical Methods." The Journal of Physical Chemistry A (2017).

  • Jain, Amber, Ethan Alguire, and Joseph E. Subotnik. "An efficient, augmented surface hopping algorithm that includes decoherence for use in large-scale simulations." Journal of chemical theory and computation 12.11 (2016): 5256-5268.

  • Jain, Amber, and Joseph E. Subotnik. "Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance." The Journal of Chemical Physics 143.13 (2015): 134107.

  • Jain, Amber, and Joseph E. Subotnik. "Does Nonadiabatic Transition State Theory Make Sense Without Decoherence?." The journal of physical chemistry letters 6.23 (2015): 4809-4814.

  • Jain, Amber, and Edwin L. Sibert III. "Tunneling splittings in formic acid dimer: An adiabatic approximation to the Herring formula." The Journal of chemical physics 142.8 (2015): 084115.