Dr. Amber Jain
Department of Chemistry
Indian Institute of Technology Bombay
Powai, Mumbai 400076
Ph: 022-2576 7xxx
Fax: 022 -2576 7152
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)
Assistant Professor, IIT Bombay (March 2018 - )
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.
- 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
- 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.