Srinivasan Iyengar
Indiana University, IN·Chemistry
Many chemical problems in energy, the environment and biology need a quantum-mechanical description of both electrons and atomic nuclei. Such calculations quickly become impossible, because the computing cost grows exponentially as molecules get bigger.
- Fields
Chemistry
Physics
Computer Science
- Topics
ab initio molecular dynamics
quantum chemistry
electronic structure
- Grants
- 1 known grant, through May 2027
What they work on
- Implement the graph-theory-based fragmentation method asynchronously on hybrid quantum/classical hardware, sending the steepest-scaling calculations to quantum processors and the molecular decomposition to classical computers.
- Simulate hydrogen-transfer reactions of isoprene-based hydroxy-peroxy radicals on the surface of water using ab initio molecular dynamics, to understand reactions thought to control atmospheric hydroxyl radical levels.
- Build multi-dimensional potential energy surfaces for hydrogen-transfer reactions with the graph-theoretic approach, to measure quantum nuclear effects such as the wave-like behavior of protons.
More about the research
A key culprit is electron correlation, the way electrons influence one another, which matters in every chemical process but makes accurate calculations very expensive. This project develops methods to cut that cost so that accurate simulations of reacting molecules become practical.
Why it matters
Cheaper, accurate quantum simulations could help researchers study reactions that matter for atmospheric chemistry, enzymes and materials, including hydrogen transfer in polymer electrolyte fuel cells. Better models of radical reactions on water surfaces may improve understanding of how the atmosphere controls hydroxyl radicals. The methods are also built to run on emerging hybrid quantum/classical computers.
Known grants
From NIH and NSF research grants. Labs often have other funding we can't see.
Closest labs
Peng Liu
University of Pittsburgh, PA·Chemistry
Identify the rate- and selectivity-determining transition states of metal-catalyzed alkene functionalization reactions, using density functional theory and ab initio molecular dynamics simulations.
Jose Mendoza-Cortes
Michigan State University, MI·Chemistry
Determine whether oxygen–oxygen bonds form by nucleophilic attack or radical coupling in a manganese cubane with a dangling Mn(V)=O unit, combining kinetics, isotope labeling, EPR, X-ray spectroscopy and quantum-chemical calculations.
Evangelos Miliordos
Auburn University, AL·Chemistry
Model solvated electron precursors joined by molecular bridges (linked-SEPEs) using high-level multi-reference and density functional calculations to reveal how their diffuse electrons behave.
The school
Indiana University: 21 labs on PI Pages, $897M a year on research, 438 research doctorates a year.
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