Department of Chemistry | IU Quantum Science
Theoretical and Computational Chemistry and Chemical Physics
Theoretical Chemistry and Chemical Physics
We develop new theoretical methods and implement these into efficient computational algorithms to solve problems in biophysical chemistry, atmospheric chemistry, and nano-material science. Our research lies on the interface of chemistry, computational physics, and applied mathematics.
Some of the topics we are currently working on are listed below, with more details in the relevant links and publications listed therein. Please also look at our Youtube channel, where the current projects are discussed by group members.
Study of rare events: hydrogen transfer reactions in biological enzymes and atmospheric systems
Chemical reactions are, statistically speaking, rare events. To address this challenge, we have developed a Caldeira-Leggett system-bath Hamiltonian that is then propagated to provide a formalism of ab initio molecular dynamics method that allows the efficient sampling of rare events. We apply this approach to the study of the hydrogen transfer problems in enzymes and in atmospheric systems.
Quantum nuclear dynamics with tensor networks
Quantum dynamics is exponentially hard. New methods are being developed to make these calculations efficient and perform state of the art computations to facilitate the study of large complex phenomena in biological and atmospheric processes.
Non-equilibrium, open system dynamics and electron transport
Electron transport through donor-bridge acceptor systems plays an important role in many materials and biological problems. Specifically, in molecular electronics, the interface coupling between the electron donor molecules and bridge molecule, convert the system into an open non-equilibrium problem.
We develop new approaches to treat these problems. Critical hallmarks of the methods we have developed (a) these include the rigorous treatment of opensystem boundary conditions using offsetting absorbing and emitting boundary conditions, (b) nuclear and non-equilibrium electronic dynamics is constructed in the presence of external fields.
Vibrational spectroscopy and energy redistribution in hydrogen bonded systems
Fundamental studies on hydrogen bonded clusters and atmospheric reactions allow deduction of energy redistribution pathways and associated temperature dependences. These (a) demonstrate connections between different experimental techniques, and (b) provide atmospheric reactions rates including nonstatistical behavior. The computational approaches involve a time-dependent spectroscopic analysis, constructed from dynamical treatment of electrons and nuclei.
