Department News
Arkajit Mandal Wins ACS COMP Award
May 28, 2021
Congratulations to Arkajit Mandal, graduate student in the Huo Group, on being awarded an ! He will receive funding to attend the Fall 2021 Atlanta ACS National Meeting and present his work, "On-the-fly Quantum Dynamics Simulation with Quasi-Diabatic Propagation Scheme".
The CCG Excellence Awards were created to stimulate graduate student participation in ACS COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are graduate students in good standing who present work within the COMP program. Winners receive a copy of CCG's MOE (Molecular Operating Environment) software, funding for travel expenses, and are also honored during a ceremony at the meeting.
With Prof. Huo, Arkajit has developed the Quasi-Diabatic (QD) propagation scheme that allows combining any diabatic quantum dynamics methods with any adiabatic electronic structure output (requiring no diabatization) for quantum dynamics simulations of molecules and light-matter hybrid systems. Using this new theoretical tool, Arkajit and his co-worker at the Huo Group performed on-the-fly simulations to investigate new chemical reactivities that are enabled by the quantum mechanical interplay of electron, proton and photon. These simulations provide crucial mechanistic insights in proton-coupled electron transfer reactions as well as in the new emerging field of Polariton Chemistry where new reactivities are achieved by coupling molecular systems to quantized radiation.
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