Department News

Arkajit Mandal Wins ACS COMP Award

May 28, 2021

mandal_a.jpgCongratulations to Arkajit Mandal, graduate student in the Huo Group, on being awarded an ACS (COMP) Chemical Computing Group (CCG) Excellence Award for Graduate Students!  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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