 | Dr. Diksha Pandey University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria diksha.diksha@univie.ac.at +43 1 4277 52746 ORCID: 0000-0001-8450-9602 |
| Focus Area |
| My research interest lies in understanding the fundamentals of photochemical processes. Currently, under the Horizon Europe MSCA Postdoctoral Fellowship, I am focused on developing NEO-SHARC—a hybrid computational framework for multidimensional excited-state nonadiabatic dynamics that treats light nuclei quantum mechanically. Conventional surface hopping approaches cannot capture the quantum behaviour of light nuclei, like protons. By combining the nuclear-electronic orbital (NEO) approach with SHARC, my work aims to enable time-resolved simulations in which selected light nuclei (such as protons) are described quantum mechanically alongside the electrons. Previously, during my PhD, I investigated ultrafast dynamics and nonadiabatic events of photoinduced proton transfer in ESIPT chromophores. |
| Awards & Prizes |
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| News |
| Publications |
Spin–orbit-coupling-guided State Selection for Complete Active Space Second-order Perturbation Theory Calculations of Eu3+ Energy Levels (submitted), (2026) D. Vörös, R. K. Jingar, D. Pandey, S. Mai |