Leticia González is a full professor of Theoretical/Computational Chemistry and Scientific Computing at the Institute of Theoretical Chemistry at the University of Vienna. She is renowned for her research on electronic excited states, including the development of nonadiabatic molecular dynamical methods (the SHARC package). She and her group perform high-level quantum chemistry calculations, both with ab initio wavefunction theory and DFT, carry out dynamics simulations, including classical molecular dynamics, nonadiabatic dynamics and multiscale methods, and apply machine learning to accelerate some of these processes. The interface of all fields is leveraged to predict molecular structures with desired properties and gain a mechanistic understanding of chemical processes, in molecules, biological systems and materials.
Theoretical Chemistry and Scientific Computing
Leticia González
Team in MECS
Open position
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