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The fundamental laws necessary for the mathematical treatment of a large part of physics and the whole of chemistry are thus completely known, and the difficulty lies only in the fact that application of these laws leads to equations that are too complex to be solved. 

Paul A. M. Dirac

So let’s see what we can do about it!

Federica Agostini is assistant professor of theoretical chemistry at the Institut de Chimie Physique of the University Paris-Saclay in France since 2016.

A big thank you to the Division de Chimie Physique de la Société Chimique de France for having me awarded with the 2022 Young Researcher Prize!

Check out the Theme Issue Chemistry without the Born–Oppenheimer approximation of the Philosophical Transaction A edited by Federica Agostini and Basile Curchod!


Click on the images to access the papers

J. Chem. Phys. 2015, 142, 064117
WIREs Comput. Mol. Sci. 2019, 9, e1417
Eur. Phys. J. B 2021, 94179

J. Phys. Chem. A 2022, 126, 1263
J. Phys. Chem. Lett. 2017, 8, 3048−3055
J. Phys. Chem. Lett. 2017, 8, 831-837
Eur. Phys. J. B, 2018, 91, 141

What’s new?

A photochemical reaction in different theoretical representations

The Journal of Physical Chemistry A 2022

Work supported by the ANR Q-DeLight project and by CNRS International Emerging Action

Nonadiabatic dynamics with coupled trajectories

Journal of Chemical Theory and Computation 2021

Work supported by the ANR Q-DeLight project and by the Investissements d’Avenir program

Floquet-driven nonadiabatic dynamics

The Journal of Chemical Physics 2021

Special Topic on Quantum Dynamics on ab initio Potentials

Relaxation dynamics through a conical intersection

The Journal of Chemical Physics 2021

Special Collection in Honor of Women in Chemical Physics and Physical Chemistry