Excited state dynamics: Unravelling photochemical mechanisms with computational methods

CCMMP Seminars
Dr Rachel Crespo-Otero
March 21st, 2017 at 14:00
GO Jones Room 610

 Tully’s Surface hopping (SH) method has become very popular for the study of non-adiabatic dynamics in the excited states.1 In this talk, I will showcase several applications of SH in the area of photochemistry considering two mechanisms in the excited states: photo-dissociation and proton transfer.2-4 Practical aspects of these simulations and their implementations in the Newton-X platform5 will be discussed with particular focus on the appropriate selection of  the electronic structure method.



1. J. C. Tully, J. Chem. Phys., 1990, 93, 1061.

2. R. Crespo-Otero, N. Kungwan and M. Barbatti, Chem. Sci., 2015, 6, 5762–5767.

3. R. Crespo-Otero, A. Mardykov, E. Sanchez-Garcia, W. Sander and M. Barbatti, Phys. Chem. Chem. Phys., 2014, 16, 18877.

4. M. Dommett, R. Crespo-Otero, Phys. Chem. Chem. Phys., 2017, 19, 2409. 

5. M. Barbatti, G. Granucci, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, M. Persico and H. Lischka, NEWTON-X: a package for Newtonian dynamics close to the crossing seam, 2013, http://www.newtonx.org.

6.  M. Barbatti, M.; Crespo-Otero, R.; Top. Curr. Chem. 2016, 368, 415.

Dr Crespo-Otero is a newly appointed lecturer in Theoretical/Computational Organic Chemistry at the School of Biological and Chemical Sciences