News

19/05/2017  pH-dependent absorption spectrum of a protein: a minimal electrostatic model of Anabaena Sensory Rhodopsin
M. Stenrup, E. Pieri, V. Ledentu and N. Ferré published an article on the development of a minimal electrostatic model containing a few fitted parameters and aimed at analyzing the pH-dependent absorption spectrum of Anabaena Sensory Rhodopsin in PCCP (DOI: 10.1039/C7CP00991G).
18/01/2017  Computation of the isotropic hyperfine coupling constant: efficiency and insights from a new approach based on wave function theory
N. Ferré published an article on improved wave-function-based calculations of hyperfine coupling constants, in collaboration with C. Angeli and E. Giner (Università di Ferrara) in J. Chem. Theory Comput. (DOI: 10.1021/acs.jctc.6b00827).
21/09/2016  Final program for the ESBS2016 workshop online
The final program for the ESBS2016 workshop is now online. You can find it here.
19/09/2016  An effective procedure for analyzing molecular vibrations in terms of local fragment modes
M. Huix-Rotllant and N. Ferré published an article on fragment local oscillators in J. Chem. Theory Comput. (DOI:  10.1021/acs.jctc.6b00514).
15/09/2016  Steady and time-resolved photoelectron spectra
M. Barbatti has published an article on photoelectron spectrum simulations in J. Chem. Theory Comput. (DOI:  10.1021/acs.jctc.6b00704). More information here.
04/08/2016  Insights on the Auxochromic Properties of Guanidinium Group
M. Barbatti has published an article on the auxochromic properties of guanadinium group in J. Phys. Chem. A (DOI:  10.1021/acs.jpca.6b05180). More information here.
29/08/2016  Group seminars
We start again our twice-weekly group seminars, start next Thursday 08/09/2016. Please check here for the list of seminars and abstracts.
29/08/2016  Visiting scholar
Ms. Clàudia Climent, from the Institute of Theoretical and Computational Chemistry of the University of Barcelona will stay with us for three months. She will work on semi-classical surface hopping dynamics with Pr. Mario Barbatti. Welcome!
04/08/2016  Photophysics of Thiothymines
S. Bai and M. Barbatti have published an article on the photophysics of Thiothymines in J. Phys. Chem. A (DOI:  10.1021/acs.jpca.6b05110). More information here.
20/07/2016  Two ANR projects granted to the group!
Nicolas Ferré obtained an ANR-PRC grant for his project BIOLUM and Miquel Huix-Rotllant obtained an ANR-JCJC grant for his project BIOMAGNET. Congratulations! New openings for these projects will be announced soon here.

For older news see here.

Group photo 2016 ICR, UMR 7273
Case 521
Av. Esc. Normandie Niemen
13397 MARSEILLE Cedex 20
Fax : +33(0)4 91 28 87 58