Our objective is to apply and develop computational tools to understand chemical reactions in organic and biomolecules. On the application side our focus is on light-induced reactions, in particular in chromophore-protein complexes and solvated molecules. For this purpose we employ the QM/MM methodology which allows an accurate and efficient treatment of large systems. On the development side we have an interest in computational tools to support our research on photochemical/photobiological systems. We have contributions to several quantum chemistry packages with emphasis on multiconfigurational wavefunction methods.
1. Schapiro I., Ryazantsev M. N., Frutos L. M., Ferré N., Lindh R., Olivucci M.:“The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond alternation and HOOP driven electronic effects” Journal of the American Chemical Society, 2011, 133(10), 3354.
2. Schapiro I., Melaccio F., Laricheva E. N., Olivucci M.: “Using the computer to understand the chemistry of conical intersections” Photochem. Photobiol. Sci., 2011, 10(6), 867.
(TOP 10 most downloaded articles in June 2011)
3. Gozem S., Schapiro I., Ferré N. Olivucci M.: “The molecular mechanism of thermal noise in rod photoreceptors“, Science, 2012, 337(6099), 1225.
(Editor’s Choice in Science Signal., 2012, 5(241), ec242 and highlighted in Science 2012, 337(6099), 1147)
4. Schapiro I., Sivalingam K., Neese F.: „Assessment of n-electron valence state perturbation theory for vertical excitation energies”,
Journal of Chemical Theory and Computation, 2013, 9(8), 3567.
5. Schapiro I., Ruhman S.: „Ultrafast photochemistry of anabaena sensory rhodopsin: experiment and theory“,
Biochimica et Biophysica Acta – Bioenergetics, 2014, 1837(5), 589. (Special Issue: Retinal Proteins – You can teach an old dog new tricks).
6. Schapiro I., Roca-Sanjuán D., Lindh R., Olivucci M.: „A Surface Hopping Algorithm for Non-Adiabatic Minimum Energy Path Calculations“,
Journal of Computational Chemistry, 2015, 36(5), 312.
7. Schapiro I., Neese F.: „SORCI for photochemical and thermal reaction paths: a benchmark study“, Computational and Theoretical Chemistry, 2014, 1040–1041, 84.
(2nd in Top 25 Hottest Articles, Computational and Theoretical Chemistry, April – June 2014)