The group has an extended experience in the application of electronic structure methods (either developed in the group or available in quantum chemistry packages) for the study of the ground and excited states of molecules, their properties and the photophysical and/or photochemical processes in which they might be involved.
This line of research is not only focused on the study of electronic transitions in individual molecules, but also in the presence of multiple molecular species in which cooperative intermolecular interactions tune the distribution of electronic states and modify their nature with respect to their constituents, such as in covalent dimers and oligomers, and in molecular aggregates.
Recent publications
-
V. Postils, F. Ruipérez, D. Casanova
Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies
J. Chem. Theory Comput. 17, 5825 (2021) -
S. Medina Rivero, J. Urieta-Mora, A. Molina-Ontoria, C. Martín-Fuentes, J. I. Urgel, M. Zubiria-Ulacia, V. Lloveras, D. Casanova, J. I. Martínez, J. Veciana, D. Écija, N. Martín, J. Casado
A Trapezoidal Octacyanoquinoid Acceptor Forms Solution and Surface Products by Antiparallel Shape Fitting with Conformational Dipole Momentum Switch
Angew. Chem. Int. Ed. 60, 17887 (2021) -
Z. Xu, C. Climent, C. M. Brown, D. Hean, C. J. Bardeen, D. Casanova, M. O. Wolf
Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state
Chem. Sci. 12, 188 (2021) -
M. Zubiria-Ulacia, J. M. Matxain, D. Casanova
The role of CT excitations in PDI aggregates
Phys. Chem. Chem. Phys. 22, 15908-15918 (2020)
