Theoretical & Computational Chemistry

recent publications


An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers.

Ferro-Costas, D., Cordeiro, M. N. D. S., & Fernández-Ramos, A.

Physical chemistry chemical physics : PCCP, 24(5), 3043-3058. 2022


Dissymmetric Chiral Poly(diphenylacetylene)s: Secondary Structure Elucidation and Dynamic Luminescence

Tarrío, J. J., Rodríguez, R., Fernández, B., Quiñoá, E., & Freire, F.


Electrostatic penetration effects stand at the heart of aromatic π interactions

Cabaleiro-Lago, E. M., Rodríguez-Otero, J., & Vázquez, S. A.

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