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I graduated in Chemistry at the University of Santiago de Compostela (1994) and completed my Ph. D. at the same university under the direction of Professor Miguel A. Ríos (1998, doctorate extraordinary award). After receiving a postdoctoral fellowship at the USC in 1999, I joined the Department of Physical Chemistry at the USC as a professor: assistant professor from 1999 to 2005, associate professor from 2005 to 2010, and finally as a tenured university professor since 2010, position that I currently hold.
My research work has been mainly dedicated to the study of non-covalent interactions using computational methods, a field in which I started a research line in the Department of Physical Chemistry and in the “Theoretical and Computational Chemistry” group to which I belong. Our purpose is to understand the phenomena that control non-covalent interactions and thus be able to apply this knowledge to the design of more efficient catalysts or molecular receptors. In recent years, we have focused on the study of the interaction in curved aromatic systems, such as buckybowls or cycloparaphenylenes, which can be used as fullerene receptors.
Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes
The PM6-FGC Method: Improved Corrections for Amines and Amides.
Electrostatic penetration effects stand at the heart of aromatic π interactions
New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling.
The relative position of π-π interacting rings notably changes the nature of the substituent effect
Curvature and size effects hinder halogen bonds with extended π systems.
Endohedral alkali cations promote charge transfer transitions in complexes of C60 with [10]cycloparaphenylenes.
Size and shape effects on complexes of fullerenes with carbon nanorings: C50 and C76 as [10]CPP and [6]CPPA guests
Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides
On the Nature of σ-σ, σ-π, and π-π Stacking in Extended Systems
Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.
Fullerene size controls the selective complexation of [11]CPP with pristine and endohedral fullerenes.
Dissecting the concave–convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods.
Assessment of electronic transitions involving intermolecular charge transfer in complexes formed by fullerenes and donor-acceptor nanohoops.
σ-σ, σ-π, and π-π Stacking Interactions between Six-Membered Cyclic Systems. Dispersion Dominates and Electrostatics Commands.
A theoretical study of complexes formed between cations and curved aromatic systems: Electrostatics does not always control cation-π interaction.
A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics.
Synthesis and reactivity of thiosemicarbazone palladacycles. Crystal structure analysis and theoretical calculations.
Comment on «theoretical studies on a carbonaceous molecular bearing: Association thermodynamics and dual-mode rolling dynamics» by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746.
Carbon-nanorings ([10]cpp and [6]cppa) as fullerene (C60and C70) receptors: A comprehensive dispersion-corrected DFT study.
Department of Physical Chemistry
Faculty of Chemistry
University of Santiago de Compostela
Spain