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Berta Fernández Rodríguez graduated in Chemistry (Physical Chemistry) at the University of Santiago de Compostela and got the PhD at the same University with the Thesis “Theoretical and structural study of systems with N-C-O units. Ab initio calculations and molecular mechanics force fields”.
She carried out a postdoc with Prof. Joergensen in the Theoretical Chemistry Group at the University of Aarhus (Denmark). After that, she got a position as Associate Professor in the Physical Chemistry Department of the University of Santiago, where now she works as Full Professor.
Her research is based on the highly accurate evaluation of molecular and intermolecular properties and potentials, a field in which she started a new research line at the Physical Chemistry Department (Quantum Chemistry). She is one of the authors of the DALTON quantum chemistry program package.
The PM6-FGC Method: Improved Corrections for Amines and Amides.
Meta-stability through intermolecular interactions protecting the identity of atomic metal clusters: ab initio evidences in (Cu5-Cu5)n ( n < 3) cases
Full Control of the Chiral Overpass Effect in Helical Polymers: P/M Screw Sense Induction by Remote Chiral Centers After Bypassing the First Chiral Residue
Dissymmetric Chiral Poly(diphenylacetylene)s: Secondary Structure Elucidation and Dynamic Luminescence
The Competitive Aggregation Pathway of an Asymmetric Chiral Oligo(p-phenyleneethynylene) Towards the Formation of Individual P and M Supramolecular Helical Polymers
From oligo(Phenyleneethynylene) monomers to supramolecular helices: The role of intermolecular interactions in aggregation
Systematic analysis of the role of substituents in oxiranes, oxetanes, and oxathietanes chemical shifts.
Merging Supramolecular and Covalent Helical Polymers: Four Helices within a Single Scaffold.
Polymeric Helical Structures à la Carte by Rational Design of Monomers
Firefly luciferin precursor 2-cyano-6-hydroxybenzothiazole: Fluorescence à la carte controlled by solvent and acidity.
Chiral information harvesting in helical poly(acetylene) derivatives using oligo(: P -phenyleneethynylene)s as spacers.
The Role of Substituents in Optical Rotation of Oxiranes, Oxetanes, and Oxathietanes.
Decoding the ECD Spectra of Poly(phenylacetylene)s: Structural Significance.
Theoretical calculation of NMR shifts in newly developed antibacterial 4-formylbenzoic acid-based thiazoles
Predicting the Helical Sense of Poly(phenylacetylene)s from their Electron Circular Dichroism Spectra.
New Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in Solution.
Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.
Accurate calculation of optically induced birefringences in chiral systems using efficient polarized basis sets.
Ab initio study of the CO-N2 complex: A new highly accurate intermolecular potential energy surface and rovibrational spectrum.
Theoretical evaluation of NMR shifts in polycyclic aromatic hydrocarbons.
Department of Physical Chemistry
Faculty of Chemistry
University of Santiago de Compostela
Spain