Group members

Berta Fernández Rodríguez

University Professor

berta.fernandez@usc.es

Research profiles

Profile

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.

 

Research Areas

Publications

2023

The role of the degree of polymerization in the chiroptical properties of dynamic asymmetric poly(diphenylacetylene)s

Tarrío, J.J. Fernández, B. Quiñoá, E. Freire, F.

2023

Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species

Fernández, B. Pi, M. de Lara-Castells, M.P.

2023

Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

Cabaleiro-Lago, E.M. Fernández, B. Rodríguez-Fernández, R. Rodríguez-Otero, J. Vázquez, S.A.

2022

The PM6-FGC Method: Improved Corrections for Amines and Amides.

Ríos-García, M., Fernández, B., Rodríguez-Otero, J., Cabaleiro-Lago, E. M., & Vázquez, S. A.

2022

Meta-stability through intermolecular interactions protecting the identity of atomic metal clusters: ab initio evidences in (Cu5-Cu5)n ( n < 3) cases

Fernández, B., & de Lara-Castells, M. P.

2022

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

Rodríguez, R., Rivadulla‐Cendal, E., Fernández‐Míguez, M., Fernández, B., Maeda, K., Quiñoá, E., & Freire, F.

2022

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

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

2021

The Competitive Aggregation Pathway of an Asymmetric Chiral Oligo(p-phenyleneethynylene) Towards the Formation of Individual P and M Supramolecular Helical Polymers

Fernández, Z., Fernández, B., Quiñoá, E., & Freire, F.

2021

From oligo(Phenyleneethynylene) monomers to supramolecular helices: The role of intermolecular interactions in aggregation

Fernández, B., Fernández, Z., Quiñoá, E., & Freire, F.

2021

Systematic analysis of the role of substituents in oxiranes, oxetanes, and oxathietanes chemical shifts.

Baranowska-Łączkowska, A., Łączkowski, K. Z., Banaszak-Piechowska, A., & Fernández, B.

2021

Merging Supramolecular and Covalent Helical Polymers: Four Helices within a Single Scaffold.

Fernández, Z., Fernández, B., Quiñoá, E., & Freire, F.

2020

Polymeric Helical Structures à la Carte by Rational Design of Monomers

Cobos, K., Rodríguez, R., Domarco, O., Fernández, B., Quiñoá, E., Riguera, R., & Freire, F.

2020

Firefly luciferin precursor 2-cyano-6-hydroxybenzothiazole: Fluorescence à la carte controlled by solvent and acidity.

Jadhav, A. S., Carreira-Blanco, C., Fernández, B., González Fernández, S., Malkhede, D. D., Mosquera, M., Ríos Rodríguez, M. C., & Rodríguez-Prieto, F.

2020

Chiral information harvesting in helical poly(acetylene) derivatives using oligo(: P -phenyleneethynylene)s as spacers.

Fernández, Z., Fernández, B., Quiñoá, E., Riguera, R., & Freire, F.

2019

The Role of Substituents in Optical Rotation of Oxiranes, Oxetanes, and Oxathietanes.

Baranowska-ŁAczkowska, A., Łaczkowski, K. Z., & Fernández, B.

2019

Decoding the ECD Spectra of Poly(phenylacetylene)s: Structural Significance.

Fernández, B., Rodríguez, R., Quiñoá, E., Riguera, R., & Freire, F.

2018

Theoretical calculation of NMR shifts in newly developed antibacterial 4-formylbenzoic acid-based thiazoles

Baranowska-Łączkowska, A., Kozak, M., Łączkowski, K. Z., & Fernández, B.

2018

Predicting the Helical Sense of Poly(phenylacetylene)s from their Electron Circular Dichroism Spectra.

Fernández, B., Rodríguez, R., Rizzo, A., Quiñoá, E., Riguera, R., & Freire, F.

2018

New Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in Solution.

Baranowska-ŁAczkowska, A., Łaczkowski, K. Z., Henriksen, C., & Fernández, B.

2018

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.

Ferro-Costas, D., Martínez-Núñez, E., Rodríguez-Otero, J., Cabaleiro-Lago, E., Estévez, C. M., Fernández, B., Fernández-Ramos, A., & Vázquez, S. A.

Projects

Collaborations

Kazimierz Wielki University

Poland

Kazimierz Wielki University

Poland

CiQUS – USC Santiago de Compostela

Spain

Technical University of Denmark

Denmark

Universidade de Santiago de Compostela

Spain