Publicacións (127) Publicacións de BERTA FERNANDEZ RODRIGUEZ

2023

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

    Journal of Chemical Physics, Vol. 158, Núm. 12

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

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 25, pp. 16699-16706

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

    Journal of Materials Chemistry C, Vol. 11, Núm. 25, pp. 8378-8382

2022

  1. Cover Picture: Dissymmetric Chiral Poly(diphenylacetylene)s: Secondary Structure Elucidation and Dynamic Luminescence (Angew. Chem. Int. Ed. 9/2022)

    Angewandte Chemie International Edition, Vol. 61, Núm. 9

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

    Angewandte Chemie - International Edition, Vol. 61, Núm. 9

  3. 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

    Angewandte Chemie

  4. 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

    Angewandte Chemie - International Edition, Vol. 61, Núm. 46

  5. Meta-stability through intermolecular interactions protecting the identity of atomic metal clusters: <i>ab initio</i> evidences in (Cu<sub>5</sub>–Cu<sub>5</sub>)<sub><i>n</i></sub> (<i>n</i> &lt; 3) cases

    Physical Chemistry Chemical Physics

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

    Molecules, Vol. 27, Núm. 5

2021

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

    Molecules, Vol. 26, Núm. 12

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

    Journal of the American Chemical Society, Vol. 143, Núm. 49, pp. 20962-20969

  3. New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 9, pp. 5556-5567

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

    Journal of Physical Chemistry A, Vol. 125, Núm. 10, pp. 2077-2087

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

    Angewandte Chemie - International Edition, Vol. 60, Núm. 18, pp. 9919-9924

2020

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

    Chemical Science, Vol. 11, Núm. 27, pp. 7182-7187

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

    Dyes and Pigments, Vol. 177

  3. Polymeric Helical Structures à la Carte by Rational Design of Monomers

    Macromolecules, Vol. 53, Núm. 8, pp. 3182-3193

2019

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

    ACS Omega, Vol. 4, Núm. 3, pp. 5233-5240

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

    Journal of Chemical Information and Modeling, Vol. 59, Núm. 5, pp. 2103-2109

2018

  1. Ab initio study of the CO-N2 complex: A new highly accurate intermolecular potential energy surface and rovibrational spectrum

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 18, pp. 12624-12634