Publicacións (514) Publicacións nas que participase algún/ha investigador/a

2022

  1. Violations to the principle of least motion: the shortest path is not always the fastest

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 14, pp. 8064-8075

  2. Stereoselective Synthesis of Bisfuranoxide (Aurochrome, Auroxanthin) and Monofuranoxide (Equinenone 5′,8′-Epoxide) Carotenoids by Double Horner-Wadsworth-Emmons Reaction

    Journal of Natural Products, Vol. 85, Núm. 10, pp. 2302-2311

  3. Erratum: Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers (Physical chemistry chemical physics : PCCP (2022) 24 5 (3043-3058))

    Physical chemistry chemical physics : PCCP

  4. Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids (Journal of Cheminformatics, (2021), 13, 1, (100), 10.1186/s13321-021-00578-0)

    Journal of Cheminformatics

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

    Molecules, Vol. 27, Núm. 5

  6. Reaction of OH radicals with CH3NH2 in the gas phase: experimental (11.7-177.5 K) and computed rate coefficients (10-1000 K)

    Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 38, pp. 23593-23601

  7. New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited

    ACS Physical Chemistry Au

  8. 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

  9. 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

  10. 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

  11. Electrostatic penetration effects stand at the heart of aromatic π interactions

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 15, pp. 8979-8991

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

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

  13. Direct Synthesis of α-Aryl-α-Trifluoromethyl Alcohols via Nickel Catalyzed Cross-Electrophile Coupling

    Angewandte Chemie - International Edition, Vol. 61, Núm. 47

  14. 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

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

    Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 5, pp. 3043-3058

2021

  1. Chapter 9: The Calculation of Tunnelling Splittings Illustrated on Malonaldehyde

    RSC Theoretical and Computational Chemistry Series (Royal Society of Chemistry), pp. 283-327

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

    Molecules, Vol. 26, Núm. 12

  3. Enantioselective catalytic dearomative addition of grignar reagents to 4-methoxypyridinium ions

    ACS Catalysis, Vol. 11, pp. 8476-8483

  4. ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 8, pp. 4901-4912

  5. AutoMeKin2021: An open-source program for automated reaction discovery

    Journal of Computational Chemistry, Vol. 42, Núm. 28, pp. 2036-2048