Publicacións (352) Publicacións nas que participase algún/ha investigador/a

2024

  1. Bacterial surface display of human lectins in Escherichia coli

    Microbial Biotechnology, Vol. 17, Núm. 2

  2. Development of robust chiroptical systems through spirobifluorenes

    Chirality, Vol. 36, Núm. 1

  3. Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference

    Theoretical Chemistry Accounts

  4. Molecular Graphene Nanoribbon Junctions

    Journal of the American Chemical Society, Vol. 146, Núm. 6, pp. 3963-3973

2023

  1. A computational study of two promising tweezers

    Theoretical Chemistry Accounts, Vol. 142, Núm. 10

  2. A density functional theory study on aurantinidin

    Theoretical Chemistry Accounts, Vol. 142, Núm. 8

  3. Automatic characterization of drug/amino acid interactions by energy decomposition analysis

    Theoretical Chemistry Accounts, Vol. 142, Núm. 6

  4. Between electron delocalization and low-lying excited states of BN-doped aromatic hydrocarbons

    Chemical Physics Letters, Vol. 825

  5. Common Reactivity and Properties of Heme Peroxidases: A DFT Study of Their Origin

    Antioxidants, Vol. 12, Núm. 2

  6. Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis

    Journal of Chemical Information and Modeling, Vol. 63, Núm. 3, pp. 882-897

  7. Electron density analysis on the alpha acidity of nitriles

    Theoretical Chemistry Accounts, Vol. 142, Núm. 9

  8. Histidine-Mediated Synthesis of Chiral Cobalt Oxide Nanoparticles for Enantiomeric Discrimination and Quantification

    Small, Vol. 19, Núm. 26

  9. Metastable Charged Dimers in Organometallic Species: A Look into Hydrogen Bonding between Metallocene Derivatives

    Inorganic chemistry, Vol. 62, Núm. 40, pp. 16523-16537

  10. MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

    Journal of Computational Chemistry, Vol. 44, Núm. 4, pp. 516-533

  11. Molecular Design of Interfaces of Model Food Nanoemulsions: A Combined Experimental and Theoretical Approach

    Antioxidants, Vol. 12, Núm. 2

  12. On the Optical Properties of Diamino-Pillared Graphene Architectures

    Journal of Physical Chemistry C, Vol. 127, Núm. 14, pp. 6959-6973

  13. On the Permeation of Polychlorinated Dibenzodioxins and Dibenzofurans through Lipid Membranes: Classical MD and Hybrid QM/MM-EDA Analysis

    Membranes, Vol. 13, Núm. 1

  14. Simulating the Detection of Dioxin-like Pollutants with 2D Surface-Enhanced Raman Spectroscopy Using h-BNC Substrates

    Chemosensors, Vol. 11, Núm. 5

  15. Square-planar and octahedral nickel complexes of an acylhydrazone ligand and the serendipitous isolation of a potential octahedral nickel acylhydrazone precursor

    CrystEngComm, Vol. 25, Núm. 16, pp. 2463-2472

  16. Synthesis of iridaoxaphospholane complexes

    Polyhedron, Vol. 229