Publicaciones en colaboración con investigadores/as de Universidad del País Vasco/Euskal Herriko Unibertsitatea (79)

2024

  1. Aspartame and Its Microhydrated Aggregates Revealed by Laser Spectroscopy: Water-Sweetener Interactions in the Gas Phase

    Journal of Physical Chemistry A, Vol. 128, Núm. 32, pp. 6714-6721

  2. Assessing the global natural orbital functional approximation on model systems with strong correlation

    Journal of Chemical Physics, Vol. 160, Núm. 20

2023

  1. Aggregation of nucleobases and metabolites: Adenine-theobromine trimers

    The Journal of chemical physics, Vol. 158, Núm. 6, pp. 064304

  2. Conformationally Restricted β-Sheet Breaker Peptides Incorporating Cyclic α-Methylisoserine Sulfamidates

    Chemistry - A European Journal, Vol. 29, Núm. 9

  3. Structural insights into Siglec-15 reveal glycosylation dependency for its interaction with T cells through integrin CD11b

    Nature Communications, Vol. 14, Núm. 1

2022

  1. Atomic and Specificity Details of Mucin 1 O-Glycosylation Process by Multiple Polypeptide GalNAc-Transferase Isoforms Unveiled by NMR and Molecular Modeling

    JACS AU, Vol. 2, Núm. 3, pp. 631-645

  2. Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions

    Journal of Chemical Physics, Vol. 156, Núm. 21

  3. Fluorination and deoxygenation as chemical tools to study the conformational preferences of hexopyranoses: a journey from gas phase to solution

    75th International Symposium on Molecular Spectroscopy

2021

  1. Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 12, pp. 7562-7574

  2. DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry

    Computer Physics Communications, Vol. 259

  3. Exploring Epigenetic Marks by Analysis of Noncovalent Interactions

    ChemBioChem, Vol. 22, Núm. 2, pp. 408-415

  4. Laboratory Observation of, Astrochemical Search for, and Structure of Elusive Erythrulose in the Interstellar Medium

    Journal of Physical Chemistry Letters, Vol. 12, Núm. 4, pp. 1352-1359

  5. Molecular ruler mechanism and interfacial catalysis of the integral membrane acyltransferase PatA

    Science Advances, Vol. 7, Núm. 42

  6. Stereoselective Alkylation of Chiral Titanium(IV) Enolates with tert-Butyl Peresters

    Organic Letters, Vol. 23, Núm. 22, pp. 8852-8856

2020

  1. An efficient method for strongly correlated electrons in two-dimensions

    Journal of Chemical Physics, Vol. 152, Núm. 6

  2. Dissecting the Structural and Chemical Determinants of the "open-To-Closed" Motion in the Mannosyltransferase PimA from Mycobacteria

    Biochemistry, Vol. 59, Núm. 32, pp. 2934-2945

  3. Observation of the Unbiased Conformers of Putative DNA-Scaffold Ribosugars

    ACS Central Science, Vol. 6, Núm. 2, pp. 293-303

2019

  1. An adiabatic connection for doubly-occupied configuration interaction wave functions

    Journal of Chemical Physics, Vol. 151, Núm. 24

  2. Conformational Behavior of D-Lyxose in Gas and Solution Phases by Rotational and NMR Spectroscopies

    Journal of Physical Chemistry Letters, Vol. 10, Núm. 12, pp. 3339-3345

  3. Natural orbital functional for spin-polarized periodic systems

    Journal of Physics Condensed Matter, Vol. 31, Núm. 16