Publicaciones en colaboración con investigadoras/es de VU University Amsterdam (19)

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. Nature of Alkali- and Coinage-Metal Bonds versus Hydrogen Bonds

    Chemistry - An Asian Journal, Vol. 16, Núm. 4, pp. 315-321

2020

  1. Light-Matter Hybrid-Orbital-Based First-Principles Methods: The Influence of Polariton Statistics

    Journal of Chemical Theory and Computation, Vol. 16, Núm. 9, pp. 5601-5620

2018

  1. Ion-Pair SN2 Reaction of OH− and CH3Cl: Activation Strain Analyses of Counterion and Solvent Effects

    Chemistry - An Asian Journal, Vol. 13, Núm. 9, pp. 1138-1147

2017

  1. Asymmetric identity SN2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centers

    International Journal of Mass Spectrometry, Vol. 413, pp. 85-91

2016

  1. 4th international conference on chemical bonding

    Journal of Physical Chemistry A, Vol. 120, Núm. 47, pp. 9353-9356

  2. Ion-Pair SN2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects

    Chemistry - A European Journal, Vol. 22, Núm. 13, pp. 4431-4439

  3. New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin–DNA Interactions

    ChemPhysChem, Vol. 17, Núm. 23, pp. 3932-3947

2015

  1. Planar pentacoordinate carbons in CBe54- derivatives

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 6, pp. 4620-4624

  2. The Electronic Structure of the Al3- Anion: Is it Aromatic?

    Chemistry - A European Journal, Vol. 21, Núm. 27, pp. 9610-9614

  3. The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: A first-principles study

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 8, pp. 6076-6086

2014

  1. Ene-ene-yne reactions: Activation strain analysis and the role of aromaticity

    Chemistry - A European Journal, Vol. 20, Núm. 34, pp. 10791-10801

2013

  1. Aggregation and cooperative effects in the aldol reactions of lithium enolates

    Chemistry - A European Journal, Vol. 19, Núm. 41, pp. 13761-13773

  2. Stereodivergent SN2@P reactions of borane oxazaphospholidines: Experimental and theoretical studies

    Journal of the American Chemical Society, Vol. 135, Núm. 11, pp. 4483-4491

2012

  1. Type-I dyotropic reactions: Understanding trends in barriers

    Chemistry - A European Journal, Vol. 18, Núm. 39, pp. 12395-12403

2011

  1. Aromaticity and activation strain analysis of [3 + 2] cycloaddition reactions between group 14 heteroallenes and triple bonds

    Journal of Organic Chemistry, Vol. 76, Núm. 7, pp. 2310-2314

2007

  1. New solids based on B12N12 fullerenes

    Journal of Physical Chemistry C, Vol. 111, Núm. 36, pp. 13354-13360

2000

  1. New perspectives of the weighted spin-density approximation: Gradient corrections and the valence-only approach

    Journal of Molecular Structure: THEOCHEM, Vol. 501-502, pp. 153-166

1998

  1. Gradient correction to the exchange pair-correlation function of the weighted spin-density approximation in the density functional formalism

    Chemical Physics Letters, Vol. 296, Núm. 3-4, pp. 307-312