Publications by the researcher in collaboration with ENRIQUE MANUEL CABALEIRO LAGO (94)

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

2022

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

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

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

    Molecules, Vol. 27, Núm. 5

2021

  1. 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

2020

  1. Curvature and size effects hinder halogen bonds with extended π systems

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 38, pp. 21988-22002

  2. The relative position of π-π interacting rings notably changes the nature of the substituent effect

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 21, pp. 12068-12081

2019

  1. Size and shape effects on complexes of fullerenes with carbon nanorings: C 50 and C 76 as [10]CPP and [6]CPPA guests

    Structural Chemistry, Vol. 30, Núm. 3, pp. 647-656

  2. Endohedral alkali cations promote charge transfer transitions in complexes of C60 with [10]cycloparaphenylenes

    Physical chemistry chemical physics : PCCP, Vol. 21, Núm. 30, pp. 16665-16675

2018

  1. Assessment of electronic transitions involving intermolecular charge transfer in complexes formed by fullerenes and donor-acceptor nanohoops

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 44, pp. 27791-27803

  2. Dissecting the concave–convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods

    Journal of Computational Chemistry, Vol. 39, Núm. 2, pp. 93-104

  3. Fullerene size controls the selective complexation of [11]CPP with pristine and endohedral fullerenes

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 16, pp. 11347-11358

  4. Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

    Journal of Physical Chemistry A, Vol. 122, Núm. 21, pp. 4790-4800

  5. On the Nature of σ-σ, σ-π, and π-π Stacking in Extended Systems

    ACS Omega, Vol. 3, Núm. 8, pp. 9348-9359

2017

  1. A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 39, pp. 26787-26798

  2. A theoretical study of complexes formed between cations and curved aromatic systems: Electrostatics does not always control cation-π interaction

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 16, pp. 10543-10553

  3. σ-σ, σ-π, and π-π Stacking Interactions between Six-Membered Cyclic Systems. Dispersion Dominates and Electrostatics Commands

    ChemistrySelect, Vol. 2, Núm. 18, pp. 5157-5166

2016

  1. A through-space description of substituent effects leads to inaccurate molecular electrostatic potentials and cation ⋯ π interactions in extended aromatic systems

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 20, pp. 13750-13753

  2. Carbon-nanorings ([10]cpp and [6]cppa) as fullerene (C60and C70) receptors: A comprehensive dispersion-corrected DFT study

    Physical Chemistry Chemical Physics, Vol. 18, pp. 31670-31679

  3. Comment on "theoretical studies on a carbonaceous molecular bearing: Association thermodynamics and dual-mode rolling dynamics" by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746

    Chemical Science, Vol. 7, Núm. 4, pp. 2924-2928

  4. Synthesis and reactivity of thiosemicarbazone palladacycles. Crystal structure analysis and theoretical calculations

    Inorganica Chimica Acta, Vol. 449, pp. 20-30