Publicaciones en colaboración con investigadoras/es de University of Oxford (42)

2021

  1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

    Journal of Chemical Physics, Vol. 155, Núm. 8

2020

  1. Wannier90 as a community code: New features and applications

    Journal of Physics Condensed Matter, Vol. 32, Núm. 16

2018

  1. The Phosphine Oxide Route toward Lead Halide Perovskite Nanocrystals

    Journal of the American Chemical Society, Vol. 140, Núm. 44, pp. 14878-14886

2016

  1. Chemical and ionization potentials: Relation via the Pauli potential and NOF theory

    International Journal of Quantum Chemistry, Vol. 116, Núm. 11, pp. 805-818

  2. Potential energy curves for P2 and P2 + constructed from a strictly N-representable natural orbital functional

    Physics and Chemistry of Liquids, Vol. 54, Núm. 6, pp. 797-801

  3. Systematic construction of density functionals based on matrix product state computations

    New Journal of Physics, Vol. 18, Núm. 8

2015

  1. Can Cooper pairs in benzene lead to Efimov states?

    Molecular Physics, Vol. 113, Núm. 3-4, pp. 294-296

  2. Is the Hartree-Fock prediction that the chemical potential µ of non-relativistic neutral atoms is equal to minus the ionisation potential I sensitive to electron correlation?

    Physics and Chemistry of Liquids, Vol. 53, Núm. 6, pp. 696-705

  3. Low-Lying Isomers of Free-Space Halogen Clusters with Tetrahedral and Octahedral Symmetry in Relation to Stable Molecules Such as SF6

    Journal of Physical Chemistry A, Vol. 119, Núm. 40, pp. 10190-10194

  4. Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems

    Nanoscale, Vol. 7, Núm. 11, pp. 4598-4810

  5. Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation

    Physical Review B - Condensed Matter and Materials Physics, Vol. 91, Núm. 16

2014

  1. An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

    Computer Physics Communications, Vol. 185, Núm. 8, pp. 2309-2310

  2. Are there really cooper pairs and persistent currents in aromatic molecules?

    International Journal of Quantum Chemistry, Vol. 114, Núm. 7, pp. 437-440

  3. First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory

    Physical Review B - Condensed Matter and Materials Physics, Vol. 90, Núm. 8

  4. Weizsäcker inhomogeneity kinetic energy term for the inhomogeneous electron liquid characterising some 30 homonuclear diatomic molecules at equilibrium and insight into Teller’s theorem in Thomas–Fermi statistical theory

    Physics and Chemistry of Liquids, Vol. 52, Núm. 6, pp. 804-814

2013

  1. A proposed family of variationally correlated first-order density matrices for spin-polarized three-electron model atoms

    Journal of Mathematical Chemistry, Vol. 51, Núm. 2, pp. 763-773

  2. Explicit form of Pauli potential for direct derivation of pair density from a two-particle differential equation for the quintet state of four electrons with harmonic interparticle interactions

    Journal of Mathematical Chemistry, Vol. 51, Núm. 5, pp. 1462-1466

  3. Recent progress in low-order density matrix theory of inhomogeneous electron liquids by exact solution of two- and four-electron model atoms

    Physics and Chemistry of Liquids, Vol. 51, Núm. 1, pp. 1-9

  4. Solvent-mediated folding of dicarboxylate dianions: Aliphatic chain length dependence and origin of the IR intensity quenching

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 47, pp. 20463-20472

2012

  1. Four electrons interacting pairwise in the limit of infinitesimal confining potentials: Especially the quintet spin state

    Chemical Physics Letters, Vol. 536, pp. 162-164