Publicaciones en colaboración con investigadores/as de Lund University (44)

2023

  1. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 20, pp. 6933-6991

2019

  1. OpenMolcas: From Source Code to Insight

    Journal of Chemical Theory and Computation, Vol. 15, Núm. 11, pp. 5925-5964

2016

  1. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

    Journal of Computational Chemistry, Vol. 37, Núm. 5, pp. 506-541

2011

  1. Cholesky decomposition techniques in electronic structure theory

    Challenges and Advances in Computational Chemistry and Physics (Springer), pp. 301-343

  2. The CCSD(T) model with Cholesky decomposition of orbital energy denominators

    International Journal of Quantum Chemistry, Vol. 111, Núm. 2, pp. 349-355

2008

  1. Accurate ab initio density fitting for multiconfigurational self-consistent field methods

    Journal of Chemical Physics, Vol. 129, Núm. 2

  2. Variation of polarizability in the [4n + 2] annulene series: From [22]- to [66]-annulene?

    Physical Chemistry Chemical Physics, Vol. 10, Núm. 3, pp. 361-365

2007

  1. Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes

    Chemical Physics Letters, Vol. 441, Núm. 4-6, pp. 332-335

2006

  1. Carbon nanorings: A challenge to theoretical chemistry

    ChemPhysChem, Vol. 7, Núm. 12, pp. 2503-2507

  2. Fast noniterative orbital localization for large molecules

    Journal of Chemical Physics, Vol. 125, Núm. 17

2004

  1. Origin invariant calculation of optical rotation without recourse to London orbitals

    Chemical Physics Letters, Vol. 393, Núm. 4-6, pp. 319-326

  2. Polarizabilities of small annulenes from Cholesky CC2 linear response theory

    Chemical Physics Letters, Vol. 390, Núm. 1-3, pp. 170-175

  3. Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using cholesky decompositions

    Journal of Chemical Physics, Vol. 120, Núm. 19, pp. 8887-8897

2003

  1. A theoretical analysis of the excited states in 2-benzoylthiophene

    Molecular Physics, Vol. 101, Núm. 13, pp. 1977-1982

  2. An accurate quartic force field and fundamental frequencies for the ozonide anion: A rare positive anharmonicity for the antisymmetric stretch

    Collection of Czechoslovak Chemical Communications, Vol. 68, Núm. 1, pp. 189-201

  3. Theoretical characterization of the absorption spectra of phenanthrene and its radical cation

    Theoretical Chemistry Accounts, Vol. 110, Núm. 3, pp. 224-232

2002

  1. Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study

    Journal of Chemical Physics, Vol. 117, Núm. 4, pp. 1649-1659

2000

  1. A theoretical determination of the low-lying electronic states of the p- benzosemiquinone radical anion

    Journal of the American Chemical Society, Vol. 122, Núm. 25, pp. 6067-6077

  2. Theoretical studies of isomers of C3H2 using a multiconfigurational approach

    Theoretical Chemistry Accounts, Vol. 105, Núm. 1, pp. 15-30

1999

  1. A theoretical study of the electronic spectrum of s-tetrazine

    Molecular Physics, Vol. 96, Núm. 4, pp. 603-615