Publicaciones en las que colabora con Ignacio de Ema López (40)

2019

  1. Efficient evaluation of molecular electrostatic potential in large systems

    Computation, Vol. 7, Núm. 4, pp. 1-19

2017

  1. Topology of molecular electron density and electrostatic potential with DAMQT

    Computer Physics Communications, Vol. 214, pp. 207-215

2015

  1. DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in molecules

    Computer Physics Communications, Vol. 192, pp. 289-294

  2. DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules

    Journal of Computational Chemistry, Vol. 36, Núm. 31, pp. 2350-2359

2014

  1. Nuclear cusp conditions and their fulfillment in molecular calculations with SLATER basis sets

    International Journal of Quantum Chemistry, Vol. 114, Núm. 20, pp. 1393-1400

2013

  1. A note on atomic density

    International Journal of Quantum Chemistry, Vol. 113, Núm. 1, pp. 52-55

  2. Improved partition-expansion of two-center distributions involving slater functions

    Journal of Computational Chemistry, Vol. 34, Núm. 21, pp. 1800-1809

  3. Multipole moments from the partition-expansion method

    Theoretical Chemistry Accounts, Vol. 132, Núm. 12, pp. 1-10

  4. Repulsion integrals involving slater-type functions and yukawa potential

    Theoretical Chemistry Accounts, Vol. 132, Núm. 1, pp. 1-9

  5. Translation of real solid spherical harmonics

    International Journal of Quantum Chemistry, Vol. 113, Núm. 10, pp. 1544-1548

2011

  1. Direct calculation of the Coulomb matrix: Slater-type orbitals

    Theoretical Chemistry Accounts, Vol. 128, Núm. 1, pp. 115-125

2010

  1. Additivity and transferability of exchange energy

    International Journal of Quantum Chemistry, Vol. 110, Núm. 6, pp. 1137-1141

2009

  1. DAMQT: A package for the analysis of electron density in molecules

    Computer Physics Communications, Vol. 180, Núm. 9, pp. 1654-1660

2008

  1. Auxiliary functions for molecular integrals with slater-iype Orbitals. II. Gauss transform methods

    International Journal of Quantum Chemistry, Vol. 108, Núm. 1, pp. 25-39

  2. Three-center Coulomb repulsion integrals with slater functions

    International Journal of Quantum Chemistry, Vol. 108, Núm. 9, pp. 1415-1421

2007

  1. Chemical forces in terms of the electron density

    Theoretical Chemistry Accounts, Vol. 118, Núm. 3, pp. 709-721

  2. Generation of basis sets with high degree of fulfillment of the hellmann-feynman theorem

    Journal of Computational Chemistry, Vol. 28, Núm. 4, pp. 748-758

2006

  1. Auxiliary functions for molecular integrals with slater-type orbitals. I. Translation methods

    International Journal of Quantum Chemistry, Vol. 106, Núm. 9, pp. 1986-1997

2005

  1. Chemical notions from the electron density

    Journal of Chemical Theory and Computation, Vol. 1, Núm. 6, pp. 1083-1095

  2. Deformed atoms in molecules: Analytical representation of atomic densities for Gaussian type orbitals

    Journal of Molecular Structure: THEOCHEM, Vol. 727, Núm. 1-3 SPEC. ISS., pp. 115-121