Ciencias Económicas y Empresariales
Facultad
![Foto de Ignacio de](/img/nophoto.png)
Ignacio de
Ema López
Publicaciones en las que colabora con Ignacio de Ema López (40)
2019
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Efficient evaluation of molecular electrostatic potential in large systems
Computation, Vol. 7, Núm. 4, pp. 1-19
2017
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Topology of molecular electron density and electrostatic potential with DAMQT
Computer Physics Communications, Vol. 214, pp. 207-215
2015
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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
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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
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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
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A note on atomic density
International Journal of Quantum Chemistry, Vol. 113, Núm. 1, pp. 52-55
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Improved partition-expansion of two-center distributions involving slater functions
Journal of Computational Chemistry, Vol. 34, Núm. 21, pp. 1800-1809
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Multipole moments from the partition-expansion method
Theoretical Chemistry Accounts, Vol. 132, Núm. 12, pp. 1-10
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Repulsion integrals involving slater-type functions and yukawa potential
Theoretical Chemistry Accounts, Vol. 132, Núm. 1, pp. 1-9
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Translation of real solid spherical harmonics
International Journal of Quantum Chemistry, Vol. 113, Núm. 10, pp. 1544-1548
2011
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Direct calculation of the Coulomb matrix: Slater-type orbitals
Theoretical Chemistry Accounts, Vol. 128, Núm. 1, pp. 115-125
2010
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Additivity and transferability of exchange energy
International Journal of Quantum Chemistry, Vol. 110, Núm. 6, pp. 1137-1141
2009
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DAMQT: A package for the analysis of electron density in molecules
Computer Physics Communications, Vol. 180, Núm. 9, pp. 1654-1660
2008
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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
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Three-center Coulomb repulsion integrals with slater functions
International Journal of Quantum Chemistry, Vol. 108, Núm. 9, pp. 1415-1421
2007
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Chemical forces in terms of the electron density
Theoretical Chemistry Accounts, Vol. 118, Núm. 3, pp. 709-721
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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
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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
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Chemical notions from the electron density
Journal of Chemical Theory and Computation, Vol. 1, Núm. 6, pp. 1083-1095
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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