IU DE MATERIALS
Institut
FEDERICO
MOSCARDO LLORENS
Investigador en el període 1969-2008
Publicacions en què col·labora amb FEDERICO MOSCARDO LLORENS (35)
2014
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Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions
Journal of Computational Chemistry, Vol. 35, Núm. 18, pp. 1356-1363
2013
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Polarized-unpolarized ground state of small polycyclic aromatic hydrocarbons
International Journal of Quantum Chemistry, Vol. 113, Núm. 6, pp. 815-819
2011
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On the actual nature of the anti-ferromagnetism shown by unrestricted calculations on conjugated hydrocarbon rings
European Physical Journal D, Vol. 64, Núm. 2-3, pp. 239-248
2009
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Erratum: Some questions on the exchange contribution to the effective potential of the Kohn-Sham theory (Theoretical Chemistry Accounts DOI: 10.1007/s00214-009-0510-7)
Theoretical Chemistry Accounts
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On the existence of a spin-polarized state in the n-periacene molecules
Chemical Physics Letters, Vol. 480, Núm. 1-3, pp. 26-30
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Some questions on the exchange contribution to the effective potential of the Kohn-Sham theory
Theoretical Chemistry Accounts, Vol. 123, Núm. 3-4, pp. 197-205
2006
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The Colle-Salvetti wavefunction revisited: A comparison between three approaches for obtaining the correlation energy
Theoretical Chemistry Accounts, Vol. 115, Núm. 4, pp. 334-342
2004
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Correlation factor approach to the correlation energy functional
Theoretical Chemistry Accounts, Vol. 111, Núm. 1, pp. 1-17
2003
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Usefulness of the Colle-Salvetti model for the treatment of the nondynamic correlation
Journal of Chemical Physics, Vol. 118, Núm. 3, pp. 1054-1058
2001
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Characterizing conformers and torsional potentials of nitrosoformaldehyde and N-nitrosomethanimine
Journal of Chemical Physics, Vol. 115, Núm. 8, pp. 3698-3705
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Description of C(sp2)-C(sp2) rotation in butadiene by density functionals
Journal of Physical Chemistry A, Vol. 105, Núm. 51, pp. 11541-11548
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High-level ab initio calculations of the torsional potential of glyoxal
Chemical Physics Letters, Vol. 342, Núm. 3-4, pp. 452-460
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New approach to the design of density functionals
Journal of Chemical Physics, Vol. 114, Núm. 5, pp. 2022-2026
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Torsional potential of 1,3-butadiene: Ab initio calculations
Molecular Physics, Vol. 99, Núm. 1, pp. 47-51
2000
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A comparison between DFT and other ab initio schemes on the activation energy in the automerization of cyclobutadiene
Chemical Physics Letters, Vol. 317, Núm. 3-5, pp. 245-251
1998
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Exchange and correlation Kohn-Sham functionals for the helium atom: Locality and homogeneity
Chemical Physics Letters, Vol. 294, Núm. 4-5, pp. 314-318
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Improvement of multiconfigurational wave functions and energies by correlation energy functionals
Journal of Physical Chemistry A, Vol. 102, Núm. 52, pp. 10900-10902
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On the application of the Kohn-Sham theory to the calculation of potential energy curves
Chemical Physics Letters, Vol. 288, Núm. 2-4, pp. 418-422
1995
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Performance of correlation functionals in ab initio chemisorption cluster-model calculations: Alkali metals on Si(111)
Physical Review B, Vol. 52, Núm. 16, pp. 11998-12005
1994
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Applicability to atoms of a large set of correlation energy functinals
International Journal of Quantum Chemistry, Vol. 52, Núm. 4, pp. 1027-1038