Publikationen, an denen er mitarbeitet EMILIO SAN FABIAN MAROTO (26)

2014

  1. 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

  1. Polarized-unpolarized ground state of small polycyclic aromatic hydrocarbons

    International Journal of Quantum Chemistry, Vol. 113, Núm. 6, pp. 815-819

2011

  1. 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

  1. On the existence of a spin-polarized state in the n-periacene molecules

    Chemical Physics Letters, Vol. 480, Núm. 1-3, pp. 26-30

2006

  1. 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

  1. Correlation factor approach to the correlation energy functional

    Theoretical Chemistry Accounts, Vol. 111, Núm. 1, pp. 1-17

2001

  1. New approach to the design of density functionals

    Journal of Chemical Physics, Vol. 114, Núm. 5, pp. 2022-2026

1998

  1. Improvement of multiconfigurational wave functions and energies by correlation energy functionals

    Journal of Physical Chemistry A, Vol. 102, Núm. 52, pp. 10900-10902

  2. 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

  1. 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

  1. Applicability to atoms of a large set of correlation energy functinals

    International Journal of Quantum Chemistry, Vol. 52, Núm. 4, pp. 1027-1038

1992

  1. A simple, reliable and efficient scheme for automatic numerical integration

    Computer Physics Communications, Vol. 70, Núm. 2, pp. 271-284

  2. Results of the correlation energy functionals versus the wavefunction type

    Journal of Molecular Structure: THEOCHEM, Vol. 254, Núm. C, pp. 1-11

1991

  1. A density functional for the correlation energy, deduced in the framework of the correlation factor approach

    International Journal of Quantum Chemistry, Vol. 40, Núm. 1, pp. 23-32

1990

  1. On the accuracy of correlation energy calculated by the correlation factor method: first- and second-row atoms

    Theoretica Chimica Acta, Vol. 77, Núm. 3, pp. 207-212

1989

  1. DENSITY FUNCTIONALS AND CHEMICAL-BOND, DIATOMIC-MOLECULES

    JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, Vol. 86, Núm. 4, pp. 853-859

1988

  1. Estimation of minima in 1A1 states of the ozone molecule

    International Journal of Quantum Chemistry, Vol. 34, Núm. 4, pp. 375-383

  2. THEORETICAL-STUDY OF THE RELATIVE STABILITY OF THE ROTATIONAL CONFORMERS OF 2-ISOPROPENYL 1-2,3-DIHYDROBENZOFURANE

    ANALES DE QUIMICA SERIE A-QUIMICA FISICA Y QUIMICA TECNICA

  3. Theoretical study of the stability of species ABH3(ALi...Ne)

    Journal of Molecular Structure: THEOCHEM, Vol. 166, Núm. C, pp. 293-299

1987

  1. ELECTRONIC CORRELATION, ANALYSIS-METHODS OF FUNCTIONAL DENSITY AND OF CORRELATION FACTOR - OPEN SEELL ATOMIC SYSTEMS

    ANALES DE QUIMICA SERIE A-QUIMICA FISICA Y QUIMICA TECNICA, Vol. 83, Núm. 3, pp. 272-278