Publications (51) Publications de CARMEN PIQUERAS GARCIA

2013

  1. Evidence for an intermediate in the methylation of CB11H 12- with methyl triflate: Comparison of electrophilic substitution in cage boranes and in arenes

    ChemPlusChem, Vol. 78, Núm. 9, pp. 1174-1183

2012

  1. Measured and calculated oxidation potentials of 1-X-12-Y-CB 11Me 10 - anions

    Inorganic Chemistry, Vol. 51, Núm. 9, pp. 5128-5137

2011

  1. A theoretical study of semiclassic models: Toward a quantum mechanical representation of chemical processes

    International Journal of Quantum Chemistry, Vol. 111, Núm. 2, pp. 263-271

2008

  1. GridQTC: A desktop client for the computational chemistry grid infrastructure

    Proceedings - The 2nd International Conference on Advanced Engineering Computing and Applications in Sciences, ADVCOMP 2008

  2. Interpretation of the electronic spectra of four disilanes

    Journal of Physical Chemistry A, Vol. 112, Núm. 50, pp. 13095-13101

  3. Molecular Inorganic Silicon Chemistry: Electronic Excitation in Decamethyl-n-tetrasilane

    Organosilicon Chemistry VI: From Molecules to Materials (Wiley-VCH Verlag GmbH), pp. 348-354

2007

  1. Electronic excitation in a syn-tetrasilane: 1,1,2,2,3,3, 4,4-octamethyltetrasilacyclopentane

    Theoretical Chemistry Accounts, Vol. 118, Núm. 1, pp. 81-87

  2. Electronic excitations of 1,4-disilyl-substituted 1,4-disilabicycloalkanes: A MS-CASPT2 study of the influence of cage size

    Journal of Physical Chemistry A, Vol. 111, Núm. 14, pp. 2804-2810

  3. Rotational spectra of gauche perfluoro-n-butane, C4F10; perfluoro-iso-butane, (CF3)3CF; and tris(trifluoromethyl)methane, (CF3)3CH

    Journal of Molecular Spectroscopy, Vol. 242, Núm. 2, pp. 129-138

  4. Scope and limitations of Baird's theory on triplet state aromaticity: Application to the tuning of singlet-triplet energy gaps in fulvenes

    Chemistry - A European Journal, Vol. 13, Núm. 24, pp. 6998-7005

2006

  1. MS-CASPT2 analysis of the UV thermochromism of octamethyltrisilane

    Molecular Physics, Vol. 104, Núm. 5-7, pp. 1107-1112

2005

  1. Z/E-photoisomerizations of olefins with 4nπ- or (4n + 2)π-electron substituents: Zigzag variations in olefin properties along the T1 state energy surfaces

    Journal of Organic Chemistry, Vol. 70, Núm. 23, pp. 9495-9504

2004

  1. Fulvenes, fulvalenes, and azulene: Are they aromatic chameleons?

    Journal of the American Chemical Society, Vol. 126, Núm. 43, pp. 13938-13939

2003

  1. The transoid, ortho, and gauche conformers of decamethyl-n-tetrasilane, n-Si4Me10: Electronic transitions in the multistate complete active space second-order perturbation theory description

    Journal of Physical Chemistry A, Vol. 107, Núm. 23, pp. 4661-4668

2002

  1. Conformational effects on the ultraviolet absorption spectrum of n-Tetrasilane: Multistate complete active space second-order perturbation theory treatment

    Journal of Physical Chemistry A, Vol. 106, Núm. 42, pp. 9868-9873

  2. Initial reaction steps in the condensed-phase decomposition of propellants

    Proceedings of the Combustion Institute, Vol. 29, Núm. 2, pp. 2863-2871

  3. Multiconfigurational second-order perturbation calculation of the electronic absorption spectrum of trisilane, Si3H8

    Molecular Physics, Vol. 100, Núm. 6, pp. 747-756

2001

  1. Thermochemical analysis of the OH + C2H4→ C2H4OH reaction using accurate theoretical methods

    Journal of Molecular Structure: THEOCHEM, Vol. 537, Núm. 1, pp. 199-212

2000

  1. Identification of novel small molecule ligands that bind to tetanus toxin

    Chemical Research in Toxicology, Vol. 13, Núm. 5, pp. 356-362

1997

  1. An ab initio analysis of the electronic structure and harmonic frequencies of nickel porphyrin

    Theoretical Chemistry Accounts, Vol. 97, Núm. 1-4, pp. 81-87