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Mesitylthio-oligothiophenes in various redox states. Molecular and
electronic views as offered by spectroscopy and theory".INTERNATIONAL
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Wartelle, C; Viruela, PM; Viruela, R; Orti, E; Sauvage, FX; Levillain, E; Le Derf, F; Salle, M.
"A study by spectroelectrochemical FTIR and density functional theory calculations of the
reversible complexing ability of an electroactive tetrathiafulvalene crown".
JOURNAL OF PHYSICAL CHEMISTRY A (2005) 109, 1188-1195.
Sandin, P; Martinez-Grau, A; Sanchez, L; Seoane, C; Pou-Amerigo, R; Orti, E; Martin, N.
"The first spiroconjugated TTF- and TCNQ-type molecules: A new class of electroactive systems?"
ORGANIC LETTERS (2005) 7, 295-298.
Rubio, M; Merchan, M; Orti, E.
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A theoretical study on the low-lying excited states of 2,2 ': 5 ',2
''-terthiophene and 2,2 ':5 ',2 '': 5 '',2 '''-quaterthiophene".
CHEMPHYSCHEM (2005) 6, 1357-1368.
Milian, B; Pou-Amerigo, R; Merchan, M; Orti, E.
" Theoretical study of the electronic excited states of tetracyanoethylene and its radical anion"
CHEMPHYSCHEM (2005) 6, 503-510.
Cembran, A; Gonzalez-Luque, R; Altoe, P; Merchan, M; Bernardi, F; Olivucci, M; Garavelli, M.
"Structure,
spectroscopy, and spectral tuning of the gas-phase retinal chromophore:
The beta-ionone "handle" and alkyl group effect".
JOURNAL OF PHYSICAL CHEMISTRY A (2005) 109, 6597-6605.
Merchan, M; Serrano-Andres, L; Robb, MA; Blancafort, L.
"Triplet-state formation along the ultrafast decay of excited singlet cytosine",
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005) 127, 1820-1825.
Serrano-Andres, L; Merchan, M; Lindh, R.
"Computation of conical intersections by using perturbation techniques".
JOURNAL OF CHEMICAL PHYSICS (2005) 122, 104107.
Serrano-Andres, L; Merchan, M.
"Quantum chemistry of the excited state: 2005 overview" .
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005) 729, 99-108 .
Oliva, JM; Azenha, EMDG; Burrows, HD; Coimbra, R; de Melo, JSS; Canle,
ML; Fernandez, MI; Santaballa, JA; Serrano-Andres, L.
" On the low-lying excited states of sym-triazine-based herbicides".
CHEMPHYSCHEM (2005) 6, 306-314.
Ramirez-Ramirez, VM; Nebot-Gil, I.
"Theoretical
study of the formation reaction of the methyl vinyl ketone: A
conformational approach". INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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Ochando-Pardo, M; Nebot-Gil, I; Gonzalez-Lafont, A; Lluch, JM.
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Pressure dependence in the methyl vinyl ketone plus OH and methacrolein
plus OH oxidation reactions: An electronic structure study"
CHEMPHYSCHEM (2005) 6, 1567-1573.
Ramirez-Ramirez, VM; Nebot-Gil, I.
"Fate of several hydroxyalkyl isoprene radicals: Formation of hydroxycarbonyl compounds".
CHEMICAL PHYSICS LETTERS (2005) 406, 404-408.
Ochando-Pardo, M; Nebot-Gil, I; Gonzalez-Lafont, A; Lluch,JM.
"Enthalpies of formation of isoprene's major oxidation byproducts".
CHEMICAL PHYSICS LETTERS (2005) 409, 255-259
Ramirez-Ramirez, VM; Nebot-Gil, I.
"Theoretical study of the OH addition to the endocyclic and exocyclic double bonds of the d-limonene"
CHEMICAL PHYSICS LETTERS (2005) 409 23-28.
Torrens, F.
"Calculations on solvents and co-solvents of single-wall carbon nanotubes:
cyclopyranoses". NANOTECHNOLOGY (2005) 16, 5 Sp. Iss. SI S181-S189.
Torrens,F.
" Valence topological charge-transfer indices for reflecting polarity: Correction for heteromolecules".
MOLECULES (2005) 10, 334-345.
Torrens, F; Abad, C; Codoner, A; Garcia-Lopera, R; Campos, A.
" Interaction of polyelectrolytes with oppositely charged micelles studied by fluorescence and liquid
chromatography". EUROPEAN POLYMER JOURNAL (2005) 41, 1439-1452.
Torrens, F.
" Calculations on cyclopyranoses as co-solvents of single-wall carbon nanotubes."
MOLECULAR SIMULATION (2005) 31, 107-114.
Marrero-Ponce, Y; Medina-Marrero, R; Torrens, F; Martinez, Y; Romero-Zaldivar, V; Castro, EA.
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fingerprints: a promising approach for modeling of antibacterial
activity".
BIOORGANIC & MEDICINAL
CHEMISTRY (2005) 13, 2881-2899.
Marrero-Ponce, Y; Medina-Marrero, R; Castillo-Garit, JA; Romero-Zaldivar, V; Torrens, F; Castro, EA.
"Protein
linear indices of the 'macromolecular pseudograph alpha-carbon atom
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Marrero-Ponce, Y; Castillo-Garit, JA; Olazabal, E; Serrano, HS;
Morales, A; Castanedo, N; Ibarra-Velarde, F; Huesca-Guillen, A;
Sanchez, AM; Torrens, F; Castro, EA.
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Atom, atom-type and total molecular linear indices as a promising
approach for bioorganic and medicinal chemistry: theoretical and
experimental assessment of a novel method for virtual screening and
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Multistate active spaces from local CAS-SCF molecular orbitals: The
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Cuesta, IG; Jartin, RS; De Meras, A; Lazzeretti, P
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Current density maps, magnetizability, and nuclear magnetic shielding
tensors of bis-heteropentalenes. III. Thieno-thiophene isomers".
MOLECULAR PHYSICS (2005) 103, 789-801.
Rizzo, A; Cappelli, C; Junquera-Hernandez, JM; Sanchez de Meras, AMJ;
Sanchez-Marin, J; Wilson, DJD; Helgaker, T.
"A computational study of some electric and magnetic properties of gaseous BF3 and BCl3".
JOURNAL OF CHEMICAL PHYSICS (2005) 123, 114307.
Cuesta, IG; Ligabue, A; de Meras, AS; Lazzeretti, P.
"The ring-current model of the paratropic pentalene molecule".
CHEMICAL PHYSICS LETTERS (2005) 401, 282-287.