Milian, B; Pou-Amerigo, R; Viruela, R; Orti, E.
"A theoretical study of neutral and reduced tetracyano-p-quinodimethane (TCNQ)".
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004) 709, 97-102 .
Anane, H; El Houssame, S; El Guerraze, A; Jarid, A; Boutalib, A; Nebot-Gil, I; Tomas, F.
"Ab initio molecular orbital study of the substituent effect on ammonia and phosphine-borane complexes" .
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004) 709, 103-107 .
Torrens, F.
"Table of periodic properties of fullerenes based on structural parameters".
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004) 709, 135-142.
Veryazov, V; Widmark, PO; Serrano-Andres, L; Lindh, R; Roos, BO.
" 2MOLCAS as a development platform for quantum chemistry software".
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004) 100 , 626-635 .
Ponce, YM; Diz, HG; Zaldivar, VR; Torrens, F; Castro, EA.
"3D-chiral
quadratic indices of the 6 molecular pseudograph's atom adjacency
matrix' and their application to central chirality codification:
classification of ACE inhibitors and prediction of sigma-receptor
antagonist activities". BIOORGANIC & MEDICINAL CHEMISTRY (2004) 12,
5331-5342
Ponce, YM; Perez, MAC; Zaldivar, VR; Diaz, HG; Torrens, F.
"
A new topological descriptors based model for predicting intestinal
epithelial transport of drugs in caco-2 cell culture". JOURNAL OF
PHARMACY AND PHARMACEUTICAL SCIENCES (2004) 7 , 186-199
Junquera-Hernandez, JM; Sanchez-Marin, J; Bendazzoli, GL; Evangelisti, S.
" Full configuration interaction calculation of singlet excited states of Be-3".
JOURNAL OF CHEMICAL PHYSICS (2004) 121, 7103-7109
Torrens, F.
" Effect of size and deformation on polarizabilities of carbon nanotubes from atomic increments".
FUTURE GENERATION COMPUTER SYSTEMS (2004) 20, 763-772 .
Torrens, F.
" A comparative study of O-2, CO and CN binding to heme-IX protein models".
MOLECULES (2004) 9, 632-649 .
Castro, EA; Torrens, F; Toropov, AA; Nesterov, IV; Nabiev, OM.
"QSAR
modeling anti-HIV-1 activities by optimization of correlation weights
of local graph invariants". MOLECULAR SIMULATION (2004) 30, 691-696 .
Berridge, R; Serebryakov, IM; Skabara, PJ; Orti, E; Viruela, R;
Pou-Amerigo, R; Coles, SJ; Hursthouse, MB .
"A
new series of pi-extended tetrathiafulvalene derivatives incorporating
fused furanodithiino and thienodithiino units: a joint experimental and
theoretical study".
JOURNAL OF MATERIALS CHEMISTRY (2004) 14, 2822-2830.
Arenas, JF; Otero, JC; Pelaez, D; Soto, J; Serrano-Andres, L.
"Multiconfigurational
second-order perturbation study of the decomposition of the radical
anion of nitromethane" . JOURNAL OF CHEMICAL PHYSICS (2004) 121,
4127-4132.
Torrens,
"F. Nature of O-2, CO, and CN binding to hemoprotein models".
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004) 99, 963-971.
Torrens, F.
"Nature of O-2, CO, and CN binding to hemoprotein models (vol 99, pg 963, (2004))" .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004) 99, 981-981
Velasco, AA; Martin, I; Pitarch-Ruiz, J; Sanchez-Marin, J.
"
MRSDCI vertical excitation energies and MQDO intensities for electronic
transitions to Rydberg states in H2S" . JOURNAL OF PHYSICAL CHEMISTRY A
(2004) 108, 6724-6729.
Torrens, F.
"An improved force field for O-2, CO and CN binding to metalloporphyrins ".
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY (2004) 49, 37-46.
Milian, B; Pou-Amerigo, R; Viruela, R; Orti, E.
"On the electron affinity of TCNQ" .
CHEMICAL PHYSICS LETTERS (2004) 391, 148-151 .
Ramirez-Ramirez, VM; Peiro-Garcia, J; Nebot-Gil, I.
"Theoretical study of the OH addition to the beta-pinene".
CHEMICAL PHYSICS LETTERS (2004) 391, 152-156 .
Peiro-Garcia, J; Nebot-Gil, I.
"An
ab initio study on the mechanism of the F+O-3 -> FO+O-2 reaction:
comparative reactivity study along the isoelectronic NH2, OH and F
radicals series" .
CHEMICAL PHYSICS LETTERS (2004) 391, 195-199.
Ochando-Pardo, M; Nebot-Gil, I; Gonzalez-Lafont, A; Lluch, JM.
"Rate
constants for the hydrogen abstractions in the OH-initiated oxidation
of glycolaldehyde. A variational transition-state theory calculation".
JOURNAL OF PHYSICAL CHEMISTRY A (2004) 108, 5117-5125 .
Junquera-Hernandez, JM; Sanchez-Marin, J; Bendazzoli, GL; Evangelisti, S.
"Full configuration interaction calculation of Be-3".
JOURNAL OF CHEMICAL PHYSICS (2004) 120, 8405-8411 .
Torrens,
"F.
Effect of type, size and deformation on the polarizability of carbon
nanotubes from atomic increments". NANOTECHNOLOGY (2004) 15, S259-S264
.
Casado, J; Pappenfus, TM; Mann, KR; Orti, E; Viruela, PM; Milian, B; Hernandez, V; Navarrete, JTL. "Spectroscopic and theoretical study of the molecular and electronic structures of a terthiophene-based quinodimethane".
CHEMPHYSCHEM (2004) 5, 529-539.
Diaz, MC; Illescas, BM; Martin, N; Viruela, R; Viruela, PM; Orti, E; Brede, O; Zilbermann, I; Guldi, DM.
"
Highly conjugated p-quinonoid pi-extended tetrathiafulvalene
derivatives: A class of highly distorted electron donors" . CHEMISTRY-A
EUROPEAN JOURNAL (2004) 10, 2067-2077
Toropov, AA; Nabiev, OM; Duchowicz, P; Castro, EA; Torrens, F.
"QSPR
modeling of hydrocarbon dipole moments by means of correlation
weighting of local graph invariants" . JOURNAL OF THEORETICAL &
COMPUTATIONAL CHEMISTRY (2003) 2, 139-146.
Cuesta, IG; Jartin, RS; de Meras, AS; Lazzeretti, P.
"
Current density maps, magnetizability, and nuclear magnetic shielding
tensors of bis-heteropentalenes. II. Furo-furan isomers". JOURNAL OF
CHEMICAL PHYSICS (2004) 120, 6542-6550.
Torrens, F.
"A chemical index inspired by biological plastic evolution: Valence-isoelectronic series of aromatics".
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004) 44, 575-581 .
Boronat, M; Viruela, PM; Corma, A.
"Reaction
intermediates in acid catalysis by zeolites: Prediction of the relative
tendency to form alkoxides or carbocations as a function of hydrocarbon
nature and active site structure".
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004) 126, 3300-3309 .
Torrens, F.
"Table of periodic properties of fullerenes based on structural parameters".
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004) 44, 60-67.
Frutos, LM; Castano, O; Andres, JL; Merchan, M; Acuna, AU.
"A
theory of nonvertical triplet energy transfer in terms of accurate
potential energy surfaces: The transfer reaction from pi,pi(*) triplet
donors to 1,3,5,7-cyclooctatetraene".
JOURNAL OF CHEMICAL PHYSICS (2004) 120, 1208-1216
Rubio, M; Merchan, M; Pou-Amerigo, R; Orti, E.
" The low-lying excited states of 2,2 '-bithiophene: A theoretical análisis".
CHEMPHYSCHEM (2003) 4, 1308-1315 .
Torrens, F.
"Structural, chemical topological, electrotopological and electronic structure hypotheses" .
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2003) 6, 801-809.
Serrano-Andrés, L; Merchán, M .
" Spectroscopy: Applications ".
ENCYCLOPEDIA OF COMPUTATIONAL CHEMISTRY, Eds. Schleyer, PvR et al, Wiley, Chichester (2004) .
Serrano-Andrés, L; Merchán, M .
"Vida y Luz: una Perspectiva Químico-Cuántica" .
ANALES DE QUÍMICA (2004) 100, 16-31.
I. García Cuesta, T. Pedersen, H. Koch and A.M. Sánchez de Merás .
"Polarizabilities of small annulenes from Cholesky CC2 linear response theory".
CHEMICAL PHYSICS LETTERS (2004) 390 , 170-175
I. García Cuesta, R. Soriano Jartín, A.M. Sánchez de Merás, P. Lazzeretti.
"Current
Density Maps, Magnetizability and Nuclear Magnetic Shielding Tensors of
Bis-Heteropentalenes. III Thieno-thiophene isomers". MOLECULAR PHYSICS
(2004).
R. Soriano Jartín, I. García Cuesta, A.M. Sánchez de Merás, P. Lazzeretti .
"Can
aromaticity be connected with molecular polarizability? A theoretical
study of benzene isomers and five-membered heterocyclic molecules"
J. COMP. METH. SCI. ENG. (2004) 4.
Torrens, F.
"Periodic Table of Carbon Nanotubes Based on the Chiral Vector" .
INTERNET ELECTRONIC JOURNAL OF MOLECULAR DESIGN (2004) 3, 514-527.
Torrens, F .
"Valence topological charge-transfer indices for dipole moments" .
MOLECULAR DIVERSITY (2004) 8, 365-370.
Marrero Ponce, Y; Nodarse, D; González Díaz, H; Ramos de Armas, R.;
Romero Zaldivar, V; Torrens, F; Castro, EA .
" Nucleic acid quadratic indices of the macromolecular graph's nucleotides adjacency matrix . Modeling of footprints after the interaction of paromomycin with the HIV–1 Y- RNA packaging region".
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCE (2004) 5, 276-293 .
Marrero Ponce, Y; Castillo Garit, JA; Torrens, F; Romero Zaldivar, V; Castro, EA .
"Atom, atom-type, and total linear indices of the molecular pseudograph's atom adjacency matrix: Application to QSPR/QSAR of organic compounds". MOLECULES (2004) 9, 1100-1123 .
Marrero Ponce, Y; Medina Marrero, R; Castro, EA; Ramos de Armas, R;
González Díaz, H; Romero Zaldivar, V; Torrens.
"Protein quadratic indices of the macromolecular pseudograph's a-carbon atom adjacency matrix . 1. Prediction of arc repressor alanine-mutant's stability" . MOLECULES (2004) 9, 1124-1147.
Torrens, F .
" Valence topological charge-transfer indices for dipole moments: Percutaneous enhancers" .
MOLECULES (2004) 9, 1222-1235
Torrens, F .
"Fractal dimension of transdermal-delivery drug models" .
LEBANESE SCIENCE JOURNAL (2004) 5, 61-70.
Torrens, F .
"Calculation of partition coefficients of single-wall carbon nanotubes".
Lipophilicity III , Kramer, SD, Ed., ETH, Zurich, 2004, pp. 1-18.
Torrens, F .
"Calculations on solvents and co-solvents of single-wall carbon nanotubes: Cyclo pyranoses. Synthetic Organic Chemistry VIII" , Seijas, JA, Vázquez Tato MP, Lin, SK, Eds., Universidad de Santiago de Compostela, Santiago de Compostela, 2004, pp. 1-16
Pedersen, TB; Sánchez de Merás, AM; Koch, H .
"Polarizability
and optical rotation calculated from CC2 linear response theory using
Cholesky decompositions" . JOURNAL OF CHEMICAL PHYSICS (2004) 120,
8887-8897.
Pedersen, TB; Koch,H ; Boman, L Sánchez de Merás, AM .
"Origin invariant calculation of optical rotation without recourse to London orbitals".
CHEMICAL PHYSICS LETTERS (2004) 393, 319-326