"2006"

H.J. Bolink, L. Cappelli, E. Coronado, M. Gratzel, E. Orti, R.D. Costa, P.M. Viruela, Md.K. Nazeeruddin . 
"Stable single-layer light-emitting electrochemical cell using 4,7-diphenyl-1,10-phenanthroline-bis(2-phenylpyridine)iridium(III) hexafluorophosphate".
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006) 128, 14786-14787 .

R. Ponce, J. Casado, V. Hernandez, J.T. Lopez Navarrete, E. Orti, P.M. Viruela, B. Milian, S. Hotta, G. Zotti, S. Zecchin, B. Vercelli.
"Magnetic properties of quinoidal oligothiophenes. More than good candidates for ambipolar organic semiconductors?" ADVANCED FUNCIONAL MATERIALS (2006) 16, 531-536.

G. Zotti, S. Zecchin, B. Vercelli, A. Berlin, J. Casado, V. Hernandez, R. Ponce, J.T. Lopez Navarrete, E. Orti, P.M. Viruela, B. Milian.
" Magnetic and conductive properties of quinoidal oligothiophenes"
CHEMISTRY OF MATERIALS (2006) 18, 1539-1545.

M.C. Diaz, B.M. Illescas, N. Martin, I.F. Perepichka, M.R. Bryce, E. Levillain, R. Viruela, E. Orti 
"Electronic interactions in a new p-extended tetrathiafulvalene dimer". 
CHEMISTRY-A EUROPEAN JOURNAL (2006) 12, 2709-2721.

S. Amriou, C. Wang, A.S. Batsanov, M.R. Bryce, D.F. Perepichka, E. Orti, R. Viruela, J. Vidal-Gancedo, C. Rovira. 
"The interplay of inverted redox potentials and aromaticity in the oxidized states of new p-electron donors: 9-(1,3- dithiol-2-ylidene)fluorene and 9-(1,3-dithiol-2-ylidene)thioxanthene derivatives"
CHEMISTRY-A EUROPEAN JOURNAL (2006) 12, 3389-3400.

M. Boronat, A. Corma, M. Renz and P.M. Viruela. 
"Predicting the Activity of single Isolated Lewis Acid sites in Solid Catalysts". 
CHEMISTRY-A EUROPEAN JOURNAL (2006) 12, 7067-7077.

L. Serrano-Andres, M. Merchan y A. C. Borin; 
"Adenine and 2-Aminopurine: Paradigms of Modern Theoretical Photochemistry".
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006) 103, 8691-8696.

L. Serrano-Andres, M. Merchan y A. C. Borin; 
"A Three-State Model for the Photophysics of Adenine".
CHEMISTRY-A EUROPEAN JOURNAL (2006) 12, 6559-6571.

M. Rubio, D. Roca-Sanjuan, M. Merchan y L. Serrano-Andres.
"Determination of the Lowest-Energy Oxidation Site in Nucleotides: 2'-Deoxythymidine 5'-Monophosphate Anion". JOURNAL OF PHYSICAL CHEMISTRY B (2006) 110, 10234-10235.

J. J. Serrano-Perez, L. Serrano-Andres y M. Merchan.
" A Theoretical Insight into the Photophysics of Psoralen". 
JOURNAL OF CHEMICAL PHYSICS (2006) 124, 124502-1 - 124502-7.

D. Roca-Sanjuan, M. Rubio, M. Merchan y L. Serrano-Andres.
" Ab Initio Determination of the Ionization Potentials of DNA and RNA Nucleobases". 
JOURNAL OF CHEMICAL PHYSICS (2006) 125, 084302-1 - 084302-7.

L. Serrano-Andres y M. Merchan. 
"Theoretical CASPT2 Study of the Excited State Double Proton Transfer Reaction in the 7-Azaindole Dimer". CHEMICAL PHYSICS LETTERS (2006) 418, 569-575.

G. Olaso-Gonzalez, M. Merchan y L. Serrano-Andres.
" Ultrafast Electron Transfer in Photosynthesis: Reduced Pheophytin and Quinone Interaction Mediated by Conical Intersections". JOURNAL OF PHYSICAL CHEMISTRY B (2006) 110, 24734-24739.

T. Climent, R. Gonzalez-Luque, M. Merchan y L. Serrano-Andres.
" Theoretical Insight into the Spectroscopy and Photochemistry of Isoalloxazine, the Flavin Core Ring."
JOURNAL OF PHYSICAL CHEMISTRY A (2006) 110, 13584-13590.

G. Olaso-Gonzalez, D. Roca-Sanjuan, L. Serrano-Andres y M. Merchan.
"Toward the Understanding of DNA Fluorescence: The Singlet Excimer of Cytosine".
JOURNAL OF CHEMICAL PHYSICS (2006) 125, 231102-1 - 231102-4.

M. Merchan, R. Gonzalez-Luque, T. Climent, L. Serrano-Andres, E. Rodriguez, M. Reguero y D. Pelaez. 
"Unified Model for the Ultrafast Decay of Pyrimidine Nucleobases".
JOURNAL OF PHYSICAL CHEMISTRY B (2006) 110, 26471-26476.

A. C. Borin, L. Serrano-Andres, V. Ludwig, K. Coutinho y S. Canuto. 
"Theoretical Absorption and Emission Spectra of 2-Aminopurine in Vapor and in Water".
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006) 106, 2564-2577.

J. M. Oliva y L. Serrano-Andres.
" A Computational Study of the Lowest Singlet and Triplet States of Neutral and Dianionic 1,2-Substituted Icosahedral and Octahedral o-Carboranes". 
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006) 27, 524-535.

O. Rubio-Pons, L. Serrano-Andres, D. Burget y P. Jacques.
"A Butterfly-like Motion as a Clue to the Photophysics of Thioxanthone".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2006) 179, 298-304.

L. Serrano-Andres y J. M. Oliva.
"Photochemical Window Mechanism for Atom Release in Carborane Endohedral Boxes: Theoretical Evidence". CHEMICAL PHYSICS LETTERS (2006) 432, 235-239.

V. Ramirez-Ramirez, L. Serrano-Andres, I. Nebot-Gil.
" Is the CH2OH + O2 --> CH2=O + HO2 Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism". THEORETICAL CHEMISTRY ACCOUNTS (2006) 116, 637-640.

J. Pitarch-Ruiz, C.J. Calzado, S. Evangelisti, D. Maynau.
"Reduction of the CI dimension based on the use of local orbitals. Application to conjugated systems and excited states". INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006) 106, 609-622.

A.M. Velasco, J.V. Pitarch Ruiz, A. Sanchez de Meras, J. Sanchez-Marin e I. Martin.
"Lower Rydberg series of methane: A combined coupled cluster linear response and molecular quantum defect orbital calculation". JOURNAL OF CHEMICAL PHYSICS (2006) 124, 124313-1 - 124313-8.

J.M. Junquera-Hernandez, J. Sanchez-Marin.
" Size Consistent Properties From Size-Consistent Self-Consistent Configuration Interaction Coefficients". THEORETICAL CHEMISTRY ACCOUNTS (2006) 116, 700-710.

B Levy, Ph. Millie, F. Spiegelman, J. Sanchez-Marin, N. Guihery. 
"About the Scientific Contribution of Jean-Paul Malrieu". 
THEORETICAL CHEMISTRY ACCOUNTS (2006) 116, 383-389.

F.Faglioni, I. Garcia-Cuesta y P. Lazzeretti.
"Parity violation energy of biomolecules - III: RNA".
CHEMICAL PHYSICS LETTERS (2006) 432, 263-268.

I. Garcia Cuesta, S. Coriani, P. Lazzeretti y A.M. Sanchez de Meras.
"From Pentalene to Dicyclopenta[b,g]naphthalene Or The Change towards Delocalized Structures". CHEMPHYSCHEM (2006) 7, 240-244.

I. Garcia Cuesta, A.M. Sanchez de Meras y P. Lazzeretti.
" Structure, magnetizability and nuclear magnetic shielding tensors of bis heteropentalenes. IV. Dihydro-phospholo phosphole isomers". JOURNAL OF COMPUTATIONAL CHEMISTRY (2006) 27, 344-351.

I. Garcia Cuesta, A.M. Sanchez de Meras y P. Lazzeretti.
" Diatropicity of tetraazanaphthalenes". 
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006) 27, 1980-1989.

I. Garcia Cuesta, J. Sanchez-Marin y A.M. Sanchez de Meras.
" Theoretical study on the structure and electronic spectra of TCNE^-2". 
CHEMPHYSCHEM (2006) 7, 508-513.

F. Aquilante, T.B. Pedersen, A.M. Sanchez de Meras y H.Koch. 
"Fast noniterative orbital localization for large molecules".
JOURNAL OF CHEMICAL PHYSICS (2006) 125, 174101-1 - 174101-1.

G. M. Casanola-Martin, M. T. H. Khan, Y. Marrero-Ponce, A. Ather, M. N. Sultankhodzhaev y F. Torrens. 
"New tyrosinase inhibitors selected by atomic linear indices-based classification models". 
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2006) 16, 324-330.

F. Torrens y G. Castellano.
" Periodic classification of local anaesthetics (procaine analogues)".
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2006) 7, 12-34.

F. Torrens. 
"Calculations of organic-solvent dispersions of single-wall carbon nanotubes".
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006) 106, 712-718.

F. Torrens. 
"Corrigendum: Effect of type, size and deformation on polarizability of carbon nanotubes from atomic increments". NANOTECHNOLOGY (2006) 17, 1541-1541.

Y. Marrero-Ponce, R. Medina Marrero, F. Torrens, Y. Martinez, M. Garcia Bernal, V. Romero Zaldivar, E. A. Castro y R. Grau Abalo.
"Non-stochastic and stochastic linear indices of the molecular pseudograph s atom-adjacency matrix: A novel approach for computational in silico screening and rational selection of new lead antibacterial agents". JOURNAL OF MOLECULAR MODELING (2006) 12, 255-271.

A. Montero-Torres, R. N. Garcia-Sanchez, Y. Marrero-Ponce, Y. Machado-Tugores, J. J. Nogal-Ruiz, A. R. Martinez-Fernandez, V. J. Aran, C. Ochoa, A. Meneses-Marcel y F. Torrens
." Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: Theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds". EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2006) 41, 483-493.

A. Castillo-Garit, Y. Marrero-Ponce y F. Torrens. 
"Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding glubulin binding affinity of the 31 benchmark steroids data set".
BIOORGANIC & MEDICINAL CHEMISTRY (2006) 14, 2398-2408.

F. Torrens y G. Castellano.
"Fractal dimension of active-site models of zeolite catalysts". 
JOURNAL OF NANOMATERIALS (2006) 2006, 1-9.

Y. Marrero-Ponce, A. Meneses-Marcel, J. A. Castillo-Garit, Y. Machado-Tugores, J. A. Escario, A. Gomez Barrio, D. Montero Pereira, J. J. Nogal-Ruiz, V. J. Aran, A. R. Martinez-Fernandez, F. Torrens, R. Rotondo, F. Ibarra-Velarde e Y. J. Alvarado. 
"Predicting antitrichomonal activity: A computational screening using atom-based bilinear indices and experimental proofs". BIOORGANIC & MEDICINAL CHEMISTRY (2006) 14, 6502-6524.

F. Torrens, V. Soria, A. Codoner, C. Abad y A. Campos.
"Compatibility between polystyrene copolymers and polymers in solution via hydrogen bonding". 
EUROPEAN POLYMER JOURNAL (2006) 42, 2807-2823.

F. Torrens, V. Soria, A. Codoner, C. Abad y A. Campos.
"Compatibility between polystyrene copolymers and polymers in solution via hydrogen bonding"
. EUROPEAN POLYMER JOURNAL (2006) 42, 2807-2823.

Y. M. Alvarez-Ginarte, R. Crespo-Otero, Y. Marrero-Ponce, L. A. Montero, J. A. Ruiz-Garcia, A. Padron- Garcia y F. Torrens. 
"Quantitative structure activity relationship of the 4,5a-dihydrotestosterone steroid family".
QSAR & COMBINATORIAL SCIENCE (2006) 25, 881-894.

Y. Marrero-Ponce, F. Torrens, Y. J. Alvarado y R. Rotondo.
"Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals". JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2006) 20, 685-701.

F. Torrens, V. Soria, I. S. Monzo, C. Abad y A. Campos. 
"Treatment of poly(styrene-co-methacrylic acid)/poly(4-vinylpyridine) blends in solution under liquid liquid phaseseparation conditions. A new method for phase-separation data attainment from viscosity measurements". JOURNAL OF APPLIED POLYMER SCIENCE (2006) 102, 5039-5049.