Publications

Abad, A; Agulló, C; Cuñat, AC; García, AB; Giménez-Saiz, C
"Synthetic studies on the preparation of oxygenated spongiane diterpenes from carvone"
Tetrahedron 59 2003 | 10.1016/j.tet.2003.10.017 Albelda, MT; Aguilar, J; Alves, S; Aucejo, R; Díaz, P; Lodeiro, C; Lima, JC; García-España, E; Pina, F; Soriano, C
"Potentiometric, NMR, and fluorescence-emission studies on the binding of adenosine 5?-triphosphate (ATP) by open-chain polyamine receptors containing naphthylmethyl and/or anthrylmethyl groups"
Helv. Chim. Acta 86 2003 | 10.1002/hlca.200390253 Alberola, A; Coronado, E; Galán-Mascarós, JR; Giménez-Saiz, C; Gómez-García, CJ
"A molecular metal ferromagnet from the organic donor bis(ethylenedithio)tetraselenafulvalene and bimetallic oxalate complexes"
J. Am. Chem. Soc. 125 2003 | 10.1021/ja035772k Alberola, A; Coronado, E; Galán-Mascarós, JR; Giménez-Saiz, C; Gómez-García, CJ; Martinez-Ferrero, E; Murcia-Martínez, A
"Multifunctionality in hybrid molecular materials:: Design of ferromagnetic molecular metals"
Synth. Met. 135 2003 | 10.1016/S0379-6779(02)00785-3 Alberola, A; Coronado, E; Galán-Mascarós, JR; Giménez-Saiz, C; Gómez-García, CJ; Romero, FM
"Multifunctionality in hybrid molecular materials:: design of ferromagnetic molecular metals and hybrid magnets"
Synth. Met. 133 PII S0379-6779(02)00433-2 2003 | 10.1016/S0379-6779(02)00433-2 Alves, H; Simao, D; Novais, H; Santos, IC; Giménez-Saiz, C; Gama, V; Waerenborgh, JC; Henriques, RT; Almeida, M
"(n-Bu4N)2[Fe(dcbdt)2]2.: Synthesis, crystal structure and magnetic characterisation"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00211-0 Armentano, D; de Munno, G; Guerra, F; Faus, J; Lloret, F; Julve, M
"2,2?-bipyrimidine- and 2,3-bis(2-pyridyl)pyrazine-containing manganese(II) compounds:: structural and magnetic properties"
Dalton Trans. 2003 | 10.1039/b311007a Armentano, D; de Munno, G; Lloret, F; Julve, M; Curély, J; Babb, AM; Lu, JY
"Oxalate and 2,2?-bipyrimidine as bis-chelating ligands in the honeycomb layered compound {[Fe2(bpym)(ox)2]•5H2O}n"
New J. Chem. 27 2003 | 10.1039/b207241f Arnó, M; Domingo, LR
"Theozyme for antibody aldolases.: Characterization of the transition-state analogue"
Org. Biomol. Chem. 1 2003 | 10.1039/b209636f Barberis, M; Pérez-Prieto, J
"Enantioselective synthesis of sabina ketone"
Tetrahedron Lett. 44 2003 | 10.1016/S0040-4039(03)01629-0 Berlinguette, CP; Vaughn, D; Cañada-Vilalta, C; Galán-Mascarós, JR; Dunbar, KR
"A trigonal-bipyramidal cyanide cluster with single-molecule-magnet behavior:: Synthesis, structure, and magnetic properties of {[MnII(tmphen)2]3[MnIII(CN)6]2}"
Angew. Chem.-Int. Edit. 42 2003 | 10.1002/anie.200250479 Berski, S; Andrés, J; Silvi, B; Domingo, LR
"The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms.: A density functional study of the Diels-Alder reaction between ethylene and 1,3-butadiene"
J. Phys. Chem. A 107 2003 | 10.1021/jp030272z Bieger, L; Estevan, F; Lahuerta, P; Lloret, J; Pérez-Prieto, J; Sanaú, M; Siguero, N; Stiriba, SE
"Reaction of tris(2-thienyl)phosphine with dirhodium(II) acetate.: Orthometalation of a heteroaromatic ?-system and an unusual ring rearrangement"
Organometallics 22 2003 | 10.1021/mo020976f Borin, AC; Serrano-Andrés, L; Ludwig, V; Canuto, S
"Theoretical absorption and emission spectra of 1H- and 2H-benzotriazole"
Phys. Chem. Chem. Phys. 5 2003 | 10.1039/b310702g Borrás-Almenar, JJ; Coronado, E; Clemente-Juan, JM; Palii, AV; Tsukerblat, BS
"Problem of the magnetic anisotropy in orbitally degenerate exchange and mixed-valence clusters"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00208-0 Boukheddaden, K; Linares, J; Codjovi, E; Varret, F; Niel, V; Real, JA
"Dynamical Ising-like model for the two-step spin-crossover systems"
J. Appl. Phys. 93 2003 | 10.1063/1.1540038 Cacheiro, JL; Fernández, B; Pedersen, TB; Koch, H
"Theoretical absorption spectrum of the Ar-CO van der Waals complex"
J. Chem. Phys. 118 2003 | 10.1063/1.1570812 Calatayud, ML; Sletten, J; Castro, I; Julve, M; Seitz, G; Mann, K
"Dithiosquarate (dtsq) complexes of nickel(II).: Syntheses and crystal structures of [Ni(phen)2(1,2-dtsq)]•3.SH2O, [Ni(phen)2(1,3-dtsq)] and [Ni(tren)(1,2-dtsq)] [phen=1,10-phenanthroline; tren=tris(2-aminoethyl)amine]"
Inorg. Chim. Acta 353 2003 | 10.1016/S0020-1693(03)00221-4 Campos-Fernández, CS; Galán-Mascarós, JR; Smucker, BW; Dunbar, KR
"Synthesis, X-ray studies and magnetic properties of dinuclear NiII and CuII complexes bridged by the azo-2,2?-bipyridine ligand"
Eur. J. Inorg. Chem. 2003 Carranza, J; Brennan, C; Sletten, J; Clemente-Juan, JM; Lloret, F; Julve, M
"Crystal structures and magnetic properties of 2,3,5,6-tetrakis(2-pyridyl)pyrazine (tppz)-containing copper(II) complexes"
Inorg. Chem. 42 2003 | 10.1021/ic030244v Carranza, J; Brennan, C; Sletten, J; Vangdal, B; Rillema, P; Lloret, F; Julve, M
"Syntheses, crystal structures and magnetic properties of new oxalato-, croconato- and squarato-containing copper(II) complexes"
New J. Chem. 27 2003 | 10.1039/b301212n Casado, J; Pappenfus, TM; Mann, KR; Milián, B; Ortí, E; Viruela, PM; Delgado, MCR; Hernández, V; Navarrete, JTL
"UV-Vis, IR, Raman and theoretical characterization of a novel quinoid oligothiophene molecular material"
J. Mol. Struct. 651 PII S0022-2860(02)00691-9 2003 | 10.1016/S0022-2860(02)00691-9 Casaso, J; Pappenfus, TM; Miller, LL; Mann, KR; Ortí, E; Viruela, PM; Pou-Amérigo, R; Hernández, V; Navarrete, JTL
"Nitro-functionalized oligothiophenes as a novel type of electroactive molecular material:: Spectroscopic, electrochemical, and computational study"
J. Am. Chem. Soc. 125 2003 | 10.1021/ja027835p Chadim, M; Díaz, P; García-España, E; Hodacova, J; Junk, PC; Latorre, J; Llinares, JM; Soriano, C; Zavada, J
"Copper(II) and Zn(II) coordination chemistry of tetraaza[n]cyclophanes"
New J. Chem. 27 2003 | 10.1039/b303470d Chiozzone, R; González, R; Kremer, C; De Munno, G; Armentano, D; Lloret, F; Julve, M; Faus, J
"Heterobimetallic oxalato-bridged MIIReIV complexes (M = Mn, Fe, Co, Ni):: Synthesis, crystal structure, and magnetic properties"
Inorg. Chem. 42 2003 | 10.1021/ic0205942 Clemente-Juan, JM; Coronado, E; Gaita-Ariño, A
"Magnetic polyoxometalates"
98 2003 Clemente-León, M; Coronado, E; Forment-Aliaga, A; Amorós, P; Ramírez-Castellanos, J; González-Calbet, JM
"Incorporation of Mn12 single molecule magnets into mesoporous silica"
J. Mater. Chem. 13 2003 | 10.1039/b310408g Clemente-León, M; Coronado, E; Forment-Aliaga, A; Martínez-Agudo, JM; Amorós, P
"Mn12 single-molecule magnets incorporated into mesoporous MCM-41 silica"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00227-4 Clemente-León, M; Coronado, E; Forment-Aliaga, A; Romero, FM
"Organized assemblies of magnetic clusters"
C. R. Chim. 6 2003 | 10.1016/S1631-0748(03)00121-8 Clemente-León, M; Coronado, E; Giménez-Saiz, C; Gómez-García, CJ
"Hybrid materials based on polyoxometalates with solid state properties"
98 2003 Climent, T; González-Luque, R; Merchán, M
"Theoretical analysis of the excited states in maleimide"
J. Phys. Chem. A 107 2003 | 10.1021/jp0225572 Coronado, E; Forment-Aliaga, A; Galán-Mascarós, JR; Giménez-Saiz, C; Gómez-García, CJ; Martinéz-Ferrero, E; Nuez, A; Romero, FM
"Multifunctional molecular materials"
Solid State Sci. 5 2003 | 10.1016/S1293-2558(03)00116-X Coronado, E; Forment-Aliaga, A; Gaviña, P; Romero, FM
"Copper(I) pseudorotaxane monolayers assembled on gold electrodes"
Inorg. Chem. 42 2003 | 10.1021/ic034797h Coronado, E; Galán-Mascarós, JR; Giménez-Saiz, C; Gómez-García, CJ; Martínez-Agudo, JM; Martínez-Ferrero, E
"Magnetic properties of hybrid molecular materials based on oxalato complexes"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00191-8 Coronado, E; Galán-Mascarós, JR; Giménez-Saiz, C; Gómez-García, CJ; Ruiz-Pérez, C
"Hybrid organic/inorganic molecular materials formed by tetrathiafulvalene radicals and magnetic trimeric clusters of dimetallic oxalate-bridged complexes:: The series (TTF)4{MII(H2O)2[MIII(ox)3]2}•nH2O (MII = Mn, Fe, Co, Ni, Cu and Zn; MIII = Cr and Fe; ox = C2O42-)"
Eur. J. Inorg. Chem. 2003 | 10.1002/ejic.200200589 Coronado, E; Giménez, MC; Gómez-García, CJ; Romero, FM
"Synthesis, crystal structure and magnetic properties of [Cr2CU2(bpy)4(ox)5]•2H2O.: An oxalato-bridged heterometallic tetramer"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00462-5 Coronado, E; Giménez-López, MC; Gimenez-Saiz, C; Martínez-Agudo, JM; Romero, FM
"Synthesis, structure and magnetic properties of iron (II), cobalt (II) and nickel (II) complexes of 2,6-bis(pyrazol-3-yl)pyridine and paramagnetic counterions"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00242-0 Coronado, E; Giménez-Saiz, C; Martínez-Agudo, JM; Nuez, A; Romero, FM; Stoeckli-Evans, H
"Design of chiral magnets:: cyanide-bridged bimetallic assemblies based on cyclohexane-1,2-diamine"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00192-X Coronado, E; Giménez-Saiz, C; Nicolas, M; Romero, FM; Rusanov, E; Stoeckli-Evans, H
"Synthesis, crystal structures and electronic properties of imidazoline nitroxide radicals bearing active groups in electropolymerisation"
New J. Chem. 27 2003 | 10.1039/b208762f Coronado, E; Giménez-Saiz, C; Nuez, A; Sánchez, V; Romero, FM
"Stoichiometric control of the magnetic properties in copper(II) cyano-bridged bimetallic complexes"
Eur. J. Inorg. Chem. 2003 | 10.1002/ejic.200300641 Coronado, E; Klokishner, S; Reu, O; Tsukerblat, B
"A pseudo-Jahn-Teller model of the photochromic effect in sodium nitroprusside"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00172-4 Coronado, E; Klokishner, S; Reu, O; Tsukerblat, B
"Pseudo-Jahn-Teller origin of the metastable states in sodium nitroprusside"
44 2003 | 10.1016/S0065-3276(03)44028-8 Coronado, E; Palacio, F; Veciana, J
"Molecule-Based Magnetic Materials"
Angew. Chem.-Int. Edit. 42 2003 | 10.1002/anie.200390487 Costero, AM; Villarroya, JP; Gil, S; Gaviña, P; de Arellano, MCR
"Synthesis of a new pH-dependent ligand:: Conformational and complexation studies"
Supramol. Chem. 15 2003 | 10.1080/1061027031000116001 Cuesta, IG; Jartín, RS; de Merás, AS; Lazzeretti, P
"Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes.: I.: Di-hydro-pyrrolo-pyrrole isomers"
J. Chem. Phys. 119 2003 | 10.1063/1.1599337 Delgado, FS; Sanchiz, J; Ruiz-Pérez, C; Lloret, F; Julve, M
"Design of high-dimensional copper(II) malonate complexes with exo-polydentate N-donor ligands"
Inorg. Chem. 42 2003 | 10.1021/ic034422w Delgado, FS; Sanchiz, J; Ruiz-Pèrez, C; Lloret, F; Julve, M
"High-dimensional malonate-based materials:: Synthesis, crystal structures and magnetic properties of [M2(mal)2(L)(H2O)2]n•n(H2O) M = Zn(II), Co(II); H2mal = malonic acid, L = pyrimidine, pyrazine"
Crystengcomm 5 2003 | 10.1039/b305356c Domingo, LR; Andrés, J
"Enhancing reactivity of carbonyl compounds via hydrogen-bond formation.: A DFT study of the hetero-Diels-Alder reaction between butadiene derivative and acetone in chloroform"
J. Org. Chem. 68 2003 | 10.1021/jo030156s Domingo, LR; Aurell, MJ; Pérez, P; Contreras, R
"Origin of the synchronicity on the transition structures of polar Diels-Alder reactions.: Are these reactions [4+2] processes?"
J. Org. Chem. 68 2003 | 10.1021/jo020714n Domingo, LR; Gil, S; Parra, M; Sáez, JA; Torres, M
"Experimental and theoretical investigations for the tandem alkvlation-isomerization reactions between unsaturated carboxylic acids and allyl halides"
Tetrahedron 59 2003 | 10.1016/S0040-4020(03)01028-7 Domingo, LR; Pérez, P; Contreras, R
"Electronic contributions to the ?p parameter of the Hammett equation"
J. Org. Chem. 68 2003 | 10.1021/jo030072j Domingo, LR; Zaragozá, RJ; Williams, RM
"Studies on the biosynthesis of paraherquamide A and VM99955.: A theoretical study of intramolecular Diels-Alder cycloaddition"
J. Org. Chem. 68 2003 | 10.1021/jo020564g Faulmann, C; Rivière, E; Dorbes, S; Senocq, F; Coronado, E; Cassoux, P
"Ferromagnetism in [Mn(Cp*)2]+-derived complexes:: the miraculous stacking in [Mn(Cp*)2][Ni(dmit)2]"
Eur. J. Inorg. Chem. 2003 | 10.1002/ejic.200300087 Forment-Aliaga, A; Coronado, E; Feliz, M; Gaita-Ariño, A; Llusar, R; Romero, FM
"Cationic Mn12 single-molecule magnets and their polyoxometalate hybrid salts"
Inorg. Chem. 42 2003 | 10.1021/ic034407r Frutos, LM; Castaño, O; Merchán, M
"Theoretical determination of the singlet ? singlet and singlet ? triplet electronic spectra, lowest ionization potentials, and electron affinity of cyclooctatetraene"
J. Phys. Chem. A 107 2003 | 10.1021/jp030193n Galán-Mascarós, JR; Dunbar, KR
"A self-assembled 2D molecule-based magnet:: The honeycomb layered material {Co3Cl4(H2O)2[Co(Hbbiz)3]2}"
Angew. Chem.-Int. Edit. 42 2003 | 10.1002/anie.200250152 Galet, A; Niel, V; Muñoz, MC; Real, JA
"Synergy between spin crossover and metallophilicity in triple interpenetrated 3D nets with the NbO structure type"
J. Am. Chem. Soc. 125 2003 | 10.1021/ja0377347 Gaspar, AB; Ksenofontov, V; Real, JA; Gütlich, P
"Coexistence of spin-crossover and antiferromagnetic coupling phenomena in the novel dinuclear Fe(II) complex [Fe(dpa) (NCS)2]2bpym"
Chem. Phys. Lett. 373 2003 | 10.1016/S0009-2614(03)00560-8 Gaspar, AB; Muñoz, MC; Moliner, N; Ksenofontov, V; Levchenko, G; Gütlich, P; Real, JA
"Polymorphism and pressure driven thermal spin crossover phenomenon in [Fe(abpt)2(NCX)2] (X = S, and Se):: Synthesis, structure and magnetic properties"
Mon. Chem. 134 2003 | 10.1007/s00706-002-0508-5 González, R; Chiozzone, R; Kremer, C; De Munno, G; Nicolò, F; Lloret, F; Julve, M; Faus, J
"Magnetic studies on hexaiodorhenate(IV) salts of univalent cations.: Spin canting and magnetic ordering in K2[Rel6] with Tc=24 K"
Inorg. Chem. 42 2003 | 10.1021/ic020531j González-Luque, R; Merchán, M; Rubio, M; Serrano-Andrés, L; Roos, BO; Miranda, MA
"A theoretical analysis of the excited states in 2-benzoylthiophene"
Mol. Phys. 101 2003 | 10.1080/0026897031000109392 González-Luque, R; Serrano-Andrés, L; Merchán, M; Fülscher, MP
"Theoretical characterization of the absorption spectra of phenanthrene and its radical cation"
Theor. Chem. Acc. 110 2003 | 10.1007/s00214-003-0470-2 Herrera, JM; Bleuzen, A; Dromzée, Y; Julve, M; Lloret, F; Verdaguer, M
"Crystal structures and magnetic properties of two octacyanotungstate(IV) and (V)-cobalt(II) three-dimensional bimetallic frameworks"
Inorg. Chem. 42 2003 | 10.1021/ic034188+ Jaglicic, Z; Jeromen, A; Trontelj, Z; Mihailovic, D; Arcon, D; Remskar, M; Mrzel, A; Dominko, R; Gaberscek, M; Martinez-Agudo, JM; Gómez-Garcia, CJ; Coronado, E
"Magnetic properties of MoS2 nanotubes doped with lithium"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00181-5 Junquera-Hernández, JM; Sánchez-Marín, J; Pérez-Mondéjar, V; de Merás, AS
"Size-consistent ab initio calculation of the electric quadrupole moment of Cl2"
Chem. Phys. Lett. 378 2003 | 10.1016/S0009-2614(03)01286-7 Klehe, AK; Lauhkin, V; Goddard, PA; Symington, JA; Aghassi, J; Singleton, J; Coronado, E; Galán-Mascarós, JR; Gómez-García, CJ; Gimenez-Saiz, C
"Magnetoresistance studies of the ferromagnetic molecular metal (BEDT-TTF)3[MnCr(C2O4)3] under pressure"
Synth. Met. 133 PII S0379-6779(02)00342-9 2003 | 10.1016/S0379-6779(02)00342-9 Koch, H; de Merás, AS; Pedersen, TB
"Reduced scaling in electronic structure calculations using Cholesky decompositions"
J. Chem. Phys. 118 2003 | 10.1063/1.1578621 Lee, S; Chung, JS; Felker, PM; Cacheiro, JL; Fernández, B; Pedersen, TB; Koch, H
"Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex"
J. Chem. Phys. 119 2003 | 10.1063/1.1628217 Lee, TJ; Dateo, CE; Rubio, M; Roos, BO
"An accurate quartic force field and fundamental frequencies for the ozonide anion: A rare positive anharmonicity for the antisymmetric stretch"
Collect. Czech. Chem. Commun. 68 2003 | 10.1135/cccc20030189 Leo, EA; Delgado, J; Domingo, LR; Espinós, A; Miranda, MA; Tormos, R
"Photogeneration of o-quinone methides from o-cycloalkenylphenols"
J. Org. Chem. 68 2003 | 10.1021/jo034918v Lescouëzec, R; Vaissermann, J; Ruiz-Pérez, C; Lloret, F; Carrasco, R; Julve, M; Verdaguer, M; Dromzee, Y; Gatteschi, D; Wernsdorfer, W
"Cyanide-bridged iron(III)-cobalt(II) double zigzag ferromagnetic chains:: Two new molecular magnetic nanowires"
Angew. Chem.-Int. Edit. 42 2003 | 10.1002/anie.200250243 Maji, TK; Mostafa, G; Clemente-Juan, JM; Ribas, J; Lloret, F; Okamoto, K; Chaudhuri, NR
"Synthesis, crystal structure and magneto-structural correlation of an unusual thiocyanato-bridged nickel(II) compound, [Ni(?-NCS)(dpt)(NCS)]2- [Ni(?-NCS)(dpt)(NCS)]4 [dpt = bis(3-aminopropyl)amine]"
Eur. J. Inorg. Chem. 2003 Mantz, AW; Thibault, F; Cacheiro, JL; Fernandez, B; Pedersen, TB; Koch, H; Valentin, A; Claveau, C; Henry, A; Hurtmans, D
"Argon broadening of the 13CO R(0) and R(7) transitions in the fundamental band at temperatures between 80 and 297 K:: comparison between experiment and theory"
J. Mol. Spectrosc. 222 2003 | 10.1016/S0022-2852(03)00200-5 Martí, S; Andrés, J; Moliner, V; Silla, E; Tuñón, I; Bertrán, J
"Preorganization and reorganization as related factors in enzyme catalysis:: The chorismate mutase case"
Chem.-Eur. J. 9 2003 | 10.1002/chem.200390121 Martínez-Avila, M; Peiró-García, J; Ramírez-Ramírez, VM; Nebot-Gil, I
"Ab initio study on the mechanism of the HCO+O2 ? HO2+CO reaction"
Chem. Phys. Lett. 370 2003 | 10.1016/S0009-2614(03)00106-4 Merchán, M; Serrano-Andrés, L
"Ultrafast internal conversion of excited cytosine via the lowest ??* electronic singlet state"
J. Am. Chem. Soc. 125 2003 | 10.1021/ja0351600 Mihailovic, D; Jaglicic, Z; Arcon, D; Mrzel, A; Zorko, A; Remskar, M; Kabanov, VV; Dominko, R; Gaberscek, M; Gómez-García, CJ; Martínez-Agudo, JM; Coronado, E
"Unusual magnetic state in lithium-doped MoS2 nanotubes -: art. no. 146401"
Phys. Rev. Lett. 90 146401 2003 | 10.1103/PhysRevLett.90.146401 Milián, B; Ortí, E; Hernández, V; Navarrete, JTL; Otsubo, T
"Spectroscopic and theoretical study of push-pull chromophores containing thiophene-based quinonoid structures as electron spacers"
J. Phys. Chem. B 107 2003 | 10.1021/jp0354651 Milián, B; Pou-Amérigo, R; Viruela, R; Ortí, E
"Theoretical study of the molecular structure and the stability of neutral and reduced tetracyanoethylene"
Chem. Phys. Lett. 375 2003 | 10.1016/S0009-2614(03)00853-4 Molnár, G; Niel, V; Real, JA; Dubrovinsky, L; Bousseksou, A; McGarvey, JJ
"Raman spectroscopic study of pressure effects on the spin-crossover coordination polymers Fe(pyrazine)[M(CN)4]•2H2O (M = Ni, Pd, Pt).: First observation of a piezo-hysteresis loop at room temperature"
J. Phys. Chem. B 107 2003 | 10.1021/jp027550z Niel, V; Galet, A; Gaspar, AB; Muñoz, MC; Real, JA
"Cooperative thermal and optical switching of spin states in a new two-dimensional coordination polymer"
Chem. Commun. 2003 | 10.1039/b301806g Niel, V; Gaspar, AB; Muñoz, MC; Abarca, B; Ballesteros, R; Real, JA
"Spin crossover behavior in the iron(II)-2-pyridyl[1,2,3]triazolo[1,5-a]pyridine system:: X-ray structure, calorimetric, magnetic, and photomagnetic studies"
Inorg. Chem. 42 2003 | 10.1021/ic034366z Niel, V; Thompson, AL; Muñoz, MC; Galet, A; Goeta, ASE; Real, JA
"Crystalline-state reaction with allosteric effect in spin-crossover, interpenetrated networks with magnetic and optical bistability"
Angew. Chem.-Int. Edit. 42 2003 | 10.1002/anie.200351853 Palii, AV; Tsukerblat, BS; Coronado, E; Clemente-Juan, JM; Borrás-Almenar, JJ
"Orbitally dependent magnetic coupling between cobalt(II) ions:: The problem of the magnetic anisotropy"
J. Chem. Phys. 118 2003 | 10.1063/1.1555122 Palii, AV; Tsukerblat, BS; Coronado, E; Clemente-Juan, JM; Borrás-Almenar, JJ
"Orbitally dependent kinetic exchange in cobalt(II) pairs:: origin of the magnetic anisotropy"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00207-9 Palii, AV; Tsukerblat, BS; Coronado, E; Clemente-Juan, JM; Borrás-Almenar, JJ
"Microscopic approach to the pseudo-spin-1/2 Hamiltonian for Kramers doublets in exchange coupled Co(II) pairs"
Inorg. Chem. 42 2003 | 10.1021/ic0259686 Pardo, E; Faus, J; Julve, M; Lloret, F; Muñoz, MC; Cano, J; Ottenwaelder, X; Journaux, Y; Carrasco, R; Blay, G; Fernández, I; Ruiz-García, R
"Long-range magnetic coupling through extended ?-conjugated aromatic bridges in dinuclear copper(II) metallacyclophanes"
J. Am. Chem. Soc. 125 2003 | 10.1021/ja030060f Pasán, J; Delgado, FS; Rodríguez-Martín, Y; Hernández-Molina, M; Ruiz-Pérez, C; Sanchiz, J; Lloret, F; Julve, M
"Malonate-based copper(II) coordination compounds:: ferromagnetic coupling controlled by dicarboxylates"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00203-1 Pasán, J; Sanchiz, J; Ruiz-Pérez, C; Lloret, F; Julve, M
"{[Cu(H2O)3][Cu(phmal)2]}n:: a new two-dimensional copper(II) complex with intralayer ferromagnetic interactions (phmal = phenylmalonate dianion)"
New J. Chem. 27 2003 | 10.1039/b304471h Peiró-García, J; Nebot-Gil, I
"Ab initio study of the mechanism of the atmospheric reaction:: NO2+O3?NO3+O2"
J. Comput. Chem. 24 2003 | 10.1002/jcc.10299 Peiró-García, J; Nebot-Gil, I
"Ab initio study on the mechanism of the atmospheric reaction OH+O3?HO2+O2"
ChemPhysChem 4 2003 | 10.1002/cphc.200300654 Peiró-García, J; Nebot-Gil, I; Merchán, M
"An ab initio study on the mechanism of the atmospheric reaction NH2+O3?H2NO+O2"
ChemPhysChem 4 2003 | 10.1002/cphc.200390063 Peiró-García, J; Ramírez-Ramírez, VM; Nebot-Gil, I
"A theoretical ab initio study on the H2NO+O3 reaction"
J. Comput. Chem. 24 2003 | 10.1002/jcc.10287 Pérez, P; Domingo, LR; Aurell, AJ; Contreras, R
"Quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions"
Tetrahedron 59 2003 | 10.1016/S0040-4020(03)00374-0 Pérez-Prieto, J; Galian, RE; Morant-Miñana, MC; Miranda, MA
"Steady-state and time-resolved studies on the formation of skatolyl radicals photosensitized by 2-benzoylthiophene"
Photochem. Photobiol. Sci. 2 2003 | 10.1039/b307346g Pérez-Prieto, J; Stiriba, SE; Moreno, E; Lahuerta, P
"A highly regio-, diastereo- and enantioselective intramolecular cyclopropanation reaction of a racemic ?-diazo ketone catalyzed by chiral ortho-metalated dirhodium(II) compounds"
Tetrahedron-Asymmetry 14 2003 | 10.1016/S0957-4166(02)00870-4 Pitarch-Ruiz, J; Evangelisti, S; Maynau, D
"Localized molecular orbitals for excited states n ? ?* (CO) excitation"
Chem. Phys. Lett. 372 2003 | 10.1016/S0009-2614(03)00334-8 Pitarch-Ruiz, J; Sánchez-Marín, J; Maynau, D
"Vertical spectrum of the C2H2+ system.: An open shell (SC)2-CAS-SDCI study"
J. Comput. Chem. 24 2003 | 10.1002/jcc.10183 Ramírez, FJ; Tuñón, I; Collado, JA; Silla, E
"Structural and vibrational study of the tautomerism of histamine free-base in solution"
J. Am. Chem. Soc. 125 2003 | 10.1021/ja027103x Real, JA; Gaspar, AB; Niel, V; Muñoz, MC
"Communication between iron(II) building blocks in cooperative spin transition phenomena"
Coord. Chem. Rev. 236 PII S0010-8545(02)00220-5 2003 | 10.1016/S0010-8545(02)00220-5 Rodríguez-Martín, Y; Hernández-Molina, M; Sanchiz, J; Ruiz-Pérez, C; Lloret, F; Julve, M
"Crystal structures and magnetic properties of two- and three-dimensional malonato-bridged manganese(II) complexes"
Dalton Trans. 2003 | 10.1039/b300291h Rubio, M; Merchán, M; Pou-Amérigo, R; Ortí, E
"The low-lying excited states of 2,2?-bithiophene:: A theoretical analysis"
ChemPhysChem 4 2003 | 10.1002/cphc.200300790 Ruiz-Pérez, C; Rodríguez-Martín, Y; Hernández-Molina, M; Delgado, FS; Pasán, J; Sanchiz, J; Lloret, F; Julve, M
"Malonic acid:: a multi-modal bridging ligand for new architectures and properties on molecule-based magnets"
Polyhedron 22 2003 | 10.1016/s0277-5387(03)00303-6 Sáez, JA; Arnó, M; Domingo, LR
"Lewis acid-catalyzed [4+3] cycloaddition of 2-(trimethyl silyloxy)acrolein with furan.: Insight on the nature of the mechanism from a DFT analysis"
Org. Lett. 5 2003 | 10.1021/ol035652h Sáez, JA; Arnó, M; Domingo, LR
"A DFT study for the regioselective 1,3-dipolar cycloadditions of nitrile N-oxides toward alkynylboronates"
Tetrahedron 59 2003 | 10.1016/j.tet.2003.09.050 Serrano-Andrés, L; Merchán, M; Jablonski, M
"The electronic spectra of aryl olefins:: A theoretical study of phenylacetylene"
J. Chem. Phys. 119 2003 | 10.1063/1.1594175 Soriano, A; Silla, E; Tuñón, I
"Internal rotation of 1,2-dichloroethane in haloalkane dehalogenase.: A test case for analyzing electrostatic effects in enzymes"
J. Phys. Chem. B 107 2003 | 10.1021/jp034339u Suaud, N; Gaita-Ariño, A; Clemente-Juan, JM; Sánchez-Marín, J; Coronado, E
"Ab initio calculations of the transfer parameters and coulombic repulsion and estimation of their effects on the electron delocalization and magnetic coupling in mixed-valence Keggin polyoxotungstates"
Polyhedron 22 2003 | 10.1016/S0277-5387(03)00307-3 Testa, L; Akssira, M; Zaballos-García, E; Arroyo, P; Domingo, LR; Sepúlveda-Arques, J
"Experimental and theoretical investigations for the regio and stereoselective transformation of trans 1,2,3-trisubstituted aziridines into trans oxazolidin-2-ones"
Tetrahedron 59 PII S0040-4020(02)01565-X 2003 | 10.1016/S0040-4020(02)01565-X Toma, LM; Lescouëzec, R; Lloret, F; Julve, M; Vaissermann, J; Verdaguer, M
"Cyanide-bridged Fe(III)-Co(II) bis double zigzag chains with a slow relaxation of the magnetisation"
Chem. Commun. 2003 | 10.1039/b302182n Torrens, F
"Effect of elliptical deformation on molecular polarizabilities of model carbon nanotubes from atomic increments"
J. Nanosci. Nanotechnol. 3 2003 | 10.1166/jnn.2003.192 Torrens, F
"Characterizing cavity-like spaces in active-site models of zeolites"
Comput. Mater. Sci. 27 2003 | 10.1016/S0927-0256(02)00431-7 Torrens, F
"Valence topological charge-transfer indices for dipole moments"
Theochem-J. Mol. Struct. 621 PII S0166-1280(02)00531-6 2003 | 10.1016/S0166-1280(02)00531-6 Torrens, F
"Effect of elliptical deformation on molecular polarizabilities of model carbon nanotubes from atomic increments"
2003 2003 Tortonda, FR; Pascual-Ahuir, JL; Silla, E; Tuñón, I
"A theoretical study of solvent effects on the conformational equilibria of neutral glycine in aqueous solution"
Theochem-J. Mol. Struct. 623 PII S0166-1280(02)00697-8 2003 | 10.1016/S0166-1280(02)00697-8 Viruela, PM; Viruela, R; Ortí, E; Casado, J; Hernández, V; Navarrete, JTL
"Theoretical description of the Raman spectrum of a vinylene-bridged quaterthiophene oligomer"
J. Mol. Struct. 651 PII 50022-2860(02)00690-7 2003 | 10.1016/S0022-2860(02)00690-7 Wartelle, C; Viruela, R; Viruela, PM; Sauvage, FX; Sallé, M; Ortí, E; Levillain, E; Le Derf, F
"First signals of electrochemically oxidized species of TTF and TTM-TTF:: A study by in situ spectroelectrochemical FTIR and DFT calculations"
Phys. Chem. Chem. Phys. 5 2003 | 10.1039/b307552d Zhao, H; Bazile, MJ; Galán-Mascarós, JR; Dunbar, KR
"A rare-earth metal TCNQ magnet:: Synthesis, structure, and magnetic properties of {[Gd2(TCNQ)5(H2O)9][Gd(TCNQ)4- (H2O)3]}•4H2O"
Angew. Chem.-Int. Edit. 42 2003 | 10.1002/anie.200390259 Total: 118