Publications

Alarcón, J; Aucejo, R; Albelda, MT; Alves, S; Clares, MP; García-España, E; Lodeiro, C; Marchin, KL; Parola, AJ; Pina, F; De Melo, JS; Soriano, C
"Fluorescent type II materials from naphthylmethyl polyamine precursors"
Supramol. Chem. 16 2004 | 10.1080/10610270412331317512 Anane, H; El Houssame, S; El Guerraze, A; Jarid, A; Boutalib, A; Nebot-Gil, I; Tomás, F
"Ab initio molecular orbital study of the substituent effect on ammonia and phosphine-borane complexes"
Theochem-J. Mol. Struct. 709 2004 | 10.1016/j.theochem.2003.06.001 Arenas, JF; Otero, JC; Peláez, D; Soto, J; Serrano-Andrés, L
"Multiconfigurational second-order perturbation study of the decomposition of the radical anion of nitromethane"
J. Chem. Phys. 121 2004 | 10.1063/1.1772357 Armentano, D; De Munno, G; Mastropietro, TF; Julve, M; Lloret, F
"A novel supramolecular assembly in an iron(III) compound exhibiting magnetic ordering at 70 K"
Chem. Commun. 2004 | 10.1039/b402055c Armentano, D; De Munno, G; Mastropietro, TF; Proserpio, DM; Julve, M; Lloret, F
"The cation as a tool to get spin-canted three-dimensional iron(III) networks"
Inorg. Chem. 43 2004 | 10.1021/ic049345z Arnó, M; Picher, MT; Domingo, LR; Andrés, J
"Understanding the nature of the molecular mechanisms associated with the competitive Lewis acid catalyzed [4+2] and [4+3] cycloadditions between arylidenoxazolone systems and cyclopentadiene:: A DFT analysis"
Chem.-Eur. J. 10 2004 | 10.1002/chem.200400277 Arnó, M; Zaragozá, RJ; Domingo, LR
"The nucleophilic addition of nitrones to carbonyl compounds:: insights on the nature of the mechanism of the L-proline induced asymmetric reaction from a DFT analysis"
Tetrahedron-Asymmetry 15 2004 | 10.1016/j.tetasy.2004.03.031 Arroyo, P; Picher, MT; Domingo, LR
"The domino reaction between 4,6-dinitrobenzofuroxan and cyclopentadiene. Insights on the nature of the molecular mechanism"
Theochem-J. Mol. Struct. 709 2004 | 10.1016/j.theochem.2003.10.072 Aurell, MJ; Domingo, LR; Pérez, P; Contreras, R
"A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using DFT-based reactivity indexes"
Tetrahedron 60 2004 | 10.1016/j.tet.2004.09.057 Berlinguette, CP; Dragulescu-Andrasi, A; Sieber, A; Galán-Mascarós, JR; Güdel, HU; Achim, C; Dunbar, KR
"A charge-transfer-induced spin transition in the discrete cyanide-bridged complex {[Co(tmphen)2]3[Fe(CN)6]2}"
J. Am. Chem. Soc. 126 2004 | 10.1021/ja039451k Berridge, R; Serebryakov, IM; Skabara, PJ; Ortí, E; Viruela, R; Pou-Amérigo, R; Coles, SJ; Hursthouse, MB
"A new series of ?-extended tetrathiafulvalene derivatives incorporating fused furanodithiino and thienodithiino units:: a joint experimental and theoretical study"
J. Mater. Chem. 14 2004 | 10.1039/b404545a Boudalis, AK; Donnadieu, B; Nastopoulos, V; Clemente-Juan, JM; Mari, A; Sanakis, Y; Tuchagues, JP; Perlepes, SP
"A nonanuclear iron(II) single-molecule magnet"
Angew. Chem.-Int. Edit. 43 2004 | 10.1002/anie.200353147 Carranza, J; Sletten, J; Brennan, C; Lloret, F; Cano, J; Julve, M
"Mono-, di- and trinuclear 2,3,5,6-tetrakis(2-pyridyl)pyrazine (tppz)-containing copper(II) complexes: syntheses, crystal structures and magnetic properties"
Dalton Trans. 2004 | 10.1039/b412034p Carranza, J; Sletten, J; Lloret, F; Julve, M
"Structural analysis and magnetic properties of the copper(II) dicyanamide complexes [Cu2(dmphen)2(dca)4], [Cu(dmphen)(dca)(NO3)]n and [Cu(4,4?-dmbpy)(H2O)(dca)2] (dca = dicyanamide; dmphen=2,9-dimethyl-1,10-phenanthroline; 4,4?-dmbpy=4,4?-dimethyl-2,2?-bipyridine)"
Inorg. Chim. Acta 357 2004 | 10.1016/j.ica.2004.01.044 Casado, J; Pappenfus, TM; Mann, KR; Ortí, E; Viruela, PM; Milián, B; Hernández, V; Navarrete, JTL
"Spectroscopic and theoretical study of the molecular and electronic structures of a terthiophene-based quinodimethane"
ChemPhysChem 5 2004 | 10.1002/cphc.200300963 Clares, MP; Aguilar, J; Aucejo, R; Lodeiro, C; Albelda, MT; Pina, F; Lima, JC; Parola, AJ; Pina, J; de Melo, JS; Soriano, C; García-España, E
"Synthesis and H+, Cu2+, and Zn2+ coordination behavior of a bis(fluorophoric) bibrachial lariat aza-crown"
Inorg. Chem. 43 2004 | 10.1021/ic049694t Clemente-Juan, JM; Coronado, E; Forment-Aliaga, A; Galán-Mascarós, JR; Giménez-Saiz, C; Gómez-García, CJ
"A new heptanuclear cobalt(II) cluster encapsulated in a novel heteropolyoxometalate topology:: Synthesis, structure, and magnetic properties of [CO7(H2O)2(OH)2P2W25O94]16-"
Inorg. Chem. 43 2004 | 10.1021/ic0354872 Coronado, E; Day, P
"Magnetic molecular conductors"
Chem. Rev. 104 2004 | 10.1021/cr030641n Coronado, E; Forment-Aliaga, A; Gaita-Ariño, A; Giménéz-Saiz, C; Romero, FM; Wernsdorfer, W
"Polycationic Mn12 single-molecule magnets as electron reservoirs with S>10 ground states"
Angew. Chem.-Int. Edit. 43 2004 | 10.1002/anie.200460282 Coronado, E; Galán-Mascarós, JR; Giménez-Saiz, C; Gómez-García, CJ; Martínez-Ferrero, E; Almeida, M; Lopes, EB
"Metallic conductivity in a polyoxovanadate radical salt of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF):: Synthesis, structure, and physical characterization of ?-(BEDT-TTF)5[H3V10O28]•4H2O"
Adv. Mater. 16 2004 | 10.1002/adma.200304773 Coronado, E; Galán-Mascarós, JR; Giménez-Saiz, C; Gómez-García, CJ; Martínez-Ferrero, E; Almeida, M; Lopes, EB; Capelli, SC; Llusar, RM
"New conducting radical salts based upon Keggin-type polyoxometalates and perylene"
J. Mater. Chem. 14 2004 | 10.1039/b402630f Coronado, E; Galán-Mascarós, JR; Gómez-García, CJ; Martínez-Ferrero, E; van Smaalen, S
"Incommensurate nature of the multilayered molecular ferromagnetic metals based on bis(ethylenedithio)tetrathiafulvalene and bimetallic oxalate complexes"
Inorg. Chem. 43 2004 | 10.1021/ic049424a Coronado, E; Galán-Mascarós, JR; Gómez-García, CJ; Murcia-Martínez, A; Canadell, E
"A chiral molecular conductor:: Synthesis, structure, and physical properties of [ET]3[Sb2(L-tart)2]•CH3CN (ET = Bis(ethylendithio)tetrathiafulvalene;: L-tart = (2R,3R)-(+)-tartrate)"
Inorg. Chem. 43 2004 | 10.1021/ic049257e Coronado, E; Galán-Mascarós, JR; Murcia-Martínez, A; Romero, FM; Tarazón, A
"Multifuctionality in molecular conductors and magnets"
139 2004 Coronado, E; Giménez-Saiz, C; Gómez-García, CJ; Capelli, SC
"Metallic conductivity down to 2K in a polyoxometalate-containing radical salt of BEDO-TTF"
Angew. Chem.-Int. Edit. 43 2004 | 10.1002/anie.200453985 Costero, AM; Villarroya, JP; Gil, S; Martínez-Máñez, R; Gaviña, P
"pH-dependent ligands as carriers in transport experiments"
C. R. Chim. 7 2004 | 10.1016/j.crci.2003.08.013 Costes, JP; Clemente-Juan, JM; Dahan, F; Milon, J
"Unprecedented (Cu2Ln)n complexes (Ln = Gd3+, Tb3+):: A new single chain magnet"
Inorg. Chem. 43 2004 | 10.1021/ic048921o Cuesta, IG; Jartín, RS; de Merás, AS; Lazzeretti, P
"Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes.: II.: Furo-furan isomers"
J. Chem. Phys. 120 2004 | 10.1063/1.1650326 Cuesta, IG; Pedersen, TB; Koch, H; de Merás, AMKS
"Polarizabilities of small annulenes from Cholesky CC2 linear response theory"
Chem. Phys. Lett. 390 2004 | 10.1016/j.cplett.2004.04.012 Cuevas, A; Chiozzone, R; Kremer, C; Suescun, L; Mombrú, A; Armentano, D; De Munno, G; Lloret, F; Cano, J; Faus, J
"Rhenium(IV)-copper(II) heterobimetallic complexes with a bridge malonato ligand.: Synthesis, crystal structure, and magnetic properties"
Inorg. Chem. 43 2004 | 10.1021/ic0493853 Curreli, S; Deplano, P; Mercuri, ML; Pilia, L; Serpe, A; Schlueter, JA; Whited, MA; Geiser, U; Coronado, E; Gómez-García, CJ; Canadell, E
"Synthesis, crystal structure, and physical properties of (BEDT-TTF)[Ni(tdas)2] (BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene; tdas=1,2,5-thiadiazole-3,4-dithiolate):: First monomeric [Ni(tdas)2]- monoanion"
Inorg. Chem. 43 2004 | 10.1021/ic035079y Delgado, FS; Hernández-Molina, M; Sanchi, J; Ruiz-Pérez, C; Rodríguez-Martín, Y; López, T; Lloret, F; Julve, M
"Synthesis, crystal structure and magnetic properties of two-dimensional malonato-bridged cobalt(II) and nickel(II) compounds"
Crystengcomm 6 2004 | 10.1039/b403640a Delgado, FS; Sanchiz, J; Ruiz-Pérez, C; Lloret, F; Julve, M
"Protonated malonate:: the influence of the hydrogen bonds on the magnetic behaviour"
Crystengcomm 6 2004 | 10.1039/b406529h Díaz, MC; Illescas, BM; Martín, N; Viruela, R; Viruela, PM; Ortí, E; Brede, O; Zilbermann, I; Guldi, DM
"Highly conjugated p-quinonoid ?-extended tetrathiafulvalene derivatives:: A class of highly distorted electron donors"
Chem.-Eur. J. 10 2004 | 10.1002/chem.200305555 Domingo, LR
"Why do electron-deficient dienes react rapidly in diels-alder reactions with electron-deficient ethylenes? A density functional theory analysis"
Eur. J. Org. Chem. 2004 2004 | 10.1002/ejoc.20040522 Domingo, LR; Pérez, P; Contreras, R
"Reactivity of the carbon-carbon double bond towards nucleophilic additions.: A DFT analysis"
Tetrahedron 60 2004 | 10.1016/j.tet.2004.06.003 Domingo, LR; Picher, MT
"A DFT study of the Huisgen 1,3-dipolar cycloaddition between hindered thiocarbonyl ylides and tetracyanoethylene"
Tetrahedron 60 2004 | 10.1016/j.tet.2004.04.024 El Haskouri, J; Cabrera, S; Guillem, C; Latorre, J; Beltrán, A; Marcos, MD; Gómez-García, CJ; Beltrán, D; Amorós, P
"One-pot synthesis of superparamagnetic CoO-MCM-41 nanocomposites with uniform and highly dispersed magnetic nanoclusters"
Eur. J. Inorg. Chem. 2004 | 10.1002/ejic.200300886 El-Himri, A; Nuñez, P; Sapiña, F; Ibáñez, R; Beltrán, A; Martinez-Agudo, JM
"Synthesis of new molybdenum-tungsten, vanadium-tungsten and vanadium-molybdenum-tungsten oxynitrides from freeze-dried precursors"
J. Solid State Chem. 177 2004 | 10.1016/j.jssc.2004.04.010 Estevan, F; Lahuerta, P; Lloret, J; Pérez-Prieto, J; Werner, H
"Stereoselective synthesis and catalytic behavior of rhodium(II) compounds with metalated chiral phospholanes as ligands"
Organometallics 23 2004 | 10.1021/om030596+ Evangelisti, S; Guihéry, N; Leininger, T; Malrieu, JP; Maynau, D; Ruiz, JVP; Suaud, N; Angeli, C; Cimiraglia, R; Calzado, CJ
"Local orbitals for quasi-degenerate systems"
Theochem-J. Mol. Struct. 709 2004 | 10.1016/j.theochem.2003.12.054 Feliz, M; Llusar, R; Uriel, S; Vicent, C; Coronado, E; Gómez-García, CI
"Cubane-type Mo3CoS4 molecular clusters with three different metal electron populations:: Structure, reactivity and their use in the synthesis of hybrid charge-transfer salts"
Chem.-Eur. J. 10 2004 | 10.1002/chem.200400020 Frutos, LM; Castaño, O; Andrés, JL; Merchán, M; Acuña, AU
"A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces:: The transfer reaction from ?,?* triplet donors to 1,3,5,7-cyclooctatetraene"
J. Chem. Phys. 120 2004 | 10.1063/1.1631418 Galán-Mascarós, JR; Thétiot, F; Triki, S; Pala, JS; Dunbar, KR
"A two-dimensional magnetic architecture with bridging polynitrile and 2,2-bipyrimidine ligands"
J. Phys. IV 114 2004 | 10.1051/jp4:2004114148 Galet, A; Muñoz, MC; Martínez, V; Real, JA
"Supramolecular isomerism in spin crossover networks with aurophilic interactions"
Chem. Commun. 2004 | 10.1039/b409974e Garcia, Y; Niel, V; Muñoz, MC; Real, JA
"Spin crossover in 1D, 2D and 3D polymeric Fe(II) networks"
Top. Curr. Chem. 233 2004 | 10.1007/b95408 García-España, E
"Polyamines containing aromatic fragments as anion receptors."
Abstr. Pap. Am. Chem. Soc. 227 2004 García-España, E; Gaviña, P; Latorre, J; Soriano, C; Verdejo, BA
"CO2 fixation by copper(II) complexes of a terpyridinophane aza receptor"
J. Am. Chem. Soc. 126 2004 | 10.1021/ja039577h García-Terán, JP; Castillo, O; Luque, A; García-Couceiro, U; Román, P; Lloret, F
"One-dimensional oxalato-bridged Cu(II), Co(II), and Zn(II) complexes with purine and adenine as terminal ligands"
Inorg. Chem. 43 2004 | 10.1021/ic049569h Gaspar, AB; Ksenofontov, V; Martinez, V; Muñoz, MC; Real, JA; Gütlich, P
"A novel dinuclear fell spin-crossover complex based on a 2,2-bipyrimidine bridge ligand:: [Fe(CH3bipy)(NCS)2]2bpym"
Eur. J. Inorg. Chem. 2004 | 10.1002/ejic.200400586 Gaspar, AB; Muñoz, MC; Real, JA
"Clathration effects on the interpenetration in the 2D (4,4) coordination polymer {[Fe(4,4?-bipy)(dca)2]•bt}"
Inorg. Chem. Commun. 7 2004 | 10.1016/j.inoche.2004.05.005 González, R; Chiozzone, R; Kremer, C; Guerra, F; De Munno, G; Lloret, F; Julve, M; Faus, J
"Magnetic studies on hexahalorhenate(IV) salts of ferrocenium cations [Fe(C5R5)2]2[ReX6] (R = H, CH3; X = Cl, Br, I)"
Inorg. Chem. 43 2004 | 10.1021/ic030302c Hamdach, A; El Hadrami, EM; Hajji, C; Zaballos-García, E; Sepulveda-Arques, J; Zaragozá, RJ
"Experimental and theoretical DFT study of the reaction of 3-amino-1,2-diols with dichloromethane and paraformaldehyde"
Tetrahedron 60 2004 | 10.1016/j.tet.2004.07.090 Hamdach, A; El Hadrami, EM; Testa, ML; Gil, S; Zaballos-García, E; Sepúlveda-Arques, J; Arroyo, P; Domingo, LR
"Novel examples of the N-methyl effect on cyclisations of N-Boc derivatives of amino alcohols.: A theoretical study"
Tetrahedron 60 2004 | 10.1016/j.tet.2004.10.038 Jiménez, MC; Stiriba, SE; Tormos, R; Pérez-Prieto, J; Miranda, MA
"Stereoselectivity in the triplet decay of chiral benzophenone-naphthalene bichromophoric systems"
Photochem. Photobiol. Sci. 3 2004 | 10.1039/b308195h Junquera-Hernández, JM; Sánchez-Marín, J; Bendazzoli, GL; Evangelisti, S
"Full configuration interaction calculation of Be3"
J. Chem. Phys. 120 2004 | 10.1063/1.1695328 Junquera-Hernández, JM; Sánchez-Marín, J; Bendazzoli, GL; Evangelisti, S
"Full configuration interaction calculation of singlet excited states of Be3"
J. Chem. Phys. 121 2004 | 10.1063/1.1792152 Koch, H; Pedersen, TB; de Merás, AS
"Using decompositions in electronic structure methods to obtain reduced scaling."
Abstr. Pap. Am. Chem. Soc. 228 2004 Ksenofontov, V; Gaspar, AB; Niel, V; Reiman, S; Real, JA; Gütlich, P
"On the nature of the plateau in two-step dinuclear spin-crossover complexes"
Chem.-Eur. J. 10 2004 | 10.1002/chem.200305275 Lancaster, T; Blundell, SJ; Pratt, FL; Coronado, E; Galán-Mascarós, JR
"Magnetic order and local field distribution in the hybrid magnets [FeCp*2][MnCr(ox)3] and [CoCp*2][FeFe(ox)3]:: a muon spin relaxation study"
J. Mater. Chem. 14 2004 | 10.1039/b403173c Lescouezec, R; Vaissermann, J; Toma, LM; Carrasco, R; Lloret, F; Julve, M
"mer-[FeIII(bpca)(CN)3]-:: A new low-spin iron(III) complex to build heterometallic ladder-like chains"
Inorg. Chem. 43 2004 | 10.1021/ic030284z Levchenko, GG; Zubov, EE; Varyukhin, VN; Gaspar, AB; Real, JA
"Quantum tunneling of magnetization under pressure in the high-spin Mn12 molecular system"
J. Phys. Chem. B 108 2004 | 10.1021/jp048446f Llusar, R; Uriel, S; Vicent, C; Clemente-Juan, JM; Coronado, E; Gómez-García, CJ; Braïda, B; Canadell, E
"Single-component magnetic conductors based on MO3S7 trinuclear clusters with outer dithiolate ligands"
J. Am. Chem. Soc. 126 2004 | 10.1021/ja0474244 Martí, S; Andrés, J; Moliner, V; Silla, E; Tuñón, I; Bertrán, J
"A comparative study of claisen and cope Rearrangements catalyzed by chorismate mutase.: An insight into enzymatic efficiency:: Transition state stabilization or substrate preorganization?"
J. Am. Chem. Soc. 126 2004 | 10.1021/ja0369156 Martí, S; Roca, M; Andrés, J; Moliner, V; Silla, E; Tuñón, I; Bertrán, J
"Theoretical insights in enzyme catalysis"
Chem. Soc. Rev. 33 2004 | 10.1039/b301875j Mercuri, ML; Curreli, S; Deplano, P; Pilia, L; Serpe, A; Trogu, EF; Schlueter, JA; Coronado, E; Gómez-García, C
"Molecular materials with conducting and magnetic properties based on ET and [M(tdaS)2]x- dithiolenes"
J. Phys. IV 114 2004 | 10.1051/jp4:2004114101 Milián, B; Pou-Amérigo, R; Viruela, R; Ortí, E
"A theoretical study of neutral and reduced tetracyano-p-quinodimethane (TCNQ)"
Theochem-J. Mol. Struct. 709 2004 | 10.1016/j.theochem.2003.09.011 Milián, B; Pou-Amérigo, R; Viruela, R; Ortí, E
"On the electron affinity of TCNQ"
Chem. Phys. Lett. 391 2004 | 10.1016/j.cplett.2004.04.102 Ochando-Pardo, M; Nebot-Gil, I; González-Lafont, A; Lluch, JM
"Rate constants for the hydrogen abstractions in the OH-initiated oxidation of glycolaldehyde.: A variational transition-state theory calculation"
J. Phys. Chem. A 108 2004 | 10.1021/jp031363z Palii, AV; Ostrovsky, SM; Klokishner, SI; Tsukerblat, BS; Berlinguette, CP; Dunbar, KR; Galán-Mascarós, JR
"Role of the orbitally degenerate Mn(III) ions in the single-molecule magnet behavior of the cyanide cluster {[MnII(tmphen)2]3(MnIII(CN)6]2} (tmphen = 3,4,7,8-tetramethyl-1,10-phenanthroline)"
J. Am. Chem. Soc. 126 2004 | 10.1021/ja046771a Pardo, E; Bernot, K; Juive, M; Lloret, F; Cano, J; Ruiz-García, R; Pasán, J; Ruiz-Pérez, C; Ottenwaelder, X; Journaux, Y
"Self-assembly and magnetic properties of a double-propeller octanuclear copper(II) complex with a meso-helicate-type metallacryptand core"
Chem. Commun. 2004 | 10.1039/b316081e Pardo, E; Morales-Osorio, I; Julve, M; Lloret, F; Cano, J; Ruiz-García, R; Pasán, J; Ruiz-Pérez, C; Ottenwaelder, X; Journaux, Y
"Magnetic anisotropy of a high-spin octanuclear nickel(II) complex with a meso-helicate core"
Inorg. Chem. 43 2004 | 10.1021/ic048965x Pardo, E; Ruiz-García, R; Lloret, F; Faus, J; Julve, M; Journaux, Y; Delgado, F; Ruiz-Pérez, C
"Cobalt (II)-copper(II) bimetallic chains as a new class of single-chain magnets"
Adv. Mater. 16 2004 | 10.1002/adma.200400253 Pascu, M; Lloret, F; Avarvari, N; Julve, M; Andruh, M
"Ferromagnetic coupling through spin polarization in the hexanuclear [MnII3CUII3] complex"
Inorg. Chem. 43 2004 | 10.1021/ic0493651 Pedersen, TB; de Merás, AMJS; Koch, H
"Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions"
J. Chem. Phys. 120 2004 | 10.1063/1.1705575 Pedersen, TB; Koch, H; Boman, L; de Merás, AMJS
"Origin invariant calculation of optical rotation without recourse to London orbitals"
Chem. Phys. Lett. 393 2004 | 10.1016/j.cplett.2004.06.065 Peiró-García, J; Nebot-Gil, I
"An ab initio study on the mechanism of the F+O3 ? FO+O2 reaction:: comparative reactivity study along the isoelectronic NH2, OH and F radicals series"
Chem. Phys. Lett. 391 2004 | 10.1016/j.cplett.2004.05.004 Pérez-Prieto, J; Galian, RE; Miranda, MA; Catalina, F; Martín-Vargas, N; López-Ortiz, F
"Benzo[d]-1,2-oxaphospholes as precursors of stabilized C-centered radicals"
Org. Lett. 6 2004 | 10.1021/ol036345e Pérez-Prieto, J; Lahoz, A; Boscá, F; Martinez-Mañez, R; Miranda, MA
"Stereodifferentiation in the decay of triplets and biradicals involved in intramolecular hydrogen transfer from phenols or indoles to ?,?* aromatic ketones"
J. Org. Chem. 69 2004 | 10.1021/jo0356199 Pérez-Prieto, J; Stiriba, SE; Boseá, F; Lahoz, A; Domingo, LR; Monti, S; Miranda, MA
"Geometrical effects on the intramolecular quenching of ?,?* aromatic ketones by phenols and indoles"
J. Org. Chem. 69 2004 | 10.1021/jo048973v Pérez-Prieto, J; Stiriba, SE; González-Béjar, M; Domingo, LR; Miranda, MA
"Diels-alder reaction between indoles and cyclohexadienes photocatalyzed by ?,?* aromatic ketones"
Org. Lett. 6 2004 | 10.1021/ol048520c Pitarch-Ruiz, J; Evangelisti, S; Maynau, D
"Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones"
Int. J. Quantum Chem. 97 2004 | 10.1002/qua.10766 Pitarch-Ruiz, J; Evangelisti, S; Maynau, D
"Ab initio study of the C60+Nasystem"
Theochem-J. Mol. Struct. 681 2004 | 10.1016/j.theochem.2004.05.021 Ramírez, FJ; Tuñón, I; Silla, E
"Amino acid chemistry in solution:: structural properties and vibrational dynamics of serine using density functional theory and a continuum solvent model"
Chem. Phys. 303 2004 | 10.1016/j.chemphys.2004.05.007 Ramírez-Ramírez, VM; Peiró-García, J; Nebot-Gil, I
"Theoretical study of the OH addition to the ?-pinene"
Chem. Phys. Lett. 391 2004 | 10.1016/j.cplett.2004.04.089 Real, JA; Gaspar, AB; Muñoz, MC; Gütlich, P; Ksenofontov, V; Spiering, H
"Bipyrimidine-bridged dinuclear iron(II) spin crossover compounds"
Top. Curr. Chem. 233 2004 | 10.1007/b13534 Ruiz-Pérez, C; Lorenzo-Luis, P; Hernández-Molina, M; Laz, MM; Delgado, FS; Gili, P; Julve, M
"1,2,4,5-benzenetetracarboxylic acid and 4,4?-bipyridine as ligands in designing low-dimensional coordination polymers"
Eur. J. Inorg. Chem. 2004 | 10.1002/ejic.200400217 Ruiz-Pérez, C; Lorenzo-Luis, PA; Hernández-Molina, M; Laz, MM; Gili, P; Julve, M
"Supramolecular loop-chain network of pillared layers via 4,4?-bipyridine"
Cryst. Growth Des. 4 2004 | 10.1021/cg034133i Ruiz-Pernía, JJ; Silla, E; Tuñón, I; Martí, S; Moliner, V
"Hybrid QM/MM potentials of mean force with interpolated corrections"
J. Phys. Chem. B 108 2004 | 10.1021/jp049633g Santana, MD; García, G; Julve, M; Lloret, F; Pérez, J; Liu, M; Sanz, F; Cano, J; López, G
"Oxamidate-bridged dinuclear five-coordinate nickel(II) complexes:: A magneto-structural study"
Inorg. Chem. 43 2004 | 10.1021/ic030050f Slagt, MQ; Stiriba, SE; Kautz, H; Gebbink, RJMK; Frey, H; van Koten, G
"Optically active hyperbranched polyglycerol as scaffold for covalent and noncovalent immobilization of platinum(II) NCN-pincer complexes. Catalytic application and recovery"
Organometallics 23 2004 | 10.1021/om030603u Soriano, A; Silla, E; Tuñón, I; Martí, S; Moliner, V; Bertrán, J
"Electrostatic effects in enzyme catalysis:: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenase"
Theor. Chem. Acc. 112 2004 | 10.1007/s00214-004-0592-1 Suaud, N; Gaita-Ariño, A; Clemente-Juan, JM; Coronado, E
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