Publications

2005 E. Ruiz, J. Cano and S. Alvarez, «An Fe11 complex showing single-molecule magnet behavior: Theoretical study using density functional methods and Monte Carlo simulations», Polyhedron 2005, 24, 2364-2367. I. Angurell, O. Rossell, M. Seco and E. Ruiz, «Dendrimers containing two metallic layers. Chloride migration from peripheral gold, palladium, or rhodium metals to internal ruthenium atoms», Organometallics 2005, 24, 6365-6373. E. Ruiz, J. Cirera and S. Alvarez, «Spin density distribution in transition metal complexes», Coord. Chem. Rev. 2005, 249, 2649-2660. E. Ruiz, J. Cano and S. Alvarez, «An FeII complex showing single-molecule magnet behavior: Theoretical study using density functional methods and Monte Carlo simulations», Polyhedron 2005, 24, 2364-2367. M. Gomez, S. Jansat, G. Muller, G. Aullon and M. A. Maestro, «Ruthenium complexes containing chiral N-donor ligands as catalysts in acetophenone hydrogen transfer – New amino effect on enantioselectivity», Eur. J. Inorg. Chem. 2005, 4341-4351. G. Rajaraman, E. Ruiz, J. Cano and S. Alvarez, «Theoretical determination of the exchange coupling constants of a single-molecule magnet Fe10 complex», Chem. Phys. Lett. 2005, 415, 6-9. E. Ruiz, S. Alvarez, J. Cano and V. Polo, «About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error», J. Chem. Phys. 2005, 123, 164110. E. C. Brown, J. T. York, W. E. Antholine, E. Ruiz, S. Alvarez and W. B. Tolman, «[Cu3(μ-S)2]3+ clusters supported by N-donor ligands: Progress toward a synthetic model of the catalytic site of nitrous oxide reductase», J. Am. Chem. Soc. 2005, 127, 13752-13753. A. Figuerola, J. Ribas, M. Llunell, D. Casanova, M. Maestro, S. Alvarez and C. Diaz, «Magnetic properties of cyano-bridged Ln3+-M3+ complexes. Part I: Trinuclear complexes (Ln3+ = La, Ce, Pr, Nd, Sm; M3+ = Fe-LS, Co) with bpy as blocking ligand», Inorg. Chem. 2005, 44, 6939-6948. A. Figuerola, J. Ribas, D. Casanova, M. Maestro, S. Alvarez and C. Diaz, «Magnetism of cyano-bridged Ln3+-M3+ complexes. Part II: One-dimensional complexes (Ln3+ = Eu, Tb, Dy, Ho, Er, Tm; M3+ = Fe or Co) with bpy as blocking ligand», Inorg. Chem. 2005, 44, 6949-6958. S. Alvarez, P. Alemany, D. Casanova, J. Cirera, M. Llunell, D. Avnir.  «Shape Maps and Polyhedral Interconversion Paths in Transition Metal Chemistry».  Coord. Chem. Rev. 2005, 249, 1693-1708. E. Ruiz, A. Rodriguez-Fortea, J. Tercero, T. Cauchy and C. Massobrio, «Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches», J. Chem. Phys. 2005, 123, E. Ruiz, J. Cano and S. Alvarez, «Density functional study of exchange coupling constants in single-molecule magnets: The Fe8 complex», Chem. Eur. J. 2005, 11, 4767-4771. S. Triki, C. J. Gomez-Garcia, E. Ruiz and J. Sala-Pala, «Asymmetric azido-copper(II) bridges: Ferro- or antiferromagnetic? Experimental and theoretical magneto-structural studies», Inorg. Chem. 2005, 44, 5501-5508. M. Fondo, A. M. Garcia-Deibe, M. Corbella, E. Ruiz, J. Tercero, J. Sanmartin and M. R. Bermejo, «Unexpected ferromagnetic interaction in a new tetranuclear copper(II) complex: Synthesis, crystal structure, magnetic properties, and theoretical studies», Inorg. Chem. 2005, 44, 5011-5020. S. Willemin, J. Larionova, H. Bolvin, B. Donnadieu, X. F. Le Goff, E. Ruiz, C. Guerin and B. Henner, «Cation templation of Mn2+/[Mo(CN)(7)](4-) system: Formation of pseudo-dimorphs (NH4)(2)Mn-3(H2O)(4)[Mo(CN)(7)](2) center dot nH(2)O(n=4, 5)», Polyhedron 2005, 24, 1033-1046. E. Ruiz and S. Alvarez, «Theoretical study of the magnetic behavior of ferric wheels», ChemPhysChem 2005, 6, 1094-1099. J. Cirera, E. Ruiz, S. Alvarez.  «Continuous Shape Measures as a Stereochemical Tool in Organometallic Chemistry».  Organometallics 2005, 24, 1556-1562. E. Ruiz, A. Rodriguez-Fortea, S. Alvarez and M. Verdaguer, «Is it possible to get high Tc magnets with Prussian blue analogues? A theoretical prospect», Chem. Eur. J. 2005, 11, 2135-2144. D. Casanova, M. Llunell, P. Alemany, S. Alvarez.  «The Rich Stereochemistry of Eight-Vertex Polyhedra in Chemistry.  A Continuous Shape Measures Study».  Chem. Eur. J. 2005, 11, 1479-1494 P. Alemany, M. Llunell and E. Canadell, «Electronic structure of Li2Ga and Li9Al4, two solids containing infinite and uniform zigzag chains», Inorg. Chem. 2005, 44, 374-381. E. Ruiz, G. Rajaraman, S. Alvarez, B. Gillon, J. Stride, R. Clerac, J. Larionova and S. Decurtins, «Symmetry and topology determine the MoV-CN-MnII exchange interactions in high-spin molecules», Angew. Chem. Int. Ed. 2005, 44, 2711-2715. S. Alvarez, P. Alemany, D. Avnir.  «Continuous Chirality Measures in Transition Metal Chemistry».  Chem. Soc. Rev.2005, 34, 313-326. A. Escuer, V. Mc Kee, J. Nelson, E. Ruiz, N. Sanz and R. Vicente, «Ferromagnetic interaction in μ1,3-cyanamido-derived copper(II) cryptates», Chem. Eur. J. 2005, 11, 398-405. S. Alvarez.  «Polyhedra in (Inorganic) Chemistry».  Dalton Trans. 2005, 2209-2233. A. Rodriguez-Fortea, E. Ruiz, S. Alvarez and P. Alemany, «Exchange coupling in μ-aqua:μ-oxo vs. di-μ-hydroxo dinuclear Cu(II) compounds: a density functional study», Dalton Trans. 2005, 2624-2629. S. Alvarez, G. Aullon, R. Fandos, J. L. G. Fierro, P. Ocon, A. Otero, S. Rojas and P. Terreros, «A pyrimidine thiolate Rh(I) complex: structure, bonding and one-dimensional interactions in solid and in solution», Dalton Trans. 2005, 938-944. 2004 G. Aullon and S. Alvarez, «Formation of sulfur-sulfur bonds in copper complexes», Eur. J. Inorg. Chem. 2004, 4430-4438. G. Aullon, G. Esquius, A. Lledos, F. Maseras, J. Pons and J. Ros, «Unexpected influence of the counteranion in the κ2 vs κ3 hapticity of polydentate N-donor ligands in [RhI(N-ligand)L2]+ complexes», Organometallics 2004, 23, 5530-5539. G. Aullon, M. Hamidi, A. Lledos and S. Alvarez, «Chalcogen-chalcogen bonds in edge-sharing square-planar d8 complexes. Are they possible?» Inorg. Chem. 2004, 43, 3702-3714. E. C. Brown, N. W. Aboelella, A. M. Reynolds, G. Aullon, S. Alvarez and W. B. Tolman, «A new class of (μ-η2:η2-disulfido)dicopper complexes: Synthesis characterization and disulfido exchange», Inorg. Chem. 2004, 43, 3335-3337. M. A. Carvajal, S. Alvarez and J. J. Novoa, «The nature of intermolecular CuI···CuI interactions: A combined theoretical and structural database analysis», Chem. Eur. J.2004, 10, 2117-2132. X. Ribas, J. C. Dias, J. Morgado, K. Wurst, E. Molins, E. Ruiz, M. Almeida, J. Veciana and C. Rovira, «Novel Cu(III) bis-1,2-dichalcogenene complexes with tunable 3D framework through alkaline cation coordination: A structural and theoretical study», Chem. Eur. J. 2004, 10, 1691-1704. E. Ruiz, A. Rodriguez-Fortea, J. Cano and S. Alvarez, «Theoretical study of exchange coupling constants in an Fe19 complex», J. Phys. Chem. Solids 2004, 65, 799-803. D. Casanova, J. Cirera, M. Llunell, P. Alemany, D. Avnir, S. Alvarez.  «Minimal Distortion Pathways in Polyhedral Rearrangements».  J. Am. Chem. Soc. 2004, 126, 1755-1763 M. A. Carvajal, J. J. Novoa and S. Alvarez, «Choice of coordination number in d10 complexes of group 11 metals», J. Am. Chem. Soc. 2004, 126, 1465-1477. J. Cirera, P. Alemany, S. Alvarez.  «Mapping the Stereochemistry and Symmetry of Tetracoordinate Transition Metal Complexes».  Chem. Eur. J. 2004, 10, 190-207. A. Rodriguez-Fortea, P. Alemany, S. Alvarez and E. Ruiz, «A theoretical study of the exchange coupling in hydroxo- and alkoxo-bridged dinuclear oxovanadium(IV) compounds», Eur. J. Inorg. Chem. 2004, 143-153. E. Ruiz, «Theoretical study of the exchange coupling in large polynuclear transition metal complexes using DFT methods», Principles and

D. Casanova, P. Alemany, S. Alvarez.  «Polyhedral Interconversion Triggered by Hydrogen Transfer Between an Amine and the [Co(CO)4]- Anion».  Angew. Chem., Int. Ed., 2006, 45, 1457-1460 T. Cauchy, E. Ruiz and S. Alvarez, «Magnetostructural correlations in polynuclear complexes: The Fe4 butterflies», J. Am. Chem. Soc. 2006, 128, 15722-15727. G. Aullon, P. V. Bernhardt, F. Bozoglian, M. Font-Bardia, B. P. Macpherson, M. Martinez, C. Rodriguez and X. Solans, «Isomeric distribution and catalyzed isomerization of cobalt(III) complexes with pentadentate macrocyclic ligands. Importance of hydrogen bonding», Inorg. Chem. 2006, 45, 8551-8562. T. Cauchy, E. Ruiz and S. Alvarez, «Exchange coupling interactions in a Fe6 complex: A theoretical study using density functional theory», Phys. B – Cond. Matter 2006, 384, 116-119. D. Venegas-Yazigi, J. Cano, E. Ruiz and S. Alvarez, «Theoretical study of the electronic properties and exchange coupling in a Ni4 cubane like single-molecule magnet», Phys. B – Cond. Matter 2006, 384, 123-125. W. J. Marshall, G. Aullon, S. Alvarez, K. D. Dobbs and V. V. Grushin, «»To bend or not to bend»? Both! The planar and bent structures of [(Ph3P)4Rh2(µ-F)2]», Eur. J. Inorg. Chem. 2006, 3340-3345. C. E. Talbot-Eeckelaers, G. Rajaraman, J. Cano, G. Aromi, E. Ruiz and E. K. Brechin, «Encouraging chromium(III) ions to form larger clusters: Syntheses, structures, magnetic properties and theoretical studies of di- and octametallic Cr clusters», Eur. J. Inorg. Chem. 2006, 3382-3392. M. A. Carvajal, S. Alvarez and J. J. Novoa, «The nature of the AuI···AuI interactions between cationic [AuL2]+ complexes in the solid state», Theor. Chem. Acc. 2006, 116, 472-479. A. Otero-Calvi, G. Aullon, S. Alvarez, L. A. Montero and W. D. Stohrer, «Bonding and solvation preferences of nickel complexes [Ni(S2PR2)2] (R = H, Me, OMe) according a natural bond orbital analysis», J. Mol. Struct. Theochem 2006, 767, 37-41. K. M. Ok, P. S. Halasyamani, D. Casanova, M. Llunell, P. Alemany and S. Alvarez, «Distortions in octahedrally coordinated d0transition metal oxides: A continuous symmetry measures approach», Chem. Mater. 2006, 18, 3176-3183. D. Venegas-Yazigi, E. Ruiz, J. Cano and S. Alvarez, «Theoretical study of the exchange coupling in a Ni12 single-molecule magnet», Dalton Trans. 2006, 2643-2646. J. Cirera, E. Ruiz and S. Alvarez, «Shape and spin state in four-coordinate transition-metal complexes: The case of the d6configuration», Chem. Eur. J. 2006, 12, 3162-3167. E. Ruiz, J. Cano, S. Alvarez and V. Polo, «Reply to «Comment on ‘About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error’» [J. Chem. Phys. 123, 164110 (2005)]», J. Chem. Phys. 2006, 123, 107102. E. Ruiz, F. Nunzi and S. Alvarez, «Magnetic communication through functionalized nanotubes: A theoretical study», Nano Letters 2006, 6, 380-384. D. M. Low, G. Rajaraman, M. Helliwell, G. Timco, J. van Slageren, R. Sessoli, S. T. Ochsenbein, R. Bircher, C. Dobe, O. Waldmann, H. U. Gudel, M. A. Adams, E. Ruiz, S. Alvarez and E. J. L. McInnes, «A family of ferro- and antiferromagnetically coupled decametallic chromium(III) wheels», Chem. Eur. J. 2006, 12, 1385-1396. E. Ruiz, M. Llunell, J. Cano, P. Rabu, M. Drillon and C. Massobrio, «Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: The prototypical case of Cu2(OH)3NO3«, J. Phys. Chem. B2006, 110, 115-118. D. Casanova, P. Alemany and S. Alvarez, «Polyhedral interconversion coupled with proton transfer between an ammonium cation and the [Co(CO)4]–ion», Angew. Chem. Int. Ed. 2006, 45, 1457-1460. S. Alvarez and J. Cirera, «How high the spin? Allowed and forbidden spin states in transition-metal chemistry», Angew. Chem. Int. Ed. 2006, 45, 3012-3020. J. Tercero, E. Ruiz, S. Alvarez, A. Rodriguez-Fortea and P. Alemany, «Density functional study of magnetostructural correlations in cubane complexes containing the Cu4O4 core», J. Mater. Chem. 2006, 16, 2729-2735. S. Alvarez.  «Nesting of Fullerenes and Frank-Kasper Polyhedra».  Dalton Trans., 2006, 2045-2051. Publications 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2000 to 2005 1995 to 1999 1990 to 1994 1982 to 1989 All Pages

J. Vicente, A. Arcas, J. M. Fernandez-Hernandez, G. Aullon and D. Bautista, «Acetonyl platinum(II) complexes», Organometallics 2007, 26, 6155-6169. M. E. Garcia, D. Garcia-Vivo, M. A. Ruiz, S. Alvarez and G. Aullon, «Chemistry of unsaturated group 6 metal complexes with bridging hydroxy- and methoxycarbyne ligands. 2. Synthesis, structure, and bonding of 32- and 34-electron complexes», Organometallics 2007, 26, 5912-5921. E. C. Sañudo, T. Cauchy, E. Ruiz, R. H. Laye, O. Roubeau, S. J. Teat and G. Aromí, «Molecules composed of two weakly magnetically coupled [Mn4III] clusters», Inorg. Chem. 2007, 46, 9045-9047. T. C. Stamatatos, G. S. Papaefstathiou, L. R. MacGillivray, A. Escuer, R. Vicente, E. Ruiz and S. P. Perlepes, «Ferromagnetic coupling in a 1D coordination polymer containing a symmetric [Cu(μ1,1-N3)2Cu(μ1,1-N3)2Cu]2+ core and based on an organic ligand obtained from the solid state», Inorg. Chem. 2007, 46, 8843-8850. M. E. Garcia, D. Garcia-Vivo, M. A. Ruiz, S. Alvarez and G. Aullon, «Chemistry of unsaturated group 6 metal complexes with bridging hydroxy and methoxycarbyne ligands. 1. Synthesis, structure, and bonding of 30-electron complexes», Organometallics 2007, 26, 4930-4941. E. Ruiz, J. Cano, S. Alvarez, P. Gouzerh and M. Verdaguer, «Theoretical study of the exchange coupling interactions in a polyoxometalate Fe9W12 complex», Polyhedron 2007, 26, 2161-2164. J. Cano, R. Costa, S. Alvarez and E. Ruiz, «Theoretical study of the magnetic properties of an Mn12 single-molecule magnet with a loop structure: The role of the next-nearest neighbor interactions», J. Chem. Theory Comput. 2007, 3, 782-788. M. Ferrer, A. Gutierrez, M. Mounir, O. Rossell, E. Ruiz, A. Rang and M. Engeser, «Self-assembly reactions between the cis-protected metal corners (N-N)MII (N-N = ethylenediamine, 4,4 ‘-substituted 2,2 ‘-bipyridine; M = Pd, Pt) and the fluorinated edge 1,4-bis(4-pyridyl)tetrafluorobenzene», Inorg. Chem. 2007, 46, 3395-3406. G. Aullon and S. Alvarez, «On the existence of molecular palladium(VI) compounds: Palladium hexafluoride», Inorg. Chem.2007, 46, 2700-2703. R. Benavente, P. Espinet, J. M. Martin-Alvarez, J. A. Miguel and G. Aullon, «Genuine examples of tetrahedral tetradentate sulfide ligand bridging four Pd atoms: Controlled formation of [(μ4-S){(μ2-X)Pd2(C^N)2}2] (X = OH or Cl; (HC^N) = p-C2H5OC6H4CH=NC6H4-p-C2H5) complexes», Inorg. Chem. 2007, 46, 2035-2040. K. M. Ok, P. S. Halasyamani, D. Casanova, M. Llunell, P. Alemany and S. Alvarez, «Reply to comment on «Distortions in octahedrally coordinated d0 transition metal oxides: A continuous symmetry measures approach»», Chem. Mater. 2007, 19, 1200-1200. D. Casanova, S. Gusarov, A. Kovalenko and T. Ziegler, «Evaluation of the SCF combination of KS-DFT and 3D-RISM-KH; Solvation effect on conformational equilibria, tautomerization energies, and activation barriers», J. Chem. Theory Comput.2007, 3, 458-476. G. Fernandez, M. Corbella, G. Aullon, M. A. Maestro and J. Mahia, «New dinuclear MnIII compounds with 2-MeC6H4COO and 2-FC6H4COO bridges – Effect of terminal monodentate ligands (H2O, ClO4– and NO3–) on the magnetic properties», Eur. J. Inorg. Chem. 2007, 1285-1296. B. Gillon, A. Goujon, S. Willemin, J. Larionova, C. Desplanches, E. Ruiz, G. Andre, J. A. Stride and C. Guerin, «Neutron diffraction and theoretical DFT studies of two dimensional molecular-based magnet K2[Mn(H2O)2]3[Mo(CN)7]2·6H2O», Inorg. Chem. 2007, 46, 1090-1099. F. Pointillart, C. Train, F. Villain, C. C. D. Moulin, P. Gredin, L. M. Chamoreau, M. Gruselle, G. Aullon, S. Alvarez and M. Verdaguer, «Six-fold oxygen-coordinated triplet (S=1) palladium(II) moieties templated by tris(bipyridine)ruthenium(II) ions», J. Am. Chem. Soc. 2007, 129, 1327-1334. V. Diez, J. V. Cuevas, G. Garcia-Herbosa, G. Aullon, J. P. H. Charmant, A. Carbayo and A. N. Munoz, «H-1 NMR direct observation of enantiomeric exchange in palladium(II) and platinum(II) complexes containing N,N ‘ bidentate aryl-pyridin-2-ylmethyl-amine ligands», Inorg. Chem. 2007, 46, 568-577. F. Nunzi, E. Ruiz, J. Cano and S. Alvarez, «Strong antiferromagnetic coupling at long distance through a ligand to metal charge transfer mechanism», J. Phys. Chem. C 2007, 111, 618-621. J. Vela, J. Cirera, J. M. Smith, R. J. Lachicotte, C. J. Flaschenriem, S. Alvarez and P. L. Holland, «Quantitative geometric descriptions of the belt iron atoms of the iron-molybdenum cofactor of nitrogenase and synthetic iron(II) model complexes», Inorg. Chem. 2007, 46, 60-71. R. Fandos, C. Hernandez, A. Otero, C. Pastor, P. Terreros, G. Aullon and S. Alvarez, «Chelating dialkoxide titanium complex: A versatile building block for the construction of heterometallic derivatives», Chem. Eur. J. 2007, 13, 2831-2836. T. Cauchy, E. Ruiz, O. Jeannin, M. Nomura and M. Fourmigue, «Strong magnetic interactions through weak bonding interactions in organometallic radicals: Combined experimental and theoretical study», Chem. Eur. J. 2007, 13, 8858-8866. B. Sarkar, M. S. Ray, Y. Z. Li, Y. Song, A. Figuerola, E. Ruiz, J. Cirera, J. Cano and A. Ghosh, «Ferromagnetic coupling in trinuclear, partial cubane CuII complexes with a μ3-OH core: Magnetostructural correlations», Chem. Eur. J. 2007, 13, 9297-9309. Publications 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2000 to 2005 1995 to 1999 1990 to 1994 1982 to 1989 All Pages

J. Echeverria and S. Alvarez, «Application of Symmetry Operation Measures in Structural Inorganic Chemistry», Inorg. Chem. 2008, 47, 10965-10970. T. Cauchy, E. Ruiz and S. Alvarez, «Exchange interactions in a Fe5 complex: A theoretical study using density functional theory», Inorg. Chim. Acta 2008, 361, 3832-3835. J. Cirera and E. Ruiz, «Exchange coupling in CuIIGdIII dinuclear complexes: A theoretical perspective», C. R. Chim. 2008, 11, 1227-1234. V. Rosa, T. Aviles, G. Aullon, B. Covelo and C. Lodeiro, «A new bis(1-naphthylimino)acenaphthene compound and its Pd(II) and Zn(II) complexes: Synthesis, characterization, solid-state structures and density functional theory studies on the syn and anti isomers», Inorg. Chem. 2008, 47, 7734-7744. B. Gillon, J. Larionova, E. Ruiz, Q. Nau, A. Goujon, F. Bonadio and S. Decurtins, «Experimental and theoretical study of the spin ground state of the high-spin molecular cluster [NiII{NiII(CH3OH)3}8(μ-CN)30{WV(CN)3}6]·15CH3OH by polarised neutron diffraction and density functional theory calculations», Inorg. Chim. Acta 2008, 361, 3609-3615. E. Ruiz, «Exchange coupling constants using density functional theory: The M0X suite», Chem. Phys. Lett. 2008, 460, 336-338. E. Ruiz, T. Cauchy, J. Cano, R. Costa, J. Tercero and S. Alvarez, «Magnetic structure of the large-spin Mn10 and Mn19complexes: A theoretical complement to an experimental milestone», J. Am. Chem. Soc. 2008, 130, 7420-7426. R. Vicente, J. Cano, E. Ruiz, S. S. Massoud and F. A. Mautner, «Squarato-Metal(II) complexes. 2. Unusual bonding mode for a squarato-bridged trinuclear Copper(II) complex», Inorg. Chem. 2008, 47, 4648-4655. W. Canon-Mancisidor, E. Spodine, D. Venegas-Yazigi, D. Rojas, J. Manzur and S. Alvarez, «Electrochemical behavior of copper complexes with substituted polypyridinic ligands: An experimental and theoretical study», Inorg. Chem. 2008, 47, 3687-3692. J. Cirera, E. Ruiz and S. Alvarez, «Stereochemistry and spin state in four-coordinate transition metal compounds», Inorg. Chem. 2008, 47, 2871-2889. R. Casasus, E. Climent, M. D. Marcos, R. Martinez-Manez, F. Sancenon, J. Soto, P. Amoros, J. Cano and E. Ruiz, «Dual aperture control on pH- and anion-driven supramolecular nanoscopic hybrid gate-like ensembles», J. Am. Chem. Soc.2008, 130, 1903-1917. C. Loose, E. Ruiz, B. Kersting and J. Kortus, «Magnetic exchange interaction in triply bridged dinickel(II) complexes», Chem. Phys. Lett. 2008, 452, 38-43. M. Pinsky, D. Casanova, P. Alemany, S. Alvarez, D. Avnir, C. Dryzun, Z. Kizner, A. Sterkin.  «Symmetry Operation Measures».  J. Comput. Chem. 2008, 29, 190-197. E. Pardo, R. Carrasco, R. Ruiz-Garcia, M. Julve, F. Lloret, M. C. Munoz, Y. Journaux, E. Ruiz and J. Cano, «Structure and magnetism of dinuclear Copper(II) metallacyclophanes with oligoacenebis(oxamate) bridging ligands: Theoretical predictions on wirelike magnetic coupling», J. Am. Chem. Soc. 2008, 130, 576-585. S. Alvarez, «Music of the elements», New J. Chem. 2008, 32, 571-580. A. Ruiz-Martínez, D. Casanova, S. Alvarez.  «Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds». Chem. Eur. J. 2008, 14, 1291-1303 C. Aronica, Y. Chumakov, E. Jeanneau, D. Luneau, P. Neugebauer, A. L. Barra, B. Gillon, A. Goujon, A. Cousson, J. Tercero and E. Ruiz, «Structure, Magnetic Properties, Polarized Neutron Diffraction, and Theoretical Study of a Copper(II) Cubane», Chem. Eur. J. 2008, 14, 9540-9548. J. Echeverría, D. Casanova, M. Llunell, P. Alemany, S. Alvarez. «Molecules and Crystals with Both Icosahedral and Cubic Symmetry».  Chem. Commun., 2008, Feature Article, 2717-2725. E. Ruiz, J. Cirera, J. Cano, S. Alvarez, C. Loose and J. Kortus, «Can large magnetic anisotropy and high spin really coexist?» Chem. Commun. 2008, 52-54. D. Maganas, P. Kyritsis, G. Aullon and S. Alvarez, «Ligands that enforce unnatural stereospinomers», Dalton Trans. 2008, 2235-2237. J. Cano, T. Cauchy, E. Ruiz, C. J. Milios, C. C. Stoumpos, T. C. Stamatatos, S. P. Perlepes, G. Christou and E. K. Brechin, «On the origin of ferromagnetism in oximato-based [Mn3O]7+ triangles», Dalton Trans. 2008, 234-240. A. Ruiz-Martínez, D. Casanova, S. Alvarez.  «Polyhedral Structures with an Odd Number of Vertices: Nine-atom  Clusters and Supramolecular Architectures».  Dalton Trans., 2008, 2583-2591 B. Cordero, V. Gomez, A. E. Platero-Prats, M. Reves, J. Echeverria, E. Cremades, F. Barragan and S. Alvarez, «Covalent radii revisited», Dalton Trans. 2008, 2832-2838. Publications 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2000 to 2005 1995 to 1999 1990 to 1994 1982 to 1989 All Pages

T. J. Mooibroek, G. Aromi, M. Quesada, O. Roubeau, P. Gamez, S. D. George, J. van Slageren, S. Yasin, E. Ruiz and J. Reedijk, «A Mixed-Valent Pentanuclear Cu4IICuI Compound Containing a Radical-Anion Ligand», Inorg. Chem. 2009, 48, 10643-10651. M. Cobian, P. Alemany, A. Garcia and E. Canadell, «Electronic Structure of the A8Tr11 (A=K, Rb, Cs; Tr=Ga, In, Tl) Zintl Phases: Possible Chemical Reasons Behind Their Activated versus Non Activated Conductivity», Inorg. Chem. 2009, 48, 9792-9799. M. Fondo, N. Ocampo, A. M. Garcia-Deibe, E. Ruiz, J. Tercero and J. Sanmartin, «Discovering the Complex Chemistry of a Simple NiII/H3L System: Magnetostructural Characterization and DFT Calculations of Di- and Polynuclear Nickel(II) Compounds», Inorg. Chem. 2009, 48, 9861-9873. Y. M. Rhee, D. Casanova and M. Head-Gordon, «Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene», J. Phys. Chem. A 2009, 113, 10564-10576. S. Thakurta, P. Roy, R. J. Butcher, M. S. El Fallah, J. Tercero, E. Garribba and S. Mitra, «Ferromagnetic Coupling in a New Copper(II) Schiff Base Complex with Cubane Core: Structure, Magnetic Properties, DFT Study and Catalytic Activity», Eur. J. Inorg. Chem. 2009, 4385-4395. G. Aullon, S. Alvarez, R. Cao, M. Ortiz and A. M. Diaz-Garcia, «Substitution of chloride by nitrosyl ligand in a scorpionate ruthenium(III) compound: A theoretical study», Inorg. Chim. Acta 2009, 362, 4651-4658. E. Cremades, J. Cano, E. Ruiz, G. Rajaraman, C. J. Milios and E. K. Brechin, «Theoretical Methods Enlighten Magnetic Properties of a Family of Mn(6) Single-Molecule Magnets», Inorg. Chem. 2009, 48, 8012-8019. A. Rodriguez-Fortea, M. Llunell, P. Alemany and E. Canadell, «Electronic Structure and Spin Exchange Interactions in Na2V3O7: a Vanadium(IV) Oxide Nanotubular Phase», Inorg. Chem. 2009, 48, 5779-5789. M. Llunell, P. Alemany and I. D. R. Moreira, «Electronic Structure and Magnetic Properties of Potassium Ozonide KO3«, Inorg. Chem. 2009, 48, 5938-5945. M. Biswas, G. Pilet, J. Tercero, M. S. El Fallah and S. Mitra, «Synthesis, crystal structure, and magnetic properties of a new tetranuclear Cu(II) Schiff base compound», Inorg. Chim. Acta 2009, 362, 2915-2920. Y. M. Rhee, D. Casanova and M. Head-Gordon, «Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction», J. Chem. Theory Comput.2009, 5, 1224-1236. G. Aullon and S. Alvarez, «Oxidation states, atomic charges and orbital populations in transition metal complexes», Theor. Chem. Acc. 2009, 123, 67-73. P. Alemany, M. Llunell and E. Canadell, «Uniform linear chains of group 11 atoms: do they have a bias towards a Peierls distortion?» Theor. Chem. Acc. 2009, 123, 85-92. M. F. Lappert, S. Alvarez, G. Aullon, R. Fandos, A. Otero, A. Rodriguez, S. Rojas and P. Terreros, «Reactivity of a Super-Electron-Rich Olefin Derived from Cyclam», Eur. J. Inorg. Chem. 2009, 1851-1860. P. Alemany, M. Llunell and E. Canadell, «Host-Guest Interactions, Uniform vs Fragmented Linear Atom Chains and Likeliness of Peierls Distortions in the (Ca7N4)[Mx] (M = Ag, Ga, In) Phases», Inorg. Chem. 2009, 48, 2919-2931. G. Manca, J. Cano and E. Ruiz, «Exchange Interactions in Azido-Bridged Ligand Ni(II) Complexes: A Theoretical Analysis», Inorg. Chem. 2009, 48, 3139-3144. R. Fandos, A. Otero, A. Rodriguez, P. Terreros, G. Aullon and S. Alvarez, «A New Titanium Alkoxide-Thiolate Complex as a Versatile Heterofunctional Metalloligand», Eur. J. Inorg. Chem. 2009, 1079-1085. F. Setifi, S. Benmansour, M. Marchivie, G. Dupouy, S. Triki, J. Sala-Pala, J. Y. Salaun, C. J. Gomez-Garcia, S. Pillet, C. Lecomte and E. Ruiz, «Magnetic Bistability and Thermochromism in a Molecular CuII Chain», Inorg. Chem. 2009, 48, 1269-+. D. Casanova, L. V. Slipchenko, A. I. Krylov, M. Head-Gordon, J., «Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: theory, implementation and examples»  Chem. Phys. 2009, 130, 44103. J. Cirera, E. Ruiz, S. Alvarez, F. Neese and J. Kortus, «How to Build Molecules with Large Magnetic Anisotropy», Chem. Eur. J. 2009, 15, 4078-4087. R. Carrasco, G. Aullon and S. Alvarez, «X-X Through-Cage Bonding in Cu, Ni, and Cr Complexes with M3X2 Cores (X = S, As)», Chem. Eur. J. 2009, 15, 536-546. E. Aznar, C. Coll, M. D. Marcos, R. Martinez-Manez, M. Sancenon, J. Soto, P. Amoros, J. Cano and E. Ruiz, «Borate-Driven Gatelike Scaffolding Using Mesoporous Materials Functionalised with Saccharides», Chem. Eur. J. 2009, 15, 6877-6888. A. Ruiz-Martínez, S. Alvarez.  “Stereochemistry of Compounds with Coordination Number Ten”.  Chem. Eur. J. 2009, 15, 7470-7480 S. Alvarez, R. Hoffmann and C. Mealli, «A Bonding Quandary -or- A Demonstration of the Fact That Scientists Are Not Born With Logic», Chem. Eur. J. 2009, 15, 8358-8373. D. Casanova, M. Head-Gordon, «Restricted active space spin-flip configuration interaction approach: theory, implementation and examples» Phys. Chem. Chem. Phys. 2009, 11, 9779-9790. J. Echeverría, E. Cremades, A. J. Amoroso, S. Alvarez.  «Jahn-Teller Distortions of Six-coordinate Copper(II) Compounds: Cis or Trans?». Chem. Commun. 2009, 4242-4244 S. Gómez-Coca, E. Ruiz and J. Kortus, «Single-molecule magnet Fe9 supramolecular dimers: a theoretical approach to intramolecular and intermolecular exchange interactions», Chem. Commun. 2009, 4363-4365. O. Crespo, M. C. Gimeno, A. Laguna, I. Ospino, G. Aullon and J. M. Oliva, «Organometallic gold complexes of carborane. Theoretical comparative analysis of ortho, meta, and para derivatives and luminescence studies», Dalton Trans. 2009, 3807-3813. E. Cremades, T. Cauchy, J. Cano and E. Ruiz, «Can theoretical methods go beyond the experimental data? The case of molecular magnetism», Dalton Trans. 2009, 5873-5878. D. Aguila, E. Escribano, S. Speed, D. Talancon, L. Yerman and S. Alvarez, «Calibrating the coordination chemistry tool chest: metrics of bi- and tridentate ligands», Dalton Trans. 2009, 6610-6625. S. Roy, T. N. Mandal, A. K. Barik, S. Gupta, M. S. El Fallah, J. Tercero, R. J. Butcher and S. K. Kar, «Ferro- and anti-ferromagnetically coupled tetracopper(II) 2 x 2 homoleptic rectangular grids supported by both μ-O and μ-(N-N) bridges derived from a new pyrazole based polydentate Schiff base ligand-magneto-structural correlations and DFT calculation», Dalton Trans. 2009, 8215-8226. G. Aullon, R. Chat, I. Favier, M. Font-Bardia, M. Gomez, J. Granell, M. Martinez and X. Solans, «Cyclometallation of amino-imines on palladium complexes. The effect of the solvent on the experimental and calculated mechanism», Dalton Trans.2009, 8292-8300. Publications 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2000 to 2005 1995 to 1999 1990 to 1994 1982 to 1989 All Pages

S. Alvarez.  «How Icosahedral are Icosahedral Clusters?»  Inorg. Chim. Acta 2010, 363, 4392-4398. D. Casanova, P. Alemany.  «Quantifying the Symmetry Content of the Electronic Structure of Molecules: Molecular Orbitals and the Wave Function».  Phys. Chem. Chem. Phys. 2010, 12, 15523. S. Alvarez, J. Echeverría.  «New Perspectives on Polyhedral Molecules and their Crystal Structures».  J. Phys. Org. Chem.2010, 23, 1080-1087. S. Sasmal, S. Hazra, P. Kundu, S. Majumder, N. Aliaga-Alcalde, E. Ruiz and S. Mohanta, «Magneto-Structural Correlation Studies and Theoretical Calculations of a Unique Family of Single End-to-End Azide-Bridged Ni4(II) Cyclic Clusters», Inorg. Chem. 2010, 49, 9517-9526. E. Cremades and E. Ruiz, «Magnetic Properties of Largest-Spin Single Molecule Magnets: Mn17 Complexes-A Density Functional Theory Approach», Inorg. Chem. 2010, 49, 9641-9648. A. Rodriguez-Fortea, M. Llunell, P. Alemany and E. Canadell, «First-principles study of the interaction between paramagnetic V4+ centers through formally magnetically inactive VO4 tetrahedra in the quasi-one-dimensional spin systems Sr2V3O9 and Ba2V3O9«, Phys. Rev. B 2010, 82, 134416. V. Rosa, C. I. M. Santos, R. Welter, G. Aullon, C. Lodeiro and T. Aviles, «Comparison of the Structure and Stability of New alpha-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental», Inorg. Chem.2010, 49, 8699-8708. D. Casanova, P. Alemany, S. Alvarez.  «Symmetry Measures of the Electron Density».  J. Comput. Chem., 2010, 31, 2389-2404 C. Coll, E. Aznar, R. Martinez-Manez, M. D. Marcos, F. Sancenon, J. Soto, P. Amoros, J. Cano and E. Ruiz, «Fatty Acid Carboxylate- and Anionic Surfactant-Controlled Delivery Systems That Use Mesoporous Silica Supports», Chem. Eur. J.2010, 16, 10048-10061. D. Venegas-Yazigi, D. Aravena, E. Spodine, E. Ruiz and S. Alvarez, «Structural and electronic effects on the exchange interactions in dinuclear bis(phenoxo)-bridged copper(II) complexes», Coord. Chem. Rev. 2010, 254, 2086-2095. C. Biswas, M. G. B. Drew, E. Ruiz, M. Estrader, C. Diaz and A. Ghosh, «Synthesis, crystal structure and magnetic properties of three unprecedented tri-nuclear and one very rare tetra-nuclear copper(II) Schiff-base complexes supported by mixed azido/phenoxo/nitrato or acetato bridges», Dalton Trans. 2010, 39, 7474-7484. F. Bell, D. Casanova, M. Head-Gordon, J., «Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states» J. Am. Chem. Soc. 2010, 132, 11314-11322. M. Matsubara, C. Massobrio, L. M. Ramaniah, E. Ruiz and M. Boero, «Electronic structure and localization properties of C60Tan clusters (n = 1, 3): A first-principles study», Phys. Rev. B 2010, 81, 195433. D. Casanova, F. P. Rotzinger, M. Grätzel, J. Chem., «Computational study of promising organic dyes for high-performance sensitized solar cells» J. Theory Comput. 2010,  6, 1219-1227. C. Biswas, M. G. B. Drew, A. Figuerola, S. Gomez-Coca, E. Ruiz, V. Tangoulis and A. Ghosh, «Magnetic coupling in trinuclear partial cubane copper(II) complexes with a hydroxo bridging core and peripheral phenoxo bridges from NNO donor Schiff base ligands», Inorg. Chim. Acta 2010, 363, 846-854. V. Gomez, M. Corbella and G. Aullon, «Two Temperature-Independent Spinomers of the Dinuclear MnIII Compound [{Mn(H2O)(phen)}2(µ2-ClC6H4COO)2(µ-O)](ClO4)2«, Inorg. Chem. 2010, 49, 1471-1480. A. R. Tomsa, J. Martinez-Lillo, Y. L. Li, L. M. Chamoreau, K. Boubekeur, F. Farias, M. A. Novak, E. Cremades, E. Ruiz, A. Proust, M. Verdaguer and P. Gouzerh, «A new family of oxime-based hexanuclear manganese(III) single molecule magnets with high anisotropy energy barriers», Chem. Commun. 2010, 46, 5106-5108. J. C. Knight, S. Alvarez, A. J. Amoroso, P. G. Edwards and N. Singh, «A novel bipyridine-based hexadentate tripodal framework with a strong preference for trigonal prismatic co-ordination geometries», Dalton Trans. 2010, 39, 3870-3883. S. Gomez-Coca, T. Cauchy and E. Ruiz, «Extended Fe4 butterfly complexes: theoretical analysis of magnetic properties and magnetostructural maps», Dalton Trans. 2010, 39, 4832-4837. G. A. Craig, L. A. Barrios, J. S. Costa, O. Roubeau, E. Ruiz, S. J. Teat, C. C. Wilson, L. Thomas and G. Aromi, «Synthesis of a novel heptacoordinated Fe(III) dinuclear complex: experimental and theoretical study of the magnetic properties», Dalton Trans. 2010, 39, 4874-4881. E. Pardo, C. Train, R. Lescouezec, K. Boubekeur, E. Ruiz, F. Lloret and M. Verdaguer, «Synthesis, crystal structure and magnetic properties of two oxalato-bridged dimetallic trinuclear complexes combined with a polar cation», Dalton Trans.2010, 39, 4951-4958. S. Conejeros, V. Sanchez, J. Llanos, P. Alemany and L. Padilla-Campos, «Copper mobility in CuFeS2, a layered trigonal phase obtained from LiCuFeS2«, Z. Krist. 2010, 225, 475-477. E. Cremades, J. Echeverría, S. Alvarez.  «The Trigonal Prism in Coordination Chemistry».  Chem. Eur. J. 2010, 16, 10389-10396 S. Alvarez and E. Ruiz, «Antiferromagnetism or Delocalized Spin in a Cu3S2 Core?» Chem. Eur. J. 2010, 16, 2726-2728. M. C. Barral, D. Casanova, S. Herrero, R. Jimenez-Aparicio, M. R. Torres and F. A. Urbanos, «Tuning the Magnetic Moment of [Ru2(DPhF)3(O2CMe)L]+ Complexes (DPhF=N,N ‘-Diphenylformamidinate): A Theoretical Explanation of the Axial Ligand Influence», Chem. Eur. J. 2010, 16, 6203-6211. A. Ruiz-Martínez, D. Casanova, S. Alvarez.  «Ligand Association/Dissociation Paths and Ill Defined Coordination Numbers». Chem. Eur. J. 2010, 16, 6567-6581 J. M. Oliva, P. V. Schleyer, G. Aullon, J. I. Burgos, A. Fernandez-Barbero and I. Alkorta, «On the electronic structure and stability of icosahedral r-X2Z10H12 and Z12H122- clusters; r = {ortho, meta, para}, X = {C, Si}, Z = {B, Al}», Phys. Chem. Chem. Phys. 2010, 12, 5101-5108. Publications 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2000 to 2005 1995 to 1999 1990 to 1994 1982 to 1989 All Pages