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1989 S. Alvarez, M. Ferrer, R. Reina, O. Rossell, M. Seco and X. Solans, «Anionic Trimetallic Compounds Containing Fe-E-M Skeletons (E = Zn, Cd, Hg – M = Fe, Mo, W) – Crystal-Structure of [N(PPh3)2][(OC)4Fe-Hg-Fe(CO)4]», J. Organomet. Chem.1989, 377, 291-303. P. Alemany and E. Vilaseca, «A Monte-Carlo Study of the Benzene Effect on the Dipole-Moment of 1,2-Dichloroethane», Chem. Phys. Lett. 1989, 156, 525-532. F. Arnau, F. Mota, J. J. Novoa and S. Alvarez, «On the Existence of a Quadruplet Ground-State for the BO2 and AiO2Molecules», Quantum Chemistry: Basic Aspects, Actual Trends 1989, 62, 377-383. 1988 P. Alemany and E. Vilaseca, «Monte-Carlo Simulation of 1,2-Dichloroethane in Dilute Benzene Solution», Theochem-J. Mol. Struct. 1988, 50, 345-352. J. J. Novoa, F. Mota and S. Alvarez, «Structure and Stability of the F3–, Cl3–, Br3–, I3– Systems and Their Interaction with Cations», J. Phys. Chem. 1988, 92, 6561-6566. S. Alvarez, J. Fontcuberta and M. H. Whangbo, «Importance of Metal Metal Interactions through the P-P Bonds for the Multidimensional Electrical-Properties of VP4, CrP4, MoP4«, Inorg. Chem. 1988, 27, 2702-2706. J. M. Gilaberte, C. Lopez and S. Alvarez, «Cis and Trans Effects and NMR Correlations in Organometallic Cobaloximes», J. Organomet. Chem. 1988, 342, C13-C14. 1987 R. Vicente, J. Ribas, S. Alvarez, A. Segui, X. Solans and M. Verdaguer, «Synthesis, X-Ray-Diffraction Structure, Magnetic-Properties, and Mo Analysis of a Binuclear (μ-Tetrathiooxalato)Copper(Ii) Complex, (AsPh4)2[(C3OS4)CuC2S4Cu(C3OS4)]», Inorg. Chem. 1987, 26, 4004-4009. S. Alvarez, F. Mota and J. Novoa, «Structure and Stability of Br4 and Br42- and Their Interaction with Cations and Transition-Metals», J.Am. Chem. Soc. 1987, 109, 6586-6591. C. Lopez, S. Alvarez, X. Solans and M. Aguilo, «Improved Synthesis of Dicyanocobaloximes and the Molecular and Crystal-Structure of Potassium Dicyanobis(Dimethylglyoximato)Cobaltate(Iii)», Inorg. Chim. Acta 1987, 133, 101-105. S. Alvarez, M. J. Bermejo and J. Vinaixa, «On the Fluxional Behavior of Monocoordinated Diimines and Azines», J. Am. Chem. Soc. 1987, 109, 5316-5323. C. Lopez, S. Alvarez, M. Aguilo, X. Solans and M. Fontaltaba, «Synthesis and Structure of Chloro(Ligand)Bis(Diphenylglyoximato)Cobalt(Iii) Complexes», Inorg. Chim. Acta 1987, 127, 153-159. 1986 S. Alvarez, J. Novoa and F. Mota, «The Mechanism of Electrical-Conductivity Along Polyhalide Chains», Chem. Phys. Lett. 1986, 132, 531-534. M. Corbella, S. Alvarez and J. Ribas, «Synthesis, Characterization and Study of the Pt-Pt Interaction in Cis-[(Aa)(Bb)FCr-NC-Pt(CN)3] (Aa, Bb = Bidentate Amine)», Inorg. Chim. Acta 1986, 121, 13-17. C. Lopez, S. Alvarez, X. Solans and M. Fontaltaba, «Synthesis and Structure of Chloro(Ligand)Bis(Glyoximato)Cobalt(Iii) Complexes – Structural Evidence of an Electronic Effect on the Structure of the Dimethylpyrazine Ligand», Inorg. Chim. Acta 1986, 121, 71-75. C. Lopez, S. Alvarez, X. Solans and M. Fontaltaba, «Structure – NMR Correlations in Halo(Ligand)Bis(Dioximato)Cobalt(Iii) Complexes», Inorg. Chem. 1986, 25, 2962-2969. C. Lopez, S. Alvarez, X. Solans and M. Fontaltaba, «Structural, NMR and Theoretical-Study of Delocalization in Cobaloximes», Inorg. Chim. Acta 1986, 111, L19-L21. S. Alvarez and R. Hoffmann, «The Mechanism of Generation of Hydrogen from Water with the Aid of Transition-Metal Dithiolenes», An. Quim. Ser. B 1986, 82, 52-56. C. Lopez and S. Alvarez, «Synthesis and Characterization of New Dinuclear and Trinuclear Cyano-Bridged Bis(Dioximato)Cobalt(Iii) Complexes», Transition Metal Chem.1986, 11, 16-19. 1985 Y. Jiang, S. Alvarez and R. Hoffmann, «Binuclear and Polymeric Gold(I) Complexes», Inorg. Chem. 1985, 24, 749-757. S. Alvarez, V. Tabacik and J. Casabo, «Vibrational-Spectra and Normal Coordinate Analysis of 2 Isotopomers of the Thiosulfate Ion», J. Mol. Struct. 1985, 130, 235-243. S. Alvarez, R. Vicente and R. Hoffmann, «Dimerization and Stacking in Transition-Metal Bisdithiolenes and Tetrathiolates», J. Am. Chem. Soc. 1985, 107, 6253-6277. 1984 S. Alvarez, C. Lopez and M. J. Bermejo, «C-N Stretching Force-Constants in Cyano Complexes – General Trends for Polycyano, Mixed-Ligand and Cyano-Bridged Complexes», Trans. Metal Chem. 1984, 9, 123-126. M. J. Bermejo and S. Alvarez, «Binuclear Nickel Cobalt Cyano-Bridged Complexes Showing Long-Range Proton Shielding», Inorg. Chim. Acta 1984, 82, L23-L26. A. Labarta, E. Molins, X. Vinas, J. Tejada, A. Caubet and S. Alvarez, «Electronic-Structure Determination of Iron(Ii) Phthalocyanine Via Magnetic-Susceptibility and Mössbauer Measurements», J. Chem. Phys. 1984, 80, 444-448. S. Alvarez and E. Canadell, «Symmetry Constraints to the Electrical-Conductivity of Partially Oxidized Stacks of Metal Bis(Dioximates)», Solid State Commun. 1984, 50, 141-144. E. Canadell and S. Alvarez, «Theoretical-Study of the Electrical Behavior of One-Dimensional Metallophthalocyanines and Related Metallomacrocyclic Compounds», Inorg. Chem. 1984, 23, 573-579. S. Alvarez, V. Tabacik and J. Casabo, «General Quadratic Force-Field of the Sulfate Ion and the Relationships between Different Force-Fields in Tetrahedral Molecules», Theochem-J. Mol. Struct. 1984, 15, 293-300. 1983 E. Molins, A. Labarta, J. Tejada, A. Caubet and S. Alvarez, «Mössbauer Studies on One-Dimensional Iron Phthalocyanines», Trans. Metal Chem. 1983, 8, 377-380. X. Solans, M. Fontaltaba, M. J. Bermejo and S. Alvarez, «Diamminebis(Dimethylglyoximato)Cobalt(Iii) Tetracyanonickelate(Ii) Hexahydrate, 2C8H20CoN6O4+.C4N4Ni2-.6H2O», Acta Cryst. C, Cryst. Struct. Commun. 1983, 39, 1510-1512. 1982 S. Alvarez, «C-N Stretching Force-Constants in Cyano Complexes», Trans. Metal Chem. 1982, 7, 116-118. S. Alvarez and C. Lopez, «Linkage Isomerism in Cyanoaquobis(Dimethyl-Glyoximato)Cobalt(III)», Inorg. Chim. Acta Lett. 1982, 64, L99-L100. 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

1994 E. Ruiz, S. Alvarez and P. Alemany, «Electronic-Structure and Properties of Hexagonal Wurtzite-Type SiC», Int. J. Quantum Chem. 1994, 52, 365-373. G. Aullon, P. Alemany and S. Alvarez, «Through-Ring Bonding in Edge-Sharing Dimers of Square-Planar Complexes», J. Organomet. Chem. 1994, 478, 75-82. E. Ruiz, S. Alvarez, R. Hoffmann and J. Bernstein, «Crystal Orbital Displacement Analysis of Interactions in the Solid-State – Application to the Study of Host-Guest Interactions in the Hofmann Clathrates», J. Am. Chem. Soc. 1994, 116, 8207-8221. O. Rossell, M. Seco, G. Segales and S. Alvarez, «(PPh4)[Mn3(Co)12(μ3-H)(μ-Hg(Mo(CO)3(η5-C5H5))] – the 1st Example of a Mercury-Containing Planar Triangulated Rhomboidal Metal Cluster», Organometallics 1994, 13, 2205-2212. E. Ruiz, S. Alvarez and P. Alemany, «Electronic-Structure and Properties of AlN», Phys. Rev. B 1994, 49, 7115-7123. 1993 G. Aullon and S. Alvarez, «Pyramidality Effect on Rh(II)-Rh(II) Single Bonds», Inorg. Chem. 1993, 32, 3712-3719. F. Mota, J. J. Novoa, J. Losada, S. Alvarez, R. Hoffmann and J. Silvestre, «Pyramidality and Metal-Metal Multiple Bonding – Structural Correlations and Theoretical-Study», J. Am. Chem. Soc. 1993, 115, 6216-6229. P. Alemany, V. G. Zubkov, S. Alvarez, V. P. Zhukov, V. A. Pereliaev, I. Kontsevaya and A. Tyutyunnik, «Ca0.95Nb3O6 – Crystal and Electronic-Structure», J. Solid State Chem. 1993, 105, 27-35. E. Ruiz and S. Alvarez, «Coordination Modes and Fluxional Behavior of the Trithiopentalene Ligands (Ttp) in [Au(Ttp)Cl] – a Theoretical-Study», New J. Chem. 1993, 17, 147-152. J. M. Gilaberte, C. Lopez, S. Alvarez, M. Fontbardia and X. Solans, «NMR-UV-Structure Relationships in Bis(Dimethylglyoximato)Cobalt(Iii) Complexes», New J. Chem. 1993, 17, 193-200. G. A. Carriedo, N. G. Connelly, S. Alvarez, E. Perezcarreno and S. Garciagranda, «Mixed Valency in Binuclear Cyano-Bridged Manganese Bis(Carbonyl) Complexes and Stereochemical Control of Their Oxidation – a Molecular-Orbital Study», Inorg. Chem. 1993, 32, 272-276. 1992 M. Ferrer, R. Reina, O. Rossell, M. Seco, S. Alvarez, E. Ruiz, M. A. Pellinghelli and A. Tiripicchio, «Unprecedented Trimetallic Cluster with an Inplane μ3-Hydride Ligand – X-Ray Crystal-Structure of [Mo2(CO)8(μ-Dppm)(μ3-H)(μ-AuPPh3)]», Organometallics 1992, 11, 3753-3759. P. Alemany and S. Alvarez, «Bonding and Structure in L4M2(μ-XRn)2 Diamonds of Tetrahedral d10 Ions – Effect of Substituents on the M···M Interaction», Inorg. Chem.1992, 31, 4266-4275. R. Orlando, C. Pisani, E. Ruiz and P. Sautet, «Abinitio Study of the Bare and Hydrated (001) Surface of Tetragonal Zirconia», Surf. Sci. 1992, 275, 482-492. P. Alemany and S. Alvarez, «Electronic-Structure Calculations and X-Ray-Emission Spectra of Some Metal Phosphides», Solid State Commun. 1992, 83, 447-450. P. Alemany and S. Alvarez, «Theoretical-Study of Bonding and Electrical-Conductivity in Compounds with the NbAs2 Structure», Inorg. Chem. 1992, 31, 3007-3010. C. Lopez, S. Alvarez, X. Solans and M. Fontbardia, «The Influence of Equatorial Bulky Substituents on the Properties of Organometallic Bis(Dioximato)Cobalt(Iii) Compounds – Structural Comparison between Trans-[Co(Dpgh)2(R)(L)] Complexes [Dpgh = Diphenylglyoximato–)] and Other B12 Models», Polyhedron 1992, 11, 1637-1646. I. Castro, J. Sletten, J. Faus, M. Julve, Y. Journaux, F. Lloret and S. Alvarez, «Exchange Interaction through a Croconato Bridge – Synthesis, Crystal-Structure, and Magnetic-Properties of (μ-Croconato)Bis[(Bis(2-Pyridylcarbonyl)Amido)Copper(Ii)] Trihydrate», Inorg. Chem. 1992, 31, 1889-1894. S. Alvarez and F. Serratosa, «Symmetry Guidelines for the Design of Convergent Syntheses – on Narcissistic Coupling and La-Coupe-Du-Roi», J. Am. Chem. Soc. 1992, 114, 2623-2630. P. Alemany, S. Alvarez, M. H. Whangbo and M. Evain, «Electronic-Structure, Bonding, and Properties of CuP2«, Inorg. Chem. 1992, 31, 119-124. 1991 C. Lopez, S. Alvarez, M. Fontbardia and X. Solans, «New Organometallic Cobaloximes Containing an Equatorial Diphenylglyoximato(-1) Ligand – Comparison between Their Properties and Those of Other B12-Model Compounds – Crystal-Structure of Trans-[Co(Dpgh)2(CH3)(Pyridine)]», J. Organomet. Chem. 1991, 414, 245-259. S. Alvarez, O. Rossell, M. Seco, J. Valls, M. A. Pellinghelli and A. Tiripicchio, «Square Fe2Au2 and Triangular Fe2Au Clusters – a Reversible Transformation – X-Ray Crystal-Structure of [Fe2Au2(CO)8(μ-dppm)] (dppm = Bis(Diphenylphosphino)Methane)», Organometallics 1991,10, 2309-2314. A. W. E. Chan, R. Hoffmann and S. Alvarez, «Electronic-Structure of a [Tc2(μ-O)3Cp]n Polymer with a Very Short Metal-Metal Bond», Inorg. Chem. 1991, 30, 1086-1093. J. Ribas, A. Garcia, R. Costa, M. Monfort, S. Alvarez, C. Zanchini, X. Solans and M. V. Domenech, «Dinuclear Complexes of Copper(Ii) Derived from (1,3-Propanediylbis(Oxamato))Cuprate(Ii) – Magnetostructural Correlations», Inorg. Chem. 1991, 30, 841-845. 1990 J. Losada, S. Alvarez, J. J. Novoa, F. Mota, R. Hoffmann and J. Silvestre, «The Large Range of Cr-Cr Quadruple Bond Distances – Structural and Theoretical-Analysis», J. Am. Chem. Soc. 1990, 112, 8998-9000. P. Alemany and S. Alvarez, «Magnetic Exchange Interactions in One-Dimensional Cooper(Ii) Compounds», Chem. Mater. 1990, 2, 723-728. S. Alvarez, M. Julve and M. Verdaguer, «Oxalato-Bridged and Related Dinuclear Copper(Ii) Complexes – Theoretical-Analysis of Their Structures and Magnetic Coupling», Inorg. Chem. 1990, 29, 4500-4507. P. Alemany and E. Vilaseca, «Monte-Carlo Study of Lactone Formation Kinetics», J. Mol. Struct. 1990, 239, 193-203. P. Alemany, S. Alvarez and R. Hoffmann, «The Electronic-Structure of Ba7Ga4Sb9, a Compound Seemingly Probing the Limits of the Zintl Concept», Inorg. Chem. 1990, 29, 3070-3073. D. W. Jung, M. H. Whangbo and S. Alvarez, «Importance of the X4-Ring Orbitals for the Semiconducting, Metallic, or Superconducting Properties of Skutterudites MX3 and RM4X12«, Inorg. Chem. 1990, 29, 2252-2255. 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

1999 E. Ruiz, J. Cano, S. Alvarez and P. Alemany, «Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes», J. Comput. Chem. 1999, 20, 1391-1400. S. Alvarez, «Bonding and stereochemistry of three-coordinated transition metal compounds», Coord. Chem. Rev.1999, 193-5, 13-41. A. Buljan, P. Alemany and E. Ruiz, «Electronic structure and bonding in CuMO2 (M = Al, Ga, Y) delafossite-type oxides: An ab initio study», J. Phys. Chem. B 1999, 103, 8060-8066. J. Cano, E. Ruiz, P. Alemany, F. Lloret and S. Alvarez, «Theoretical study of the exchange coupling in copper(II) binuclear compounds with oxamidate and related polyatomic bridging ligands», J. Chem. Soc. Dalton Trans. 1999, 1669-1676. G. Aullon, G. Ujaque, A. Lledos and S. Alvarez, «Edge-sharing binuclear d8 complexes with XR bridges: Theoretical and structural database study of their molecular conformation», Chem. Eur. J. 1999, 5, 1391-1410. S. Alvarez, A. A. Palacios and G. Aullon, «Ligand orientation effects on metal-metal, ligand-ligand and metal-ligand interactions», Coord. Chem. Rev. 1999, 185-6, 431-450. P. Alemany, J. Llanos and S. Alvarez, «Tetrahedral d0 and d10 transition metal ions sharing edges in the solid state: electronic structure and bonding», J. Chem. Soc. Dalton Trans. 1999, 1235-1240. A. A. Palacios, P. Alemany and S. Alvarez, «Electronic structure and bonding in tricoordinate amido complexes of transition metals», Inorg. Chem. 1999, 38, 707-715. S. Marchal, V. Moreno, G. Aullon, S. Alvarez, M. Quiros, M. Font-Bardia and X. Solans, «Synthesis and study of trinuclear Pd(II) and Pt(II) complexes with 2-mercaptonicotinic acid – Crystal and molecular structure of [Pd3(mercaptonicotinic acid)3Cl3]», Polyhedron 1999, 18, 3675-3682. 1998 E. Ruiz, S. Alvarez and P. Alemany, «Theoretical search for new ferromagnetically coupled transition metal complexes», Chem. Commun. 1998, 2767-2768. E. Ruiz and M. C. Payne, «One-dimensional intercalation compound 2HgS·SnBr2: Ab initio electronic structure calculations and molecular dynamics simulations», Chem. Eur. J. 1998, 4, 2485-2492. E. Ruiz, J. Cano, S. Alvarez and P. Alemany, «Magnetic coupling in end-on azido-bridged transition metal complexes: A density functional study», J. Am. Chem. Soc. 1998, 120, 11122-11129. Ibarz, E. Ruiz and S. Alvarez, «Electronic structure of host lattices for intercalation compounds: SnS2, SnSe2, ZrS2, and TaS2«, Chem. Mater. 1998, 10, 3422-3428. Ibarz, E. Ruiz and S. Alvarez, «Theoretical study of the intercalation of cobaltocene in metal chalcogenides», J. Mater. Chem. 1998, 8, 1893-1900. X. Y. Liu, F. Mota, P. Alemany, J. J. Novoa and S. Alvarez, «Association of two-coordinate copper(I) complexes: switching on and off Cu···Cu, ligand···ligand and Cu-ligand interactions», Chem. Commun. 1998, 1149-1150. M. Llunell, S. Alvarez and P. Alemany, «Skutterudite vs. ReO3 structures for MX3 solids: electronic requirements», J. Chem. Soc. Dalton Trans. 1998, 1195-1200. X. Y. Liu, A. A. Palacios, J. J. Novoa and S. Alvarez, «Framework bonding and coordination sphere rearrangement in the M2X2 cores of synthetic analogues of oxyhemocyanin and related Cu and Pt complexes», Inorg. Chem. 1998, 37, 1202-1212. G. Aullon, D. Bellamy, L. Brammer, E. A. Bruton and A. G. Orpen, «Metal-bound chlorine often accepts hydrogen bonds», Chem. Commun. 1998, 653-654. J. Cano, P. Alemany, S. Alvarez, M. Verdaguer and E. Ruiz, «Exchange coupling in oxalato-bridged copper(II) binuclear compounds: A density functional study», Chem. Eur. J.1998, 4, 476-484. G. Aullon, G. Ujaque, A. Lledos, S. Alvarez and P. Alemany, «To bend or not to bend: Dilemma of the edge-sharing binuclear square planar complexes of d8 transition metal ions», Inorg. Chem. 1998, 37, 804-813. J. Ribas, C. Diaz, R. Costa, J. Tercero, X. Solans, M. Font-Bardia and H. Stoeckli-Evans, «Synthesis and magnetic properties of four new (Cu-Ni)2 tetranuclear complexes of general formula [Cu(oxpn)Ni(μ-NCS)(H2O)(aa)]2(X)]2 (oxpn = N,N ‘-bis(3-aminopropyl)oxamide; aa = bidentate amine; X = ClO4– or PF6–). Ferro- and antiferromagnetic alternation», Inorg. Chem. 1998, 37, 233-239. J. Cano, E. Ruiz, S. Alvarez and M. Verdaguer, «Spin density distribution in transition metal complexes: Some thoughts and hints», Comments Inorg. Chem. 1998, 20, 27-56. 1997 E. Ruiz, S. Alvarez, P. Alemany and R. A. Evarestov, «Electronic structure and properties of Cu2O», Phys. Rev. B 1997, 56, 7189-7196. E. Ruiz, P. Alemany, S. Alvarez and J. Cano, «Structural modeling and magneto-structural correlations for hydroxo-bridged copper(II) binuclear complexes», Inorg. Chem.1997, 36, 3683-3688. G. Aullon and S. Alvarez, «Pyramidality effect on metal-metal single bonds», J. Chem. Soc. Dalton Trans. 1997, 2681-2687. G. Aullon and S. Alvarez, «Chain conformation and metal···metal contacts in dimers and stacks of d8-ML4 complexes: Electronic effects», Chem. Eur. J. 1997, 3, 655-664. X. Y. Liu and S. Alvarez, «M2L6 complexes with triple Mo-Mo and W-W bonds: Molecular topology and inverted pyramidality effect», Inorg. Chem. 1997, 36, 1055-1060. J. V. Cuevas, A. A. Palacios and S. Alvarez, «Electronic structure and bonding in the Hoppe anions [Fe2O5]6- and [Co2O4]4-«, New J. Chem. 1997, 21, 301-308. A. Buljan, P. Alemany and E. Ruiz, «Electronic structure and dynamic properties of solid alkali cyanides», J. Phys. Chem. A1997, 101, 1393-1399. E. Ruiz, P. Alemany, S. Alvarez and J. Cano, «Toward the prediction of magnetic coupling in molecular systems: Hydroxo- and alkoxo-bridged Cu(II) binuclear complexes», J. Am. Chem. Soc. 1997, 119, 1297-1303. O. Rossell, M. Seco, G. Segales, S. Alvarez, M. A. Pellinghelli, A. Tiripicchio and D. deMontauzon, «Iron-gold (or -mercury) carbide clusters derived from [Fe6C(CO)16]2-. X-ray crystal structures of (NEt4)[Fe6C{AuPPh3}(CO)16] and [Fe4C{AuPPh3}(CO)11(NO)]», Organometallics 1997, 16, 236-245. A. A. Palacios, P. Alemany, S. Alvarez and R. Hoffmann, «Electronic structure and bonding in BaNi2P4«, An. Quim. Int. Ed. 1997, 93, 385-393. 1996 G. Aullon, P. Alemany and S. Alvarez, «On the existence of a pyramidality effect in d8···d8 contacts. Theoretical study and structural correlation», Inorg. Chem. 1996, 35, 5061-5067. M. Llunell, S. Alvarez, P. Alemany and R. Hoffmann, «Electronic structure, bonding, and electrical properties of MoNiP8«, Inorg. Chem. 1996, 35, 4683-4689. E. Ruiz, D. R. Salahub and A. Vela, «Charge-transfer complexes: Stringent tests for widely used density functionals», J. Phys. Chem. 1996, 100, 12265-12276. P. Román, C. Guzmán-Miralles, A. Luque, J. I. Beitia, J. Cano, F. Lloret, M. Julve and S. Alvarez, «Influence of the peripheral ligand atoms on the exchange interaction in oxalato-bridged nickel(II) complexes: An orbital model. Crystal structures and magnetic properties of (H3dien)2[Ni2(ox)5]·12H2O and [Ni2(dien)2(H2O)2(ox)]Cl-2«, Inorg. Chem. 1996, 35, 3741-3751. K. Kadas, S. Alvarez, E. Ruiz and P. Alemany, «Structure of the non-polar (10-10) surfaces of AlN and α-SiC, a periodic Hartree-Fock study», Surf. Sci. 1996, 355, 167-176. G. Aullon and S. Alvarez, «Axial bonding capabilities of square planar d8-ML4 complexes. Theoretical study and structural correlations», Inorg. Chem. 1996, 35, 3137-3144. V. Zhukov, S. Alvarez and D. Novikov, «Electronic band structure of the magnetic layered semiconductors MPS3 (M=Mn, Fe and Ni)», J. Phys. Chem. Solids 1996, 57, 647-652. M. Llunell, P. Alemany, S. Alvarez, V. P. Zhukov and A. Vernes, «Electronic structure and bonding in skutterudite-type phosphides», Phys. Rev. B 1996, 53, 10605-10609. K. Kadas, S. Alvarez, E. Ruiz and P. Alemany, «Ab initio study of AlN and

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