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1988 1989 1990 1991 1992 1993 1994 1995 1996 1997
1998 1999 2000 2001 2002 2003 2004 2005 2006 2007
2008 2009

1988

  1. "Importance of Metal-Metal Interactions through the P-P Bonds for the Multidimensional Electrical Properties of MP4 (M = V, Cr, Mo)"
    S. Alvarez, J. Fontcuberta and M.-H. Whangbo
    Inorg. Chem. 1988, 27, 2702-2706.

  2. "Structure and Stability of the X3- Systems (X = F, Cl, Br)"
    J. J. Novoa, F. Mota and S. Alvarez
    J. Phys. Chem. 1988, 92, 6561-6566.

  3. "Cis- and trans- Effects and NMR Correlations in Organometallic Cobaloximes"
    J. M. Gilaberte, C. López and S. Alvarez
    J. Organomet. 1988, 342, C13-C14.

  4. "Monte Carlo Simulation of 1,2-Dichloroethane in Dilute Benzene Solution"
    P. Alemany and E. Vilaseca
    J. Mol. Struct. (Theochem) 1988, 181, 345-352.

1989

  1. "On the Existence of a Quadruplet Ground State for the BO2 and AlO2 Molecules"
    F. Arnau, F. Mota, J. J. Novoa and S. Alvarez
    Quantum Chemistry - Basic Aspects, Actual Trends; R. Carbó Ed.; Elsevier: Amsterdam (1989), 377-383.

  2. "Importance of Weak Hydrogen Bonding C-H···Donor and C-H···Anion Interactions in Governing the Structural Properties of Organic Donors BEDT-TTF and BEDO-TTF and Their Charge-Transfer Salts"
    M.-H. Whangbo, D. Jung, J. Ren, M. Evain, J. J. Novoa, F. Mota, S. Alvarez, J. M. Williams, M. A. Beno, A. M. Kini, H.-H. Wang and J. R. Ferraro
    The Physics and Chemistry of Organic Superconductors; G. Saito and S. Kagoshima, Eds.; Springer-Verlag: Berlin-Heidelberg (1989), 262-266.

  3. "Anionic Trimetallic Compounds Containing Fe-E-M Skeletons (E = Zn, Cd, Hg; M = Fe, Mo, W). X-ray Crystal Structure of [N(PPh3)2][(OC)4Fe-Hg-Fe(CO)4]"
    S. Alvarez, M. Ferrer, R. Reina, O. Rossell, M. Seco and X. Solans
    J. Organomet. Chem. 1989, 377, 291-303.

  4. "A Monte Carlo Study of the Benzene Effect on the Dipole Moment of 1,2-Dichloroethane"
    P. Alemany and E. Vilaseca
    Chem. Phys. Lett. 1989, 156, 525-532.

1990

  1. "Importance of the X4 Ring Orbitals for the Semiconducting, Metallic or Superconducting Properties of Skutterudites MX3 and RM4X12 and its A.logues"
    D. Jung, M.-H. Whangbo and S. Alvarez
    Inorg. Chem. 1990, 29, 2252-2255.

  2. "The Electronic Structure of Ba7Ga4Sb9, a Compound Seemingly Probing the Limits of Zintl Concept"
    P. Alemany, S. Alvarez and R. Hoffmann
    Inorg. Chem. 1990, 29, 3070-3073.

  3. "Monte Carlo Study of Lactone Formation Kinetics"
    P. Alemany and E. Vilaseca
    J. Mol. Struct. 1990, 239, 193-203.

  4. "Magnetic Exchange Interactions in One-dimensional Copper(II) Compounds with Square-pyramidal or Trigonal Bipyramidal Structures"
    P. Alemany and S. Alvarez
    Chem. Mater. 1990, 2, 723-728.

  5. "Theoretical A.lysis of the Structures of Oxalato-bridged and Related Cu(II) Dinuclear Complexes"
    S. Alvarez, M. Julve and M. Verdaguer
    Inorg. Chem. 1990, 29, 4500-4507.

  6. "The Large Range of Cr-Cr Quadruple Bond Distances: Structural and Theoretical A.lysis"
    J. Losada, S. Alvarez, J. J. Novoa, F. Mota, R. Hoffmann and J. Silvestre
    J. Am. Chem. Soc. 1990, 112, 8998-9000.

1991

  1. "Dinuclear Complexes of Cu(II) derived from 1,3-Propylenebis(oxamato)cuprate(II). Magneto-Structural Correlations"
    J. Ribas, A. García, R. Costa, M. Monfort, S. Alvarez, C. Zanchini, X. Solans and M. V. Domenech
    Inorg. Chem. 1991, 30, 841-845.

  2. "The Electronic Structure of a [Tc2(µ-O)3Cp]n Polymer with a Very Short Metal-Metal Bond"
    A. W. E. Chan, R. Hoffmann and S. Alvarez
    Inorg. Chem. 1991, 30, 1086-1093

  3. "Square Fe2Au2 and Triangular Fe2Au Clusters: A Reversible Transformation. X-ray Crystal Structure of [Fe2Au2(CO)8(µ-dppm)]"
    S. Alvarez, O. Rossell, M. Seco, J. Valls, M. A. Pellinghelli and A. Tiripicchio
    Organometallics 1991, 10, 2309-2314.

  4. "New Organometallic Cobaloximes containing an Equatorial Diphenylglyoximato(-1) Ligand. Comparison Between their Properties and Those of other B12 Model Compounds. X-Ray Crystal Structure of trans-[Co(dpgH)2(CH3)(pyridine)]"
    C. López, S. Alvarez and X. Solans
    J. Organomet. Chem. 1991, 414, 245-259.

1992

  1. "Electronic Structure, Bonding and Properties of CuP2"
    P. Alemany, S. Alvarez, M.-H. Whangbo and M. Evain
    Inorg. Chem. 1992, 31, 119-124.

  2. "Symmetry Guidelines for the Design of Convergent Syntheses. On Narcissistic Coupling and La Coupe du Roi"
    S. Alvarez and F. Serratosa
    J. Am. Chem. Soc. 1992, 114, 2623-2630.

  3. "Exchange Interaction through Croconato Bridge: Synthesis, Crystal Structure and Magnetic Properties of (µ-croconato)bis[{bis(2-pyridylcarbonyl)amido}copper(II)] Trihydrate"
    I. Castro, J. Sletten, J. Faus, M. Julve, Y. Journaux, F. Lloret and S. Alvarez
    Inorg. Chem. 1992, 31, 1889-1894.

  4. "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(1-)) and other B12 Models"
    C. López, S. Alvarez, X. Solans and M. Font-Bardia
    Polyhedron 1992, 11, 1637-1646.

  5. "Theoretical Study of Bonding and Electrical Properties of Ca0.95Nb3O6"
    P. Alemany, V. G. Zubkov, S. Alvarez, V. P. Zhukov, V. A. Pereliaev, I. Kontsevaya and A. Tyutyunnik
    Butll. Soc. Cat. Cièn. 1992, 13, 251-257.

  6. "Electronic Structure Calculations and Interpretation of X-Ray Emission Spectra of some Metal Phosphides"
    P. Alemany and S. Alvarez
    Solid State Commun. 1992, 83, 447-450.

  7. "Ab Initio Study of the Bare and Hydrated (001) Surface of Tetragonal Zirconia"
    R. Orlando, C. Pisani, E. Ruiz and P. Sauet
    Surf. Sci. 1992, 275, 482-492.

  8. "Theoretical Study of Bonding and Electrical Conductivity in Compounds with NbAs2 Structure"
    P. Alemany and S. Alvarez
    Inorg. Chem. 1992, 31, 3007-3010.

  9. "Unprecedent Trimetallic Cluster with an In-Plane µ3-Hydride Ligand. X-ray Crystal Structure of [Mo2(CO)8(µ-dppm)(µ3-H)(µ-AuPPh3)]"
    M. Ferrer, R. Reina, O. Rossell, M. Seco, S. Alvarez, E. Ruiz, M. A. Pellinghelli and A. Tiripicchio
    Organometallics 1992, 11, 3753-3759.

  10. "Bonding and Structure in [L4M2(µ-XRn)2] Diamonds of Tetrahedral d10 Ions. Effect of Substituents on the M···M Interaction"
    P. Alemany and S. Alvarez
    Inorg. Chem. 1992, 31, 4266-4275.

1993

  1. "Mixed Valency in Binuclear Cyano-bridged Manganese Bis(carbonyl) Complexes and Stereochemical Control of Their Oxidation. A Molecular Orbital Study"
    G. A. Carriedo, N. G. Connelly, S. Alvarez, E. Pérez-Carreño and S. García-Granda
    Inorg. Chem. 1993, 32, 272-276.

  2. "Cis- and trans- Effects: NMR and NMR-UV Correlations in Inorganic and Organometallic Cobaloximes. Crystal Structure of [Co(dmgH)2(N3)(lutidine)] and NMR Correlations in Inorganic and Organometallic Cobaloximes"
    J. M. Gilaberte, C. López, S. Alvarez, M. Font-Bardia and X. Solans
    New J. Chem. 1993, 17, 193-200.

  3. "Ca0.95Nb3O6: Crystal and Electronic Structure"
    P. Alemany, V. G. Zubkov, S. Alvarez, V. P. Zhukov, V. A. Pereliaev, I. Kontsevaya and A. Tyutyunnik
    J. Solid State Chem. 1993, 105, 27-35.

  4. "Coordination Modes and Fluxional Behavior of the Trithiopentalene Ligands (TTP) in [Au(TTP)Cl]. A Theoretical Study"
    E. Ruiz and S. Alvarez
    New J. Chem. 1993, 17, 147-152.

  5. "Metal-Ceramic Interface Adhesion: Band Structure Calculations on Pt-NiO Couples"
    R. S. Boorse, P. Alemany, James M. Burlitch and R. Hoffmann
    Chem. Mater. 1993, 5, 459-464.

  6. "Theoretical Study of Transition Metal Adhesion on Doped Al2O3"
    P. Alemany, R. S. Boorse, J. M. Burlitch and R. Hoffmann
    Chem. Mater. 1993, 5, 465-471.

  7. "Pyramidality and Metal-Metal Multiple Bonding: Structural Correlations and Theoretical Study"
    F. Mota, J. J. Novoa, J. Losada, S. Alvarez, R. Hoffmann and J. Silvestre
    J. Am. Chem. Soc. 1993, 115, 6216-6229.

  8. "Pyramidality Effect on Rh(II)-Rh(II) Single Bonds"
    G. Aullón and S. Alvarez
    Inorg. Chem. 1993, 32, 3712-3719.

  9. "Adhesion of Rhodium, Palladium and Platinum to Alumina, and the Reduction of NO on the Resulting Surfaces: A Theoretical A.lysis"
    T. R. Ward, P. Alemany and R. Hoffmann
    J. Phys. Chem. 1993, 97, 7691-7699.

  10. "Metal-Ceramic Adhesion: Quantum Mechanical Modeling of Transition Metal-Al2O3 Interfaces"
    P. Alemany, R. S. Boorse, J. M. Burlitch and R. Hoffmann
    J. Phys. Chem. 1993, 97, 8464-8475.

  11. "Toroidal Nickel Thiolates: Structure and Bonding"
    P. Alemany and R. Hoffmann
    J. Am. Chem. Soc. 1993, 115, 8290-8297.

1994

  1. "Adhesion of Rh, Pd and Pt to Alumina and Nitric Oxide Reactions on the Resulting Surfaces: Model Calculations"
    T. R. Ward, P. Alemany and R. Hoffmann
    Environmental Catalysts; J. Armor, Ed. (ACS Symposium Series); ACS: Washington (1994); 552, 140-156.

  2. "Interacciónes Débiles en Estado Sólido: Buscando una Aguja en un Pajar"
    S. Alvarez
    Rev. Real Acad. 1994, 88, 353-360.

  3. "(PPh4)[Mn3(CO)12(µ-H)(µ-Hg{Mo(CO)3Cp})]: The First Example of a Mercury-containing Planar Triangulated Romboidal Metal Cluster"
    O. Rossell, M. Seco, G. Segalés and S. Alvarez
    Organometallics 1994, 13, 2205-2212.

  4. "A Comparative Study on the Structure of M2Se and M2I+ (M = Ag, Au) Using Pseudopotentials and Full Ab Initio Methods"
    P. Alemany, J. J. Novoa and L. Bengtsson
    Int. J. Quantum Chem. 1994, 52, 1-8.

  5. "Electronic Structure and Properties of Hexagonal Wurtzite-type SiC"
    E. Ruiz, S. Alvarez and P. Alemany
    Int. J. Quantum Chem. 1994, 52, 365-373.

  6. "Metal-Ceramic Adhesion: Band Structure Calculations on Transition Metal-AlN Interfaces"
    P. Alemany
    Surf. Sci. 1994, 314, 114-128.

  7. "Electronic Structure and Properties of AlN"
    E. Ruiz, S. Alvarez and P. Alemany
    Phys. Rev. B 1994, 49, 7115-7123.

  8. "Through-Ring Bonding in Edge-Sharing Dimers of Square-Planar Complexes"
    G. Aullón, P. Alemany and S. Alvarez
    J. Organomet. Chem. 1994, 478, 75-82.

  9. "Crystal Orbital Displacement A.lysis of Interactions in the Solid State. Application to the Study of Host···Guest Interactions in Hofmann Clathrates"
    E. Ruiz, S. Alvarez, R. Hoffmann and J. Bernstein
    J. Am. Chem. Soc. 1994, 116, 8207-8221.

1995

  1. "Heterodox Bonding Effects between Transition Metal Atoms"
    S. Alvarez, P. Alemany, G. Aullón, A. A. Palacios and J. J. Novoa
    The Synergy Between Dynamics and Reactivity at Cluster and Surfaces; L. J. Farrugia, Ed. (NATO ASI Series C); Kluwer Academic Publishers: Dordrecht (1995); 465, 241-255.

  2. "Determining and Extending the Domain of Exchange and Correlation Functionals"
    E. I. Proynov, E. Ruiz, A. Vela and D. R. Salahub
    Int. J. Quantum Chem. Symp. 1995, 29, 61-78.

  3. "Electronic Structure, Chemical Bonding and Jahn-Teller Distortions in CdPS3"
    V. P. Zhukov, F. Boucher, P. Alemany, M. Evain and S. Alvarez
    Inorg. Chem. 1995, 34, 1159-1163.

  4. "Ab initio Study of the Intermolecular Interactions in the Hofmann Clathrates"
    E. Ruiz J. J. Novoa and S. Alvarez
    J. Phys. Chem. 1995, 99, 2296-2306.

  5. "Defining the Domain of Density Functionals Charge-Transfer Complexes"
    E. Ruiz, D. R. Salahub and A. Vela
    J. Am. Chem. Soc. 1995, 117, 1141-1142.

  6. "Electronic Structure and Bonding in CaC2"
    E. Ruiz and P. Alemany
    J. Phys. Chem. 1995, 99, 3114-3119.

  7. "Host···Guest Interactions in the Pyrrole and Aniline Hofmann Clathrates. A Theoretical Study"
    E. Ruiz and S. Alvarez
    Inorg. Chem. 1995, 34, 3260-3269.

  8. "Intercalation of Halogen Molecules in Alkali Fluoride Lattices: A Theoretical Study"
    E. Ruiz and S. Alvarez
    J. Am. Chem. Soc. 1995, 117, 2877-2883.

  9. "On the Bonding Nature of the M···M Interactions in Dimers of Square-Planar Pt(II) and Rh(I) Complexes"
    J. J. Novoa, G. Aullón, P. Alemany and S. Alvarez
    J. Am. Chem. Soc. 1995, 117, 7169-7171.

  10. "Theoretical Study of Host···Guest Interactions in Clathrates with Cd(CN)2 Host"
    E. Ruiz and S. Alvarez
    Inorg. Chem. 1995, 34, 5845-5851.

  11. "Electronic Band Structure and Magnetic Coupling in the Chain Compounds Ba2MnX3 (X = S, Se, Te)"
    V. P. Zhukov and S. Alvarez
    New J. Chem. 1995, 19, 1227-1231.

1996

  1. "Theoretical Aspects of the Adhesion of Metals to Oxides and Nitrides"
    P. Alemany, R. S. Boorse, J. M. Burlitch and R. Hoffmann
    Chemical Physics on the Border of the XXI Century: to the 100 Anniversary of Academician N.N. Semenov; Nauka: Moscow (1996); 89-103.

  2. "Density Functional Theory: Improving the Functionals Extending Applications"
    E. I. Proynov, E. Ruiz, D. R. Salahub and A. Vela
    New Methods in Quantum Chemistry; (NATO ASI, subseries 3); Kluwer Academic Publishers: Dordrecht (1996); vol 3.

  3. "Electronic Band Structure of The Magnetic Layered MPS3 Compounds (M = Mn, Fe, Ni)"
    V. P. Zhukov, S. Alvarez and D. Novikov
    J. Phys. Chem. Solids 1996, 57, 647-652.

  4. "Anhydrous trans-(Aniline)chlorobis(dimethylglyoximato)cobalt(III)"
    X. Solans, M. Font-Bardia, C. López and S. Alvarez
    Acta Cryst., Sect. C 1996, 52, 63-67.

  5. "Structure of the Non-polar (10-10) Surfaces of AlN and alpha-SiC: A Periodic Hartree-Fock Study"
    K. Kádas, S. Alvarez, E. Ruiz and P. Alemany
    Surf. Sci. 1996, 355, 167-176.

  6. "Ab Initio Study of AlN and alpha-SiC (11-20) Surface Relaxation"
    K. Kádas, S. Alvarez, E. Ruiz and P. Alemany
    Phys. Rev. B 1996, 53, 4933-4938.

  7. "Axial Bonding Capabilities of Square-Planar d8-ML4 Complexes: Theoretical Study and Structural Correlations"
    G. Aullón and S. Alvarez
    Inorg. Chem. 1996, 35, 3137-3144.

  8. "Influence of the Peripheral Ligand Atoms on the Exchange Interaction in Oxalato-Bridge Nickel(II) Complexes. Crystal Structures and Magnetic Properties of (H3dien)2[Ni2(ox)5]·12H2O and [Ni2(dien)2(H2O)2(ox)]Cl2"
    P. Román, C. Guzmán-Miralles, A. Luque, J. I. Beitia, J. Cano, F. Lloret, M. Julve and S. Alvarez
    Inorg. Chem. 1996, 35, 3741-3751.

  9. "Electronic Structure, Bonding and Electrical Properties of MoNiP8"
    M. Llunell, S. Alvarez, P. Alemany and R. Hoffmann
    Inorg. Chem. 1996, 35, 4683-4689.

  10. "Electronic Structure and Bonding in Skutterudite-type Phosphides"
    M. Llunell, P. Alemany, S. Alvarez, V. P. Zhukov and A. Vernes
    Phys. Rev. B 1996, 53, 10605-10609.

  11. "On the Existence of a Pyramidality Effect in d8···d8 Contacts. Theoretical Study and Structural Correlation"
    G. Aullón, P. Alemany and S. Alvarez
    Inorg. Chem. 1996, 35, 5061-5067.

  12. "Charge-Transfer Complexes: Stringent Tests for Widely Used Density Functionals"
    E. Ruiz, D. R. Salahub and A. Vela
    J. Phys. Chem. 1996, 100, 12265-12276.

1997

  1. "Electronic Structure and Bonding in the Hoppe anions [Fe2O5]6- and [Co2O4]4-"
    J. V. Cuevas, A. A. Palacios and S. Alvarez
    New J. Chem. 1997, 21, 301-308.

  2. "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)]"
    O. Rossell, M. Seco, G. Segalés, S. Alvarez, M. A. Pellinghelli, A. Tiripicchio and D. de Montauzon
    Organometallics 1997, 16, 236-245.

  3. "Electronic Structure and Dynamic Properties of Solid Alkali Cyanides"
    A. Buljan, P. Alemany and E. Ruiz
    J. Phys. Chem. A 1997, 101, 1393-1399.

  4. "M2L6 Complexes with Triple Mo-Mo and W-W Bonds: Molecular Topology and Inverted Pyramidality Effect"
    X.-Y. Liu and S. Alvarez
    Inorg. Chem. 1997, 36, 1055-1060.

  5. "Towards the Prediction of Magnetic Coupling in Molecular Systems: Hydroxo- and Alkoxo-Bridged Cu(II) Binuclear Complexes"
    E. Ruiz, P. Alemany, S. Alvarez and J. Cano
    J. Am. Chem. Soc. 1997, 119, 1297-1303.

  6. "Chain Conformation and Metal···Metal Contacts in Dimers and Stacks of d8-ML4 Complexes: Electronic Effects"
    G. Aullón and S. Alvarez
    Chem. Eur. J. 1997, 3, 655-664.

  7. "Electronic Structure and Properties of Cu2O"
    E. Ruiz, S. Alvarez, P. Alemany and R. A. Evarestov
    Phys. Rev. B 1997, 56, 7189-7196.

  8. "Electronic Structure and Bonding in BaNi2P4"
    A. A. Palacios, P. Alemany, S. Alvarez and R. Hoffmann
    An. Quím. Int. Ed. 1997, 93, 385-393.

  9. "Pyramidality Effect on Metal-Metal Single Bonds"
    G. Aullón and S. Alvarez
    J. Chem. Soc., Dalton Trans. 1997, 2681-2687.

  10. "Structural Modeling and Magneto-Structural Correlations for Hydroxo-Bridged Cu(II) Binuclear Complexes"
    E. Ruiz, P. Alemany, S. Alvarez and J. Cano
    Inorg. Chem. 1997, 36, 3683-3688.

  11. "Origin of the Metal to Insulator Transition in H0.33MoO3"
    R. Rousseau, E. Canadell, P. Alemany, D. H. Galván and R. Hoffmann
    Inorg. Chem. 1997, 36, 4627-4632.

  12. "Oxidation States, Conductivity and Te···Te Short Contacts in the Ternary Transition Metal Tellurides Ta3Pd3Te14 and Ta4Pd3Te16"
    P. Alemany, S. Jobic, R. Brec and E. Canadell
    Inorg. Chem. 1997, 36, 5050-5057.

1998

  1. "Range Coupling in µ-Oxalato Copper(II) Binuclear Compounds: A Density Functional Theoretical Study"
    J. Cano, P. Alemany, S. Alvarez, E. Ruiz and M. Verdaguer
    Chem. Eur. J. 1998, 4, 476-484.

  2. "Spin Density Distribution in Transition Metal Complexes: Some Thoughts and Hits"
    J. Cano, E. Ruiz, S. Alvarez and M. Verdaguer
    Comments Inorg. Chem. 1998, 20, 27-56.

  3. "To Bend or not to Bend: the Dilemma of the Edge sharing Square Planar Complexes of d8 Transition Metal Ions"
    G. Aullón, G. Ujaque, A. Lledós, S. Alvarez and P. Alemany
    Inorg. Chem. 1998, 37, 804-813.

  4. "Metal-bound Chlorine Often Accepts Hydrogen Bonds"
    G. Aullón, D. Bellamy, L. Brammer, E. A. Bruton and A. G. Orpen
    Chem. Commun. 1998, 653-654.

  5. "Framework Bonding and Coordination Sphere Rearrangement in the M2X2 Cores of Synthetic A.logues of Oxyhemocyanin and Related Cu and Pt Complexes"
    X.-Y. Liu, A. A. Palacios, J. J. Novoa and S. Alvarez
    Inorg. Chem. 1998, 37, 1202-1212.

  6. "Skutterudite vs. ReO3 Structures for MX3 Solids: Electronic Requirements"
    M. Llunell, S. Alvarez and P. Alemany
    J. Chem. Soc., Dalton Trans. 1998, 1195-1200.

  7. "Theoretical Study of the Intercalation of Cobaltocene in Metal Chalcogenides"
    A. Ibarz, E. Ruiz and S. Alvarez
    J. Mater. Chem. 1998, 8, 1893-1900.

  8. "Switching On and Off Intermolecular Interactions by Ligand Choice: A Theoretical Study of the Association of Two-coordinate Cu(I) Complexes"
    X.-Y. Liu, F. Mota, P. Alemany, J. J. Novoa and S. Alvarez
    Chem. Commun. 1998, 1149-1150.

  9. "Electronic Structure of Host Lattices for Intercalation Compounds: SnS2, SnSe2, ZrS2 and TaS2"
    A. Ibarz, E. Ruiz and S. Alvarez
    Chem. Mater. 1998, 10, 3422-3428.

  10. "Magnetic Coupling in End-on Azido-Bridged Transition Metal Complexes: A Density Functional Theoretical Study"
    E. Ruiz, J. Cano, S. Alvarez and P. Alemany
    J. Am. Chem. Soc. 1998, 120, 11122-11129.

  11. "Concerning the Resistivity Anomaly in the Layered Pnictide Oxide Na2Ti2Sb2O"
    F. Fabrizi de Biani, P. Alemany and E. Canadell
    Inorg. Chem. 1998, 37, 5807-5810.

  12. "One-dimensional Intercalation Compound 2HgS.SnBr2: ab initio Electronic Structure Calculations and Molecular Dinamics Simulations"
    E. Ruiz and M. C. Payne
    Chem. Eur. J. 1998, 4, 2485-2492.

  13. "Theoretical Search for New Molecular Magnets Based on Transition Metal Complexes"
    E. Ruiz, S. Alvarez and P. Alemany
    Chem. Commun. 1998, 2767-2768.

  14. "Angular Bond Flexibility and Closed-Shell Metal-Metal Interactions in polymetal Cu(I), Ag(I) and Au(I) Iodides Complexes. A Quantum Chemical Study"
    P. Alemany, L. Bengtsson-Kloo and B. Holmberg
    Acta Chem. Scand. 1998, 52, 718-727.

1999

  1. "Ligand Orientation Effects on Metal-Metal Bonding"
    S. Alvarez and G. Aullón
    Metal Clusters in Chemistry; P. Braunstein, L. A. Oro and P. R. Raithby, Eds.; Wiley-VCH: Weinheim (1999); vol. 1, chapter 17, 308-322.

  2. "Glossary of Terms Used in Theoretical Organic Chemistry: IUPAC Recommendations 1999"
    V. I. Minkin, Chairman (S. Alvarez as Member)
    Pure Appl. Chem. 1999, 71, 1919-1981

  3. "Crystal Structure of the Host Lattices of the Superconductors LixMNX (M = Zr, Hf; X = Cl, Br)"
    A. Fuertes, M. Vlassov, D. Beltrán-Porter, P. Alemany, E. Canadell, N. Casañ-Pastor and M. R. Palacín
    Chem. Mater. 1999, 11, 203-206.

  4. "Electronic Structure and Bonding in Tricoordinate Amido Complexes of Transition Metals"
    A. A. Palacios, P. Alemany and S. Alvarez
    Inorg. Chem. 1999, 38, 707-715.

  5. "Tetrahedral d0 and d10 Transition Metal Ions Sharing Edges in the Solid State: Electronic Structure and Bonding"
    P. Alemany, J. Llanos and S. Alvarez
    J. Chem. Soc., Dalton Trans. 1999, 1235-1240.

  6. "Edge-sharing Binuclear d8 Complexes with XR Bridges: Theoretical and Structural Database Study of their Molecular Conformation"
    G. Aullón, G. Ujaque, A. Lledós and S. Alvarez
    Chem. Eur. J. 1999, 5, 1391-1410.

  7. "Theoretical Study of the Exchange Coupling in Copper(II) Binuclear Compounds with Oxamidate and Related Polyatomic Bridging Ligands"
    J. Cano, E. Ruiz, P. Alemany, F. Lloret and S. Alvarez
    J. Chem. Soc., Dalton Trans. 1999, 1669-1676.

  8. "Ligand Orientation Effects on Metal-Metal, Ligand-Ligand and Metal-Ligand Interactions"
    S. Alvarez, A. A. Palacios and G. Aullón
    Coord. Chem. Rev. 1999, 185-186, 431-450.

  9. "Broken Symmetry Approach to Calculation of Exchange Coupling Constants for Homobinuclear and Heterobinuclear Transition Metal Complexes"
    E. Ruiz, J. Cano, S. Alvarez and P. Alemany
    J. Comput. Chem. 1999, 20, 1391-1400.

  10. "Electronic Structure and Bonding in CuMO2 (M = Al, Ga, Y) Delafossite-type Oxides: an ab initio Study"
    A. Buljan, E. Ruiz and P. Alemany
    J. Phys. Chem. B 1999, 103, 8060-8066.

  11. "Te···Te Interlayer Interactions, Te->Metal Electron Transfer and Electrical Conductivity in the MM'Te5 Phases (M = Nb, M' = Ni, Pd; M = Ta, M' = Ni, Pt)"
    P. Alemany and E. Canadell
    Eur. J. Inorg. Chem. 1999, 1701-1706.

  12. "Chemical Transport Synthesis, Electrochemical Behavior, and Electronic Structure of Superconducting Zirconium and Hafnium Nitride Halides"
    M. Vlassov, M. R. Palacín, D. Beltrán-Porter, J. Oró-Solé, E. Canadell, P. Alemany and A. Fuertes
    Inorg. Chem. 1999, 38, 4530-4538.

  13. "Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin-Orbit Coupling in Tungsten and Lead Compounds"
    A. Rodríguez-Fortea, P. Alemany and T. Ziegler
    J. Phys. Chem. A 1999, 103, 8288-8294.

  14. "Bonding and Stereochemistry of Three-Coordinated Transition Metal Compounds"
    S. Alvarez
    Coord. Chem. Rev. 1999, 193-195, 13-41.

  15. "Synthesis and Study of Trinuclear Pd(II) and Pt(II) Complexes with 2-mercaptonicotinic Acid. Crystal and Molecular Structure of [Pd3(mecaptonicotinic acid)3Cl3]"
    S. Marchal, V. Moreno, G. Aullón, S. Alvarez, M. Quirós, M. Font-Bardia and X. Solans
    Polyhedron 1999, 18, 3675-3682.

2000

  1. "Theoretical Approach to the Magnetostructural Correlations in the Spin-Peierls Compound GeCuO3"
    E. Ruiz, J. Cano, S. Alvarez, P. Alemany and M. Verdaguer
    Phys. Rev. B 2000, 61, 54-57.

  2. "Asymmetry and Magnetism in Bis(oximato)-Bridged Heterobimetallic Compounds: A Computational Approach"
    J. Cano, A. Rodríguez-Fortea, P. Alemany, S. Alvarez and E. Ruiz
    Chem. Eur. J. 2000, 6, 327-333.

  3. "Crystal Structure and Coexistence of Localized and Delocalized Electrons in Nb12O29"
    M. Llunell, P. Alemany and E. Canadell
    J. Solid State Chem. 2000, 149, 176-179.

  4. "Structural Correlations and Conformational Preference in Edge-sharing Binuclear d8 Complexes with XR2 Bridges. A Theoretical Study"
    G. Aullón, A. Lledós and S. Alvarez
    Inorg. Chem. 2000, 39, 906-916.

  5. "The Coloring Problem in Ba2Cu3VS6"
    E. Ruiz, P. Alemany, J. Llanos and S. Alvarez
    J. Chem. Soc., Dalton Trans. 2000, 1009-1011.

  6. "Theoretical Study of the Guest···Guest Interaction of Metallocenes Intercalated within Metal Sulphides"
    A. Ibarz, E. Ruiz and S. Alvarez
    J. Chem. Soc., Dalton Trans. 2000, 1463-1467.

  7. "Through-ring Bonding in Edge Sharing Dimers of Octahedral Complexes"
    A. A. Palacios, G. Aullón, P. Alemany and S. Alvarez
    Inorg. Chem. 2000, 39, 3166-3175.

  8. "Magnetic Coupling in End-to-End Azido-Bridged Copper and Nickel Binuclear Complexes: A Theoretical Study"
    F. Fabrizi de Biani, E. Ruiz, J. Cano, J. J. Novoa and S. Alvarez
    Inorg. Chem. 2000, 39, 3221-3229.

  9. "Ligand Macrocycle Structural Effects on Copper-Dioxygen Reactivity"
    B. M. T. Lam, J. A. Halfen, V. G. Young, Jr., J. R. Hagadorn, P. L. Holland, A. Lledós, L. Cucurull-Sánchez, J. J. Novoa, S. Alvarez and W. B. Tolman
    Inorg. Chem. 2000, 39, 4059-4072.

  10. "Continuous Symmetry Measures of Pentacoordinate Molecules: Berry and non-Berry Distorsions of the Trigonal Bipyramid"
    S. Alvarez and M. Llunell
    J. Chem. Soc., Dalton Trans. 2000, 3288-3303.

2001

  1. "Electronic Structure and Magnetic Behavior in Polynuclear Transition-Metal Compounds"
    E. Ruiz, S. Alvarez, A. Rodríguez-Fortea, P. Alemany, Y. Pouillon and C. Massobrio
    Advances in Magnetism: from Molecules to Materials; M. Drillon, Ed.; Wiley-VCH: Weinheim (2001); vol. 2, chapter 7, 227-279.

  2. "El Modelo Orbital Aplicado al Estudio del Enlace, la Estructura y las Propiedades de Compuestos Inorgánicos"
    S. Alvarez
    La Química Inorgánicos en las Unversidades Españolas; J. M. González-Calbet, Ed.; Editorial Complutens: Madrid (2001); in press

  3. "Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study"
    A. Rodríguez-Fortea, P. Alemany, S. Alvarez and E. Ruiz
    Chem. Eur. J. 2001, 7, 627-637.

  4. "Color and Conductivity in Cu2O and CuAlO2: A Theoretical A.lysis of d10···d10 Interactions in Solid State Compounds"
    A. Buljan, M. Llunell, E. Ruiz and P. Alemany
    Chem. Mater. 2001, 13, 338-344.

  5. "Theoretical Study of Bonding, Structure and Vibrational Spectra of the [Fe2(CO)8]2- Anion and its Derivatives"
    G. Aullón and S. Alvarez
    Organometallics 2001, 20, 818-826.

  6. "A Continuous Chirality A.lysis of Homoleptic Hexacoordinated Complexes"
    S. Alvarez, M. Pinsky and D. Avnir
    Eur. J. Inorg. Chem. 2001, 1499-1503.

  7. "The Chirality of Homoleptic Hexacoordinated D3 Symmetric Complexes"
    S. Alvarez, M. Pinsky, M. Llunell and D. Avnir
    Cryst. Eng. 2001, 4, 179-200.

  8. "Density Functional Study of the Exchange Coupling in Distorted Cubane Complexes Containing the Cu4O4 Core"
    E. Ruiz, A. Rodríguez-Fortea, P. Alemany and S. Alvarez
    Polyhedron 2001, 20, 1323-1327.

  9. "Reaction Chemistry, NMR Spectroscopy, and X-Ray Crystallography of [Fe2(µ-SiMe2)2(CO)8] and [Fe2(µ-SiMeCl)2(CO)8]. Electronic Structure and Bonding in Fe2E2 Rings of [Fe2(µ-ER2)2(CO)8] Binuclear Complexes (E = C, Si, Ge, Sn, Pb)"
    R. S. Simons, K. J. Galat, J. D. Bradshaw, W. J. Youngs, C. A. Tessier, G. Aullón and S. Alvarez
    J. Organomet. Chem. 2001, 628, 241-254.

  10. "Copper(II) Complexes with 4-amino-N-[4,6-dimethyl-2-pyrimidinyl]benzenesulfonamide. Synthesis, Crystal Structure, Magnetic Properties, EPR and Theoretical Studies of a Novel Mixed µ-cyanocarboxylato, NCN-Bridged Dinuclear Copper Compound"
    L. Gutiérrez, G. Alzuet, J. Borrás, A. Castiñeiras, A. Rodríguez-Fortea and E. Ruiz
    Inorg. Chem. 2001, 40, 3089-3096.

  11. "Molecular Structures of Edge-sharing Square-planar Dinuclear Complexes with Unsaturated Bridges"
    G. Aullón and S. Alvarez
    Inorg. Chem. 2001, 40, 4937-4946.

  12. "Electron Transfer in the [Pt(NH3)4]2+[W(CN)8]3- Donor-Acceptor System. The Environment Effect: A Time-Dependent Density Functional Study"
    V. Barone, F. Fabrizi de Biani, E. Ruiz and B. Sieklucka
    J. Am. Chem. Soc. 2001, 123, 10742-10743.

  13. "Exchange Coupling in Cyano-Bridged Homodinuclear Cu(II) and Ni(II) Complexes: Synthesis, Structure, Magnetism and Density Functional Theoretical Study"
    A. Rodríguez-Fortea, P. Alemany, S. Alvarez, E. Ruiz, A. Scuiller, C. Decroix, V. Marvaud, J. Vaissermann, M. Verdaguer, I. Rosenman and M. Julve
    Inorg. Chem. 2001, 40, 5868-5877.

  14. "2-Methyl-1-hexen-3-yne Lewis Base Stabilized -Diketonate Copper(I) Complexes: X-Ray Structures, Theoretical Study and Low-temperature Chemical Vapor Deposition of Copper Metal"
    T.-Y. Chen, J. Vaissermann, E. Ruiz, J. P. Sénateur and P. Doppelt
    Chem. Mater. 2001, 13, 3993-4004.

  15. "The [M2(CO)8] Complexes of the Cobalt Group"
    G. Aullón and S. Alvarez
    Eur. J. Inorg. Chem. 2001, 3031-3038.

2002

  1. "Ligand Effects and Dimer Formation in Dicoordinate Copper(I) Complexes"
    A. Carvajal, X.-Y. Liu, P. Alemany, J. J. Novoa and S. Alvarez
    Int. J. Quantum. Chem. 2002, 86, 100-105.

  2. "Exchange Coupling of Transition Metal Ions Through Hydrogen Bonding: A Theoretical Investigation"
    C. Desplanches, E. Ruiz, A. Rodríguez-Fortea and S. Alvarez
    J. Am. Chem. Soc. 2002, 124, 5197-5205.

  3. "Further Theoretical Evidence for the Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes"
    E. Ruiz, C. de Graaf, P. Alemany and S. Alvarez
    J. Phys. Chem. A 2002, 106, 4938-4941.

  4. "Structure and Bonding in Late Transition Metal Dinuclear Complexes with Local Trigonal Planar Geometries"
    A. A. Palacios, P. Alemany and S. Alvarez
    J. Chem. Soc., Dalton Trans. 2002, 2235-2243.

  5. "Theoretical Clues to the Mechanism of Dioxygen Formation at the Oxygen-Evolving Center of Photosystem II"
    G. Aullón, E. Ruiz and S. Alvarez
    Chem. Eur. J. 2002, 8, 2508-2515.

  6. "Hexakis(silyl)palladium(VI) or Palladium(II) with hapto2-disilane Ligands"
    G. Aullón, A. Lledós and S. Alvarez
    Angew. Chem. 2002, 114, 2036-2039; Angew. Chem. Int. Ed. 2002, 41, 1956-1959.

  7. "Molecular Structures and Isomerization in Square-Planar Edge-Sharing Binuclear Complexes with Alkynyl Bridges"
    G. Aullón and S. Alvarez
    Organometallics 2002, 21, 2627-2634.

  8. "Exchange Coupling in Halo-Bridged Dinuclear Cu(II) Compounds: A Density Functional Study"
    A. Rodríguez-Fortea, P. Alemany, S. Alvarez and E. Ruiz
    Inorg. Chem. 2002, 41, 3769-3778.

  9. "Continuous Symmetry Maps and Shape Classification. The Case of Six-coordinated Metal Compounds"
    S. Alvarez, D. Avnir, M. Llunell and M. Pinsky
    New J. Chem. 2002, 26, 996-1009.

  10. "Helical Self-Organization and Hierarchical Self-Assembly of an Oligoheterocyclic Pyridine-Pyridazine Strand into Extended Supramolecular Fibers"
    L. A. Cuccia, E. Ruiz, J.-M. Lehn, J.-C. Homo and M. Schmutz
    Chem. Eur. J. 2002, 8, 3448-3457.

  11. "First Evidence of a Fast S-H···S Proton Transfer in a Transition Metal Complex"
    G. Aullón, M. Capdevila, W. Clegg, P. González-Duarte, A. Lledós and R. Mas-Ballesté
    Angew. Chem. 2002, 114, 2776-2778; Angew. Chem. Int. Ed. 2002, 41, 2900-2902.

  12. "Electronic Interactions in (hapto6-Arene) Ferracarboranes"
    F. Fabrizi de Biani, M. Fontani, E. Ruiz, P. Zanello, J. M. Russell and R. N. Grimes
    Organometallics 2002, 21, 4129-4137.

  13. Early-late Transition Metal Ferromagnetic Coupling Mediated by Hydrogen Bonding"
    C. Desplanches, E. Ruiz and S. Alvarez
    Chem. Commun. 2002, 2614-2615.

  14. "Spin Densities in a Ferromagnetic Bimetallic Chain Compound: Polarized Neutron Diffraction and DFT Calculations"
    B. Gillon, C. Mathonière, E. Ruiz, S. Alvarez, A. Cousson, T. M. Rajendiran and O. Kahn
    J. Am. Chem. Soc. 2002, 124, 14433-14441.

  15. "Low Temperature Synthesis, Crystal and Magnetic Structure of the First Silver Copper Oxide"
    E. Tejada-Rosales, J. Rodríguez-Carvajal, N. Casañ-Pastor, P. Alemany, E. Ruiz, M. Salah El-Falah, S. Alvarez and P. Gómez-Romero
    Inorg. Chem. 2002, 41, 6604-6613.

  16. "New Oxamidato-Bridged CuII-NiII Complexes: Supramolecular Structures with Thiocyanate Ligands and Hydrogen Bonds. Magnetostructural Studies: DFT Calculations"
    J. Tercero, C. Diaz, J. Ribas, E. Ruiz, J. M. Mahía and M. Maestro
    Inorg. Chem. 2002, 41, 6780-6789.

  17. "Performance of Various Hamiltonians in the Study of the Piezoelectric Properties of Crystalline Compounds: The Case of BeO and ZnO"
    Y. Noel, M. Llunell, R. Orlando, P. D'Arco and R. Dovesi
    Phys. Rev. B 2002, 66, 214107 (8 pages)

2003

  1. "Magneto-structural Correlations in Trinuclear Cu(II) Complexes: A Density Functional Study"
    A. Rodríguez-Fortea, E. Ruiz, P. Alemany and S. Alvarez
    Monatsh. Chem. 2003, 134, 307-316.

  2. "Localized Orbitals vs. Pseudopotential-Plane Waves Basis Sets: Performances and Accuracy for Molecular Magnetic Systems"
    C. Massobrio and E. Ruiz
    Monatsh. Chem. 2003, 134, 316-326.

  3. "Structural, Electronic and Elastic Properties of some Fluoride Crystals: an Ab Initio Study"
    M. Mérawa, M. Llunell, R. Orlando, M. Gelize-Duvignau and R. Dovesi
    Chem. Phys. Lett. 2003, 368, 7-11.

  4. "Continuous Chirality Measures of Tetracoordinate Bis(chelate) Metal Complexes"
    S. Alvarez and D. Avnir
    Dalton Trans. 2003, 562-569.

  5. "A Novel Hexanuclear Mixed Oxidation State CuII4CuI2 Cluster Complex Exhibiting Weak Ferromagnetic Exchange"
    Z. Xu, L. K. Thompson, D. O. Miller, E. Ruiz and S. Alvarez
    Inorg. Chem. 2003, 42, 1107-1111.

  6. "Shape and Symmetry of Heptacoordinate Transition-Metal Complexes: Structural Trends"
    D. Casanova, P. Alemany, J. M. Bofill and S. Alvarez
    Chem. Eur. J. 2003, 9, 1281-1295.

  7. "Localized versus Delocalized Bonding in the K5Bi4 Metallic Salt"
    A. Rodríguez-Fortea and E. Canadell
    Inorg. Chem. 2003, 42, 2759-2763.

  8. "Exchange Coupling in Metal Complexes of the Second Transition Metal Series: A Theoretical Exploration"
    C. Desplanches, E. Ruiz and S. Alvarez
    Eur. J. Inorg. Chem. 2003, 1756-1760.

  9. "Theoretical Evidence of Persistent Chirality in D3 Homoleptic Hexacoordinate Complexes with Monodentate Ligands"
    P. Alemany, S. Alvarez and D. Avnir
    Chem. Eur. J. 2003, 9, 1952-1957.

  10. "About the Calculation of Exchange Coupling Constants in Polynuclear Transition Metal Complexes"
    E. Ruiz, A. Rodríguez-Fortea, J. Cano, S. Alvarez and P. Alemany
    J. Comput. Chem. 2003, 24, 982-989.

  11. "Theoretical Study of the Magnetic Behavior of Hexanuclear Cu(II) and Ni(II) Polysiloxanolato Complexes"
    E. Ruiz, J. Cano, S. Alvarez, A. Caneschi and D. Gatteschi
    J. Am. Chem. Soc. 2003, 125, 6791-6794.

  12. "Relationships Between Temperature, Magnetic Moment and Continuous Symmetry Measures in Spin Crossover Complexes"
    S. Alvarez
    J. Am. Chem. Soc. 2003, 125, 6795-6802.

  13. "Tailor-made Strong Exchange Magnetic Coupling through Very Long Bridging Ligands: Theoretical Predictions"
    E. Ruiz, A. Rodríguez-Fortea and S. Alvarez
    Inorg. Chem. 2003, 42, 4881-4884.

  14. "Poliedros y sus Distorsiones en la Descripción de la Estructura Molecular y en el Diseño de Edificios Moleculares"
    S. Alvarez
    An. Quím. 2003, 99, 29-44.

  15. "Equilibria between Metallosupramolecular Squares and Triangles with the New Rigid Linker 1,4-Bis(4-pyridyl)tetrafluorobenzene. Experimental and Theoretical Study of the Structural Dependence of NMR Data"
    M. Ferrer, M. Mounir, O. Rossell, E. Ruiz and M. A. Maestro
    Inorg. Chem. 2003, 42, 5890-5899.

  16. "The Evolution of [{Ph2P(CH2)nPPh2}Pt(µ-S)2Pt{Ph2P(CH2)nPPh2}] (n = 2, 3) Metalloligands in Protic Acids: a Cascade of Sequential Reactions"
    R. Mas-Ballesté, G. Aullón, P. A. Champkin, W. Clegg, C. Mégret, P. González-Duarte and A. Lledós
    Chem. Eur. J. 2003, 9, 5023-5035.

  17. "Cation Selectivity in Alkali-Exchanged Chabazite: an Ab-Initio Periodic Study"
    B. Civalleri, A. M. Ferrari, M. Llunell, R. Orlando, M. Mérawa and P. Ugliengo
    Chem. Mater. 2003, 15, 3996-4004.

  18. "Electronic Structure Characterization of Six Semiconductors through their Localized Wannier Functions"
    A. Bert, M. Llunell, R. Dovesi and C. M. Zicovich-Wilson
    Phys. Chem. Chem. Phys. 2003, 5, 5319-5325.

  19. "Quantitative vs. Qualitative Approaches to the Electronic Structure of Solids"
    J. M. Oliva, M. Llunell, P. Alemany and E. Canadell
    J. Solid State Chem. 2003, 176, 375-389.

  20. "Calculation of Exchange Coupling Constants in Solid State Transition Metal Compounds using Localized Atomic Orbital Basis Sets"
    E. Ruiz, M. Llunell and P. Alemany
    J. Solid State Chem. 2003, 176, 400-411.

2004

  1. "Mapping the Stereochemistry and Symmetry of Tetracoordinate Transition Metal Complexes"
    J. Cirera, P. Alemany and S. Alvarez
    Chem. Eur. J. 2004, 10, 190-207.

  2. "A Theoretical Study of the Exchange Coupling in Hydroxo- and Alkoxo-Bridged Dinuclear Oxovanadium(IV) Compounds"
    A. Rodríguez-Fortea, P. Alemany, S. Alvarez and E. Ruiz
    Eur. J. Inorg. Chem. 2004, 143-153.

  3. "Choice of Coordination Number in d10 Complexes of the Group 11 Metals"
    M. A. Carvajal, J. J. Novoa and S. Alvarez
    J. Am. Chem. Soc. 2004, 126, 1465-1477.

  4. "Minimal Distorsion Pathways in Polyhedral Rearrangements"
    D. Casanova, J. Cirera, M. Llunell, P. Alemany, D. Avnir and S. Alvarez
    J. Am. Chem. Soc. 2004, 126, 1755-1763.

  5. "Theoretical Study of Exchange Coupling Constants in an Fe19 Complex"
    E. Ruiz, A. Rodríguez-Fortea, J. Cano and S. Alvarez
    J. Phys. Chem. Solids 2004, 65, 799-803.

  6. "Novel CuIII Bis-1,2-dichalcogenene Complexes with Tunable 3D Framework through Alkaline Cation Coordination: A Structural and Theoretical Study"
    X. Ribas, J. C. Dias, J. Morgado, K. Wurst, E. Molins, E. Ruiz, M. Almeida, J. Veciana and C. Rovira
    Chem. Eur. J. 2004, 10, 1691-1704.

  7. "The Nature of Intermolecular CuI···CuI Interactions: A Combined Theoretical and Structural Database A.lysis"
    M. A. Carvajal, S. Alvarez and J. J. Novoa
    Chem. Eur. J. 2004, 10, 2117-2132.

  8. "A New Class of (µ-hapto2:hapto2-Disulfido)dicopper Complexes: Synthesis, Characterization and Disulfido Exchange"
    E. C. Brown, N. W. Aboelella, A. M. Reynolds, G. Aullón, S. Alvarez and W. B. Tolman
    Inorg. Chem. 2004, 43, 3335-3337.

  9. "Chalcogen-chalcogen Bonds in Edge-sharing Square-planar d8 Complexes. Are They Possible?"
    G. Aullón, M. Hamidi, A. Lledós and S. Alvarez
    Inorg. Chem. 2004, 43, 3702-3714.

  10. "Unexpected Influence of the Counteranion in the kappa2 vs kappa3 Hapticity of Polydentate N-Donor Ligands in [RhI(N-ligand)L2]+ Complexes"
    G. Aullón, G. Esquius, A. Lledós, F. Maseras, J. Pons, J. Ros
    Organometallics 2004, 23, 5530-5539.

  11. "Formation of Sulfur-Sulfur Bonds in Copper Complexes"
    G. Aullón and S. Alvarez
    Eur. J. Inorg. Chem. 2004, 4430-4438.

  12. "Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes using DFT Methods"
    E. Ruiz
    Struct. & Bonding 2004, 113, 71-102.

2005

  1. "Ferromagnetic Interaction in µ1,3-Cyanamido-derived Copper(II) Cryptates"
    A. Escuer, V. McKee, J. Nelson, E. Ruiz, N. Sanz and R. Vicente
    Chem. Eur. J. 2005, 11, 398-405.

  2. "Electronic Structure of Li2Ga and Li9Al4, Two Solids Containing Infinite and Uniform Zigzag Chains"
    P. Alemany, M. Llunell and E. Canadell
    Inorg. Chem. 2005, 44, 378-381.

  3. "Continuous Chirality Measures in Transition Metal Chemistry"
    S. Alvarez, P. Alemany and D. Avnir
    Chem. Soc. Rev. 2005, 34, 313-326.

  4. "A Pyrimidine Thiolate Rh(I) Complex: Structure, Bonding and One-dimensional Interactions in Solid and in Solution"
    S. Alvarez, G. Aullón, R. Fandos, J. L. García-Fierro, P. Ocón, A. Otero, S. Rojas and P. Terreros
    Dalton Trans. 2005, 938-944.

  5. "Electronic Structure of the K3Ga2 Metallic Phase"
    P. Alemany, M. Llunell and E. Canadell
    Inorg. Chem. 2005, 44, 1644-1646.

  6. "Is It Possible To Get High TC Magnets with Prussian Blue A.logues? A Theoretical Prospect"
    E. Ruiz, A. Rodríguez-Fortea, S. Alvarez and M. Verdaguer
    Chem. Eur. J. 2005, 11, 2135-2144.

  7. "Local Aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n = 1 - 9)"
    G. Portella, J. Poater, J. M. Bofill, P. Alemany and M. Solà
    J. Org. Chem. A 2005, 70, 2509-2521.

  8. "Continuous Shape Measures as a Stereochemical Tool in Organometallic Chemistry"
    J. Cirera, E. Ruiz and S. Alvarez
    Organometallics 2005, 24 1556-1562.

  9. "Symmetry and Topology Determine the MoV-CN-MnII Exchange Interactions in High-spin Molecules"
    E. Ruiz, G. Rajaraman, S. Alvarez, B. Gillon, J. Stride, R. Clérac, J. Larionova and S. Decurtins
    Angew. Chem. 2005, 117, 2771-2775; Angew. Chem. Int. Ed. 2005, 44, 2711-2715.

  10. "Cation Templation of Mn2+/[Mo(CN)7]4- System: Formation of Pseudo-dimorphs (NH4)2Mn3(H2O)4[Mo(CN)7]2·nH2O(n = 4, 5)"
    S. Willemin, J. Larionova, H. Bolvin, B. Donnadieu, X. F. Le Goff, E. Ruiz, C. Guerin and B. Henner
    Polyhedron 2005, 24, 1036-1046.

  11. "Theoretical Study of the Magnetic Behavior of Ferric Wheels"
    E. Ruiz and S. Alvarez
    Chem.Phys.Chem. 2005, 6, 1094-1099.

  12. "Polyhedra in (Inorganic) Chemistry"
    S. Alvarez
    Dalton Trans. 2005, 2209-2233.

  13. "The Rich Stereochemistry of Eight-vertex Polyhedra: A Continuous Shape Measures Study"
    D. Casanova, M. Llunell, P. Alemany and S. Alvarez
    Chem. Eur. J. 2005, 11, 1479-1494.

  14. "Exchange Coupling in µ-aqua:µ-oxo vs. di-µ-hydroxo Dinuclear Cu(II) Compounds: a Density Functional Study"
    A. Rodríguez-Fortea, E. Ruiz, S. Alvarez and P. Alemany
    Dalton Trans. 2005, 2624-2629.

  15. "Unexpected Ferromagnetic Interaction in a New Tetranuclear Copper(II) Complex: Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Studies"
    M. Fondo, A. M. García-Deibe, M. Corbella, E. Ruiz, J. Tercero, J. Sanmartin and M. R. Bermejo
    Inorg. Chem. 2005, 44, 5011-5020.

  16. "Density Functional Study of Exchange Coupling Constants in Single-molecule Magnet: The Fe8 Complex"
    E. Ruiz, J. Cano and S. Alvarez
    Chem. Eur. J. 2005, 11, 4767-4771.

  17. "Exchange Coupling in Transition-metal Complexes via Density-functional Theory: Comparison and Reliability of Different Basis Set Approaches"
    E. Ruiz, A. Rodríguez-Fortea, J. Tercero, T. Cauchy and C. Massobrio
    J. Chem. Phys. 2005, 123, art. No. 074102.

  18. "Asymmetric Azido-copper(II) Bridges: Ferro- or Antiferromagnetic? Experimental and Theoretical Magneto-structural Studies"
    S. Triki, Carlos J. Gómez-García, E. Ruiz and J. Sala-Pala
    Inorg. Chem. 2005, 44, 5501-5508.

  19. "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"
    A. Figuerola, J. Ribas, M. Llunell, D. Casanova, M. Maestro, S. Alvarez and C. Diaz
    Inorg. Chem. 2005, 44, 6939-6948.

  20. "Magnetic Properties 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"
    A. Figuerola, J. Ribas, D. Casanova, M. Maestro, S. Alvarez and C. Diaz
    Inorg. Chem. 2005, 44, 6949-6958.

  21. "Shape Maps and Polyhedral Interconversion Paths in Transition Metal Chemistry"
    S. Alvarez, P. Alemany, D. Casanova, J. Cirera, M. Llunell and D. Avnir
    Coord. Chem. Rev. 2005, 249, 1693-1708.

  22. "[Cu3(µ-S)2]3+ Clusters Supported by N-donor Ligands: Progress Toward a Synthetic Model of the Catalytic Site of Nitrous Oxide Reductase"
    E. C. Brown, J. T. York, W. E. Antholine, E. Ruiz, S. Alvarez and W. B. Tolman
    J. Am. Chem. Soc. 2005, 127, 13752-13753.

  23. "Theoretical Determination of the Exchange Coupling Constants of a Single-molecule Magnet Fe10 Complex"
    G. Rajaraman, E. Ruiz, J. Cano and S. Alvarez
    Chem. Phys. Letters 2005, 415, 6-9.

  24. "About the Calculation of Exchange Coupling Constants using Density-Functional Theory: The Role of the Self-interaction Error"
    E. Ruiz, S. Alvarez, J. Cano and V. Polo
    J. Chem. Phys. 2005, 123, art. No. 164110.

  25. "Ruthenium Complexes Containing Chiral N-donor Ligands as Catalysts in Acetophenone Hydrogen Transfer - New Amino Effect on Enantioselectivity"
    M. Gómez, S. Jansat, G. Muller, G. Aullón and M. A. Maestro
    Eur. J. Inorg. Chem. 2005, 4341-4351.

  26. "Spin Density Distribution in Transition Metal Complexes"
    E. Ruiz, J. Cirera and S. Alvarez
    Coord. Chem. Rev. 2005, 249, 2649-2660.

  27. "A FeII Complex Showing Single-molecule Magnet Behavior: Theoretical Study using Density Functional Methods and Monte Carlo Simulations"
    E. Ruiz, J. Cano and S. Alvarez
    Polyhedron 2005, 24, 2364-2367.

  28. "Local Aromaticity of the Lowest-lying Singlet States of [n]acenes (n = 6 - 9)"
    J. Poater, J. M. Bofill, P. Alemany and M. Solà
    J. Phys. Chem. A 2005, 109, 10629-10632.

  29. "Dendrimers containing Two Metallic Layers. Chloride Migration from Peripheral Gold, Palladium, or Rhodium Metals to Internal Ruthenium Atoms"
    I. Angureller, O. Rossell, M. Seco and E. Ruiz
    Organometallics 2005, 24, 6365-6373.

2006

  1. "Theoretical Determination of Multiple Exchange Couplings and Magnetic Susceptibility Data in Inorganic Solids: The Prototypical Case of Cu2(OH)3NO3"
    E. Ruiz, M. Llunell, J. Cano, P. Rabu, M. Drillon and C. Massobrio
    J. Phys. Chem. B 2006, 110, 115-118.

  2. "A Family of Ferro- and Antiferromagnetically Coupled Decametallic Chromium(III) Wheels"
    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
    Chem. Eur. J. 2006, 12, 1385-1396.

  3. "Polyhedral Interconversion Coupled with Proton Transfer between an Ammonium Cation and the [Co(CO)4]- Ion"
    D. Casanova, P. Alemany and S. Alvarez
    Angew. Chem. Int. Edit. 2006, 45, 1457-1460.

  4. "Role of Electron Density and Magnetic Couplings on the Nucleus-independent Chemical Shift (NICS) Profiles of [2.2]paracyclophane and Related Species"
    J. Poater, J. M. Bofill, P. Alemany and M. Solà
    J. Org. Chem. A 2006, 71, 1700-1702.

  5. "Magnetic Communication through Functionalized Nanotubes: A Theoretical Study"
    E. Ruiz, F. Nunzi and S. Alvarez
    Nano Letters 2006, 6, 380-384.

  6. "Shape and Spin State in Four-coordinate Transition-metal Complexes: The Case of the d6 Configuration"
    J. Cirera, E. Ruiz and S. Alvarez
    Chem. Eur. J. 2006, 12, 3162-3167.

  7. "Nesting of Fullerenes and Frank-Kasper Polyhedra"
    S. Alvarez
    Dalton Trans. 2006, 2045-2051.

  8. "Effects of Tris(pyrazolyl)borato Ligand Substituents on Dioxygen Activation and Stabilization by Copper Compounds"
    G. Aullón, S. M. Gorun and S. Alvarez
    Inorg. Chem. 2006, 45, 3594-3601.

  9. "How High the Spin? Allowed and Forbidden Spin States in Transition-metal Chemistry"
    S. Alvarez and J. Cirera
    Angew. Chem. Int. Edit. 2006, 45, 3012-3020.

  10. "Theoretical Study of the Exchange Coupling in a Ni12 Single-molecule Magnet"
    D. Venegas-Yazigi, E. Ruiz, J. Cano and S. Alvarez
    Dalton Trans. 2006, 2643-2646.

  11. "Distortions in Octahedrally Coordinated d0 Transition Metal Oxides: A Continuous Symmetry Measures"
    K. M. Ok, P. S. Halasyamani, D. Casanova, M. Llunell, P. Alemany and S. Alvarez
    Chem. Mater. 2006, 18, 3176-3183.

  12. "Density Functional Study of Magnetostructural Correlations in Cubane Complexes CoCntaining the Cu4O4 Core"
    J. Tercero, E. Ruiz, S. Alvarez, A. Rodríguez-Fortea and P. Alemany
    J. Mater. Chem. 2006, 16, 2729-2735.

  13. "The Nature of the Au-I···I-Au Interactions between Cationic [AuL2]+ Complexes in the Solid State"
    M. A. Carvajal, S. Alvarez and J. J. Novoa
    Theor. Chem. Acc. 2006, 116, 472-479.

  14. "To Bend or Not to Bend"? Both! The Planar and Bent Structures of [(Ph3P)4Rh2(µ-F)2]"
    W. J. Marshall, G. Aullón, S. Alvarez, K. D. Dobbs and V. V. Grushin
    Eur. J. Inorg. Chem. 2006, 3340-3345.

  15. "Concerning the Different Roles of Cations in Metallic Zintl Phases: Ba7Ga4Sb9 as a Test Case"
    P. Alemany, M. Llunell and E. Canadell
    Inorg. Chem. 2006, 45, 7235-7241.

  16. "Are Nucleus-independent Chemical Shift (NICS) and 1H Chemical Shifts Good Indicators of Aromaticity in pi-stacked Polyfluorenes?"
    S. Osuna, J. Poater, J. M. Bofill, P. Alemany and M. Solà
    Chem. Phys. Letters 2006, 428, 191-195.

  17. "Exchange Coupling Interactions in a Fe6 Complex: A Theoretical Study using Density Functional Theory"
    T. Cauchy, E. Ruiz and S. Alvarez
    Physica B. 2006, 384, 116-119.

  18. "Theoretical Study of the Electronic Properties and Exchange Coupling in a Ni4 Cubane Single-Molecule Magnet"
    D. Venegas-Yazigi, J. Cano, E. Ruiz and S. Alvarez
    Physica B 2006, 384, 123-125.

  19. "Reply to Comment on About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error"
    E. Ruiz, S. Alvarez, J. Cano and V. Polo
    J. Chem. Phys. 2006, 123, 164110.

  20. "Bonding and Solvation Preferences of Nickel Complexes [Ni(S2PR2)2]" (R= H, Me, OMe) according a Natural Bond Orbital A.lysis"
    A. Otero-Calvi, G. Aullón, S. Alvarez, L. A. Montero-Cabrera and W.-D. Stohrer
    J. Mol. Struct.: THEOCHEM 2006, 767, 37-41.

  21. "Magnetostructural Correlations in Polynuclear Complexes: The Fe4 Butterflies"
    T. Cauchy, E. Ruiz and S. Alvarez
    J. Am. Chem. Soc. 2006, 128, 15722-15727.

  22. "Shape and Symmetry Measures as Tools for the Solid State"
    S. Alvarez
    Z. Anorg. Allgem. Chem. 2006, 632, 2073-2073.

  23. "Encouraging Chromium(III) Ions to Form Larger Clusters: Syntheses, Structures, Magnetic Properties and Theoretical Studies of Di- and Octametallic Cr Clusters"
    C. E. Talbot-Eeckelaers, G. Rajaraman, J. Cano, G. Aromí, E. Ruiz and E. K. Brechin
    Eur. J. Inorg. Chem. 2006, 3382-3392.

  24. "Isomeric Distribution and Catalyzed Isomerization of Cobalt(III) Complexes with Pentadentate Macrocicyclic Ligands. Importance of Hydrogen Bonding"
    G. Aullón, P. V. Bernhardt, F. Bozoglián, M. Font-Bardía, B. P. Macpherson, M. Martínez, C. Rodríguez and X. Solans
    Inorg. Chem. 2006, 45, 8551-8562.

  25. "Di- and Trinuclear CoII Complexes of a Bis-beta-diketone Ligand with Variable Conformation: Structure and Magnetic Studies"
    G. Aromí, H. Stoeckli-Evans, S. J. Teat, J. Cano and J. Ribas
    J. Mater. Chem. 2006, 16, 2635-2644.

  26. "[Fe(bpym)(CN)4]-: A New Building Block for Designing Single-chain Magnets"
    L. M. Toma, R. Lescouezec, J. Pasan, C. Ruiz-P.z, J. Vaissermann, J. Cano, R. Carrasco, W. Wernsdorfer, F. Lloret and M. Julve
    J. Am. Chem. Soc. 2006, 128, 4842-4853.

  27. "Malonate-containing Manganese(III) Complexes: Synthesis, Crystal Structure, and Magnetic Properties of AsPh4[Mn(mal)2(H2O)2]"
    F. S. Delgado, N. Kerbellec, C. Ruiz-P.z, J. Cano, F. Lloret and M. Julve
    Inorg. Chem. 2006, 45, 1012-1020.

  28. "Fe(III) Clusters Built with Tripodal Alcohol Ligands"
    L. F. Jones, D. M. Low, M. Helliwell, J. Raftery, D. Collison, G. Aromí, J. Cano, T. Mallah, W. Wernsdorfer, E. K. Brechin and E. J. L. McInnes
    Polyhedron 2006, 25, 325-333.

  29. "Trans-dicyanobis(acetylacetonato)ruthenate(III) as a Precursor to Build Novel Cyanide-bridged RuIIIMII Bimetallic Compounds (M = Co and Ni)"
    L. M. Toma, L. D. Toma, F. S. Delgado, C. Ruiz-Pérez, J. Sletten, J. Cano, J. M. Clemente-J., F. Lloret and M. Julve
    Coord. Chem. Rev. 2006, 250, 2176-2193.

  30. "Dinuclear Co(III)/Co(III) and Co(II)/Co(III) Mixed-valent Complexes: Synthetic Control of the Cobalt Oxidation Level"
    M. Fondo, N. Ocampo, A. M. García-Deibe, M. Corbella, M. S. El Fallah, J. Cano, J. Sanmartín and M. R. Bermejo
    Dalton Trans. 2006, 4905-4913.

  31. "Structural and Magnetic Diversity in Cyano-Bridged Bi- and Trimetallic Complexes Assembled from Cyanometalates and [M(rac-CTH)]n+ Building Blocks (CTH = d,l-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)"
    A. Rodríguez-Diéguez, R. Kivekas, R. Sillanpaa, J. Cano, F. Lloret, V. McKee, H. Stoeckli-Evans and E. Colacio
    Inorg. Chem. 2006, 45, 10537-10551.

2007

  1. "Strong Antiferromagnetic Coupling at Long Distance through a Ligand to Metal Charge Transfer Mechanism"
    F. Nunzi, E. Ruiz, J. Cano and S. Alvarez
    J. Phys. Chem. C 2007, 111, 618-621.

  2. "Chelating Dialkoxide Titanium Complex: A Versatile Building Block for the Construction of Heterometallic Derivatives"
    R. Fandos, C. Hernández, A. Otero, C. Pastor, P. Terreros, G. Aullón and S. Alvarez
    Chem. Eur. J. 2007, 13, 2831-2836.

  3. "Iron-Molybdenum Cofactor of Nitrogenase and Synthetic Iron(II) Model Complexes"
    J. Vela, J. Cirera, J. M. Smith, R. J. Lachicotte, C. J. Flaschenriem, S. Alvarez and P. L. Holland
    Inorg. Chem. 2007, 46, 60-71.

  4. "Six-fold Oxygen-Coordinated Triplet (S = 1) Palladium(II) Moieties Templated by Tris(bipyridine)ruthenium(II) Ions"
    F. Pointillart, C. Train, F. Villain, C. Cartier dit Moulin, P. Gredin, L.-M. Chamoreau, M. Gruselle, G. Aullón, S. Alvarez and M. Verdaguer
    J. Am. Chem. Soc. 2007, 129, 1327-1334.

  5. "Theoretical Study of the Exchange Coupling Interactions in a Polyoxomatalate Fe9W12 Complex"
    E. Ruiz, J. Cano, S. Alvarez, P. Gouzerh and M. Verdaguer
    Polyhedron 2007, 26, 2161-2164.

  6. "On the Existence of Molecular Palladium(VI) Compounds: Palladium Hexafluoride"
    G. Aullón and S. Alvarez
    Inorg. Chem. 2007, 46, 2700-2703.

  7. "Theoretical Study of the Mgnetic Properties of an Mn12 Single-Molecule Magnet with a Loop Structure: The Role of the Next-nearest Neighbor Interactions"
    J. Cano, R. Costa, S. Alvarez and E. Ruiz
    J. Chem. Theor. Comput. 2007, 3, 782-788.

  8. "Reply to Comment by Dr. V. B. Nalbandyan on Distortions in Octahedrally Coordinated d0 Transition Metal Oxides: A Continuous Symmetry Measures Approach"
    K. M. Ok, P. S. Halasyamani, D. Casanova, M. Llunell, P. Alemany and S. Alvarez
    Chem. Mater. 2007, 19, 1200-1200.

  9. "1H NMR Direct Observation of Enantiomeric Exchange in Palladium(II) and Platinum(II) Complexes Containing N,N' Bidentate Aryl-pyridin-2-ylmethyl-amine Ligands"
    V. Diez, J. V. Cuevas, G. García-Herbosa, G. Aullón, J. P. H. Charmant, A. Carbayo and A. Muñoz
    Inorg. Chem. 2007, 46, 568-577.

  10. "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"
    R. Benavente, P. Espinet, J. M. Martín-Alvarez, J. A. M. and G. Aullón
    Inorg. Chem. 2007, 46, 2035-2040.

  11. "New Dinuclear MnIII Compounds with 2-MeC6H4COO and 2-FC6H4COO Bridges - Effect of Terminal Monodentate Ligands (H2O, ClO4- and NO3-) on the Magnetic Properties"
    G. Fernández, M. Corbella, G. Aullón, M. A. Maestro and J. Mahía
    Eur. J. Inorg. Chem. 2007, 1285-1296.

  12. "Acetonyl Platinum(II) Complexes"
    J. Vicente, A. Arcas, J. M. Fernández-Hernández, G. Aullón and D. Bautista
    Organometallics 2007, 26, 6155-6169.

  13. "Neutro Diffraction and Theoretical DFT Studies of Two Dimensional Molecular-based Magnet K2[Mn(H2O)2]3[Mo(CN)7]2·6H2O"
    B. Gillon, A. Goujon, S. Willemin, J. Larionova, C. Desplanches, E. Ruiz, G. Andre, J. A. Stride and C. Guerin
    Inorg. Chem. 2007, 46, 1090 - 1099.

  14. "Self-Assembly Reactions between the Cis-Protected Metal Corners (N-N)MII (N-N = Ethylenediaminem 4,4'-Substituted 2,2'-Bipyridine; M = Pd, Pt) and the Fluorinated Edge 1,4-Bis(4-pyridyl)tetrafluorobenzene"
    M. Ferrer, A. Gutiérrez, M. Mounir, O. Rossell, E. Ruiz, A. Rang and M. Engeser
    Inorg. Chem. 2007, 46, 3395-3406.

  15. "Chemistry of Unsaturated Group 6 Metal Complexes with Bridging Hydroxy and Methoxycarbyne Ligands. Part 1. Synthesis, Structure and Bonding of 30-Electron Complexes"
    M. E. García, D. García-Vivó, M. A. Ruiz, S. Alvarez and G. Aullón
    Organometallics 2007, 26, 4930-4941.

  16. "Chemistry of Unsaturated Group 6 Metal Complexes with Bridging Hydroxy and Methoxycarbyne Ligands. Part 2. Synthesis, Structure and Bonding of 32 and 34-Electron Complexes"
    M. E. García, D. García-Vivó, M. A. Ruiz, S. Alvarez and G. Aullón
    Organometallics 2007, 26, 5912-5921.

  17. "Strong Magnetic Interactions through Weak Bonding Interactions in Organometallic Radicals: Combined Experimental and Theoretical Study"
    T. Cauchy, E. Ruiz, O. J.nin, M. Nomura and M. Fourmigué
    Chem Eur. J. 2007, 13, 8858-8866.

  18. "Ferromagnetic Coupling in a One Dimensional Coordination Polymer Containing a Symmetric [Cu(µ1,1-N3)2Cu(µ1,1-N3)2Cu]2+ Core"
    T. C. Stamatatos, G. S. Papaefstathiou, L. R. MacGillivray, A. Escuer, R. Vicente, E. Ruiz and S P. Perlepes
    Inorg. Chem. 2007, 46, 8843-8850.

  19. "Ferromagnetic Coupling in Trinuclear, Partial Cubane CuII Complexes with a µ3-OH Core: Magneto-structural Correlations"
    B. Sarkar, M. S. Ray,Y.-Z. Li, Y. Song, A. Figuerola, E. Ruiz, J. Cirera, J. Cano and A. Ghosh
    Chem Eur. J. 2007, 13, 9297-9309.

  20. "Molecules of Weakly Magnetically Coupled [MnIII4] Clusters as Models for Magnetic Quantum Gates"
    E. C. Sañudo, T. Cauchy, E. Ruiz, O. Roubeau, S. J. Teat and G. Aromí
    Inorg. Chem. 2007, 46, 9045 - 9047.

  21. "Interplay between Covalent and Aurophilic Interactions in a Series of Isostructural 3D Hoffman-like Frameworks containing Bipyrimidine and Dicyanourate Bridges. X-Ray Structure and Magnetic Properties of {(µ-Au(CN)2]2[(M(NH3)2)2(µ-bpym)]}[Au(CN)2]2 (M = Ni(II), Co(II) and Cu(II))"
    J. Suarez-Varela, H. Sakiyama, J. Cano and E. Colacio
    Dalton Trans. 2007, 249-256.

  22. "High-valent Bis(oxo)-bridged Dinuclear Manganese Oxamates: Synthesis, Crystal Structures, Magnetic Properties and Electronic Structure Calculations of Bis(µ-oxo)dimanganese(IV) Complexes with a Binucleating o-phenylenedioxamate Ligand"
    R. Ruiz-Garcia, E. Pardo, M.C. Muñoz and J. Cano
    Inorg. Chim. Acta 2007, 360 (Special Issue: Inorganic Chemistry - The Next Generation), 221-232.

  23. "Two Proton-one Electron Coupled Transfer in Iron and Manganese Superoxide Dismutases: A Density Functional Study"
    R. Carrasco, I. Morgenstern-Badarau and J. Cano
    Inorg. Chim. Acta 2007, 360 (Special Issue: Inorganic Chemistry - The Next Generation), 91-101.

  24. "An Unusual 1D Manganese Azido Complex with Novel EO/EO/EO/EE Coordination Mode: Synthesis, Structure, and Magnetic Properties"
    F. C. Liu, Y. F. Zeng, J. P. Zhao, B. W. Hu, X. H. Bu, J. Ribas and J. Cano
    Inorg. Chem. 2007, 46, 1520-1522.

  25. "Self-Assembled Cationic Heterochiral Honeycomb-Layered Metal Complexes with the in Situ Generated Pyrimidine-2-carboxylato Bisdidentate Ligand. Hydrothermal Synthesis, Crystal Structures, Magnetic Properties, and Theoretical Study of [M2(µ-pymca)3]OH·H2O (M = FeII, CoII)"
    A. Rodríguez-Diéguez, J. Cano, R. Kivekas, A. Debdoubi and E. Colacio
    Inorg. Chem. 2007, 46, 2503-2510.

  26. "Molecular-Programmed Self-Assembly of Homo- and Heterometallic Penta- and Hexanuclear Coordination Compounds: Synthesis, Crystal Structures, and Magnetic Properties of Ladder-Type CuII2 MIIx (M = Cu, Ni; x = 3, 4) Oxamato Complexes with CuII2 Metallacyclophane Cores"
    E. Pardo, R. Ruiz-Garcia, F. Lloret, M. Julve, J. Cano, J. Pasan, C. Ruiz-P.z, Y. Filali, L.M. Chamoreau and Y. Journaux
    Inorg. Chem. 2007, 46, 4504-4514.

  27. "An Orthogonal Ferromagnetically Coupled Tetracopper(II) 2x2 Homoleptic Grid Supported by µ-O4 Bridges and its DFT Study"
    S. Roy, T. N. Mandal, A. K. Barik, S. Pal, R. J. Btcher, M. S. El Fallah, J. Tercero and S. K. Kar
    Dalton Trans. 2007 1229-1234.

  28. "The Staging Influence on the Electronic Structure and Transport of Superconducting Sodium-doped Hafnium Nitride Chloride"
    P. Alemany, E. Canadell and A. Fuertes
    J. Mater. Chem. 2007, 17, 4362-4365.

2008

  1. "Symmetry Operation Measures"
    M. Pinsky, D. Casanova, P. Alemany, S. Alvarez, D. Avnir, C. Dryzun, Z. Kizner and A. Sterkin
    J. Comput. Chem. 2008, 29, 190-197.

  2. "Can Large Magnetic Anisotropy and High Spin Really Coexist?"
    E. Ruiz, J. Cirera, J. Cano, S. Alvarez and J. Kortus
    Chem. Commun. 2008, 52-54.

  3. "On the Origin of Ferromagnetism in Oximato-based [Mn3O]7+ Triangles"
    J. Cano, T. Cauchy, E. Ruiz, C. J. Milios, T. T. Stamatatos, S. P. Perlepes, G. Christou and E. K. Brechin
    Dalton Trans. 2008, 234-240.

  4. "A Pyrazole-based Orthogonal Ferromagnetically Coupled [2 x 2] Homoleptic Square Cu4 Grid: Magnetostructural Correlations"
    S. Roy, T. N. Mandal, A. K. Barik, S. Gupta, R. J. Butcher, M. S. El Fallah, J. Tercero and S. K. Kar
    Polyhedron 2008, 27, 105-112.

  5. "Structure and Magnetism of Dinuclear Copper(II) Metallacyclophanes with Oligoacene-bis(oxamate) Bridging Ligands: Theoretical Predictions on Wirelike Magnetic Coupling"
    E. Pardo, R. Carrasco, R. Ruiz-García, M. Julve, F. Lloret, M. C. Muñoz, Y. Journaux, E. Ruiz and J. Cano
    J. Am. Chem. Soc. 2008, 130, 576-585.

  6. "Magnetic Exchange Interaction in Triply Bridged Dinickel(II) Complexes"
    C. Loose, E. Ruiz, B. Kersting and J. Kortus
    Chem. Phys. Lett. 2008, 452, 38-43.

  7. "Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds"
    A. Ruiz-Martínez, D. Casanova and S. Alvarez
    Chem. Eur. J. 2008, 14, 1291-1303.

  8. "Dual Aperture Control on pH- and Anion-driven Supramolecular Nanoscopic Hybrid Gate-like Ensembles"
    R. Casasús, M. D. Marcos, R. Martínez-Máñez, F. Sancenón, J. Soto, L. Villaescusa, P. Amorós, J. Cano and E. Ruiz
    J. Am. Chem. Soc. 2008, 130, 1903-1917.

  9. "Stereochemistry and Spin State in Four-Coordinate Transition Metal Complexes"
    J. Cirera, E. Ruiz and S. Alvarez
    Inorg. Chem. 2008, 47, 2871-2889.

  10. "Magnetic Structure of the Large Spin Mn10 and Mn19 Complexes: a Theoretical Complement to an Experimental Milestone"
    E. Ruiz, T. Cauchy, J. Cano, R. Costa, J. Tercero and S. Alvarez
    J. Am. Chem. Soc. 2008, 130, 7420-7426.

  11. "Ligands that Enforce Unnatural Stereospinomers"
    D. Maganas, P. Kyritsis, G. Aullón and S. Alvarez
    Dalton Trans. 2008, 2235-2237.

  12. "Polyhedral Structures with an Odd Number of Vertices: Nine. 2. Clusters and Supramolecular Architectures"
    A. Ruiz-Martínez, D. Casanova and S. Alvarez
    Dalton Trans. 2008, 2583-2591.

  13. "Ligand Design for Multidimensional Magnetic Materials: a Metallosupramolecular Perspective"
    E. Pardo, R. Ruiz-García, J. Cano, X. Ottenwaelder, R. Lenscouezec, Y. Journaux, M. Julve and F. Lloret
    Dalton Trans. 2008, 2780-2805.

  14. "Covalent Radii Revisited"
    B. Cordero, V. Gómez, A. E. Platero-Prats, M. Revés, J. Echeverría, E. Cremades, F. Barragán and S. Alvarez
    Dalton Trans. 2008, 2832-2838.

  15. "A Metallacryptand-based Manganese(II)-Cobalt(II) Ferrimagnet with a Three-dimensional Honeycomb Open-framework Architecture"
    E. Pardo, D. Cangassu, M. C. Dul, R. Lenscouezec, P. Herson, Y. Journaux, E. F. Pedroso, C. L. M. P.ira, M. C. Muñoz, R. Ruiz-García, J. Cano, P. Amoros, M. Julve and F. Lloret
    Angew. Chem. Int. Ed. 2008, 47, 4211-4216.

  16. "Electrochemical Behaviour of Copper Complexes with Substituted Polypyridinic Ligands. An Experimental and Theoretical Study"
    W. Cañon-Mancisidor, D. Rojas, E. Spodine, J. Manzur, S. Alvarez and D. Venegas-Yazigi
    Inorg. Chem. 2008, 47, 3687-3692.

  17. "Squarato-metal(II) Complexes. 2: Unusual Bonding Mode for a Squarato-Bridged Trinuclear Copper(II) Complex"
    R. Vicente, J. Cano, E. Ruiz, S. S. Massoud and F. A. Mautner
    Inorg. Chem. 2008, 47, 4648-4655.

  18. "Exchange Coupling Constants using Density Functional Theory: The M0X Suite"
    E. Ruiz
    Chem. Phys. Lett. 2008, 460, 336-338.

  19. "Rational Design of a New Class of Heterobimetallic Molecule-based Magnets: Synthesis, Crystal Structures, and Magnetic Properties of Oxamato-bridged M'3M2 (M' = LiI and MnII; M = NiII and CoII) Open-frameworks with a Three-dimensional Honeycomb Architecture"
    D. Cangassu, E. Pardo, M. C. Dul, R. Lenscouezec, P. Herson, Y. Journaux, E. F. Pedroso, C. L. M. P.ira, H. O. Stumf, M. C. Muñoz, R. Ruiz-García, J. Cano, M. Julve and F. Lloret
    Inorg. Chim. Acta 2008, 361, 3394-3402.

  20. "Magnetic Properties of Six-coordinated High-spin Cobalt(II) Complexes: Theoretical Background and its Application"
    F. Lloret, M. Julve, J. Cano, R. Ruiz-García and E. Pardo
    Inorg. Chim. Acta 2008, 361, 3432-3445.

  21. "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"
    B. Gillon, J. Larionova, E. Ruiz, Q. Nau, A. Goujon, F. Bonadio and D. Decurtins
    Inorg. Chim. Acta 2008, 361, 3609-3615.

  22. "Exchange Interactions in a Fe5 Complex: A Theoretical Study using Density Functional Theory"
    T. Cauchy, E. Ruiz and S. Alvarez
    Inorg. Chim. Acta 2008, 361, 3832-3835.

  23. "Molecules and Crystals with Both Icosahedral and Cubic Symmetry"
    J. Echeverría, D. Casanova, M. Llunell, P. Alemany and S. Alvarez
    Chem. Commun. 2008, 2717-2725 (Feature Article).

  24. "Synthesis of two New Linear Trinuclear CuII Complexes: Mechanism of Magnetic Coupling Through Hybrid B3LYP Functional and CShM Studies"
    S. Thakurta, J. Chararborty, G. Rosair, J. Tercero, M. S. El Fallah, E. Garribba and S. Mitra
    Inorg. Chem. 2008, 47, 6227-6235.

  25. "2D Copper(II) Complex built from N-methyl-1,3-diamino-2-propanolate and Azide Ligands: Structure, Magnetic, and DFT Studies"
    M. S. El Fallah, R. Vicente, J. Tercero, C. Elpelt, E. Rentschler, X. Solans and M. Font-Bardia
    Inorg. Chem. 2008, 47, 6322-6328.

  26. "Pentachloro(pyrazine)rhenate(IV) complex as precursor of heterobimetallic pyrazine-containing ReIVMII2 (M = Ni, Cu) Species: Synthesis, Crystal Structures and Magnetic Properties"
    J. Martínez-Lillo, D. Armentano, N. Marino, L. Arizaga, R. Chiozzone, R. González, C. Kremer, J. Cano and J. Faus
    Dalton Trans. 2008, 4585-4594.

  27. "A new Bis(1-naphthylimino)acenaphthene Compound and its Pd(II) and Zn(II) Complexes: Synthesis, Characterization, Solid State Structures and Theoretical DFT Studies on the syn and anti Isomers"
    V. Rosa, T. Avilés, G. Aullón, B. Covelo and C. Lodeiro
    Inorg. Chem. 2008, 47, 7734-7744.

  28. "Anion Influence on the Structure and Magnetic Properties of a Series of Multidimensional Pyrimidine-2-carboxylato-bridged Copper(II) Complexes"
    J. Suarez-Varela, A. J. Mota, H. Aouryaghal, J. Cano, A. Rodríguez-Diéguez, D. Luneau and E. Colacio
    Inorg. Chem. 2008, 47, 8143-8158.

  29. "The Self-assembly and Magnetic Properties of a NiII8(µ4-hydroxo)6 Cube with µ2-pyrazolate as an Exogeneous Ancillary Ligand"
    J. Y. Xu, X. Qiao, H. B. Song, S. P Yan, D. Z: Liao, S. Gao, Y. Journaux and J. Cano
    Chem. Commun. 2008, 6414-6416.

  30. "Syntheses, Structures, and Properties of Copper(II) Complexes of Bis(2-pyridylmethyl) Derivatives of o-, m-, and p-Phenylenediamine and Aniline"
    S. Turba, O. Walter, S. Schindler, L. P. Nielsen, A. Hazell, C. J. McKenzie, F. Lloret, J. Cano and M. Julve
    Inorg. Chem. 2008, 47, 9612-9623.

  31. "Roles of Cations, Electronegativity Difference, and Anionic Interlayer Interactions in the Metallic versus Nonmetallic Character of Zintl Phases Related to Arsenic"
    M. Llunell, P. Alemany and E. Canadell
    J. Comput. Chem. 2008, 29, 2144-2153.

  32. "Self-Assembly of a Chiral Carbonate- and Cytidine-Containing Dodecanuclear Copper(II) Complex: a Multiarm-Supplied Globular Capsule"
    D. Armentano, N. Marino, T. F. Mastropietro, J. Martínez-Lillo, J. Cano, M. Julve, F. Lloret and G. De Munno
    Inorg. Chem. 2008, 47, 10229-10231.

  33. "Application of Symmetry Operation Measures in Transition Metal Structural Chemistry"
    J. Echeverría and S. Alvarez
    Inorg. Chem. 2008, 47, 10965-10970.

  34. "Conformational A.lisis of Molecular Machines: Internal Rotation and Enantiomerization in Triptycyl[3]helicene"
    M. Llunell, P. Alemany and J. M. Bofill
    ChemPhysChem 2008, 9, 1117-1119.

  35. "Synthesis, Characterization and Magnetostructural Correlation Studies on Three Binuclear Copper Complexes of Pyrimidine derived Schiff Base Ligands"
    S. Gupta, S. Pal, A. K. Barik, A. Hazra, S. Roy, T. N. Mandal, S. M. Peng, G. H. Lee, M. S. El Fallah, J. Tercero and S. K. Kar
    Polyhedron 2008, 27, 2519-2528.

  36. "Structure, Magnetic, Polarized Neutron Diffraction and Theoretical Study of a Copper(II) Cubane"
    C. Aronica, Y. Chumakov, E. J.neau, D. Luneau, A.-L. Barra, P. Neugebauer, B. Gillon; A. Goujon, A. Cousson, J. Tercero and E. Ruiz
    Chem. Eur. J. 2008, 14, 9540-9548.

  37. "Exchange Coupling in CuIIGaIII Dinuclear Complexes. A Theoretical Perspective"
    J. Cirera and E. Ruiz
    Comptes Rendus Chim. 2008, 11, 1227-1234.

  38. "Analytical Methods for Calculating Continuous Symmetry Measures and the Chirality Measure"
    M. Pinsky, C. Dryzun, D. Casanova, P. Alemany and D. Avnir
    J. Comput. Chem. 2008, 29, 2712-2721.

  39. "Narcissistic Reaction Pathways: an Example of Maxwell's Theorem of Geometrical Optics Applied to the Intrinsic Reaction Coordinate Model"
    M. Llunell, P. Alemany and J. M. Bofill
    Theor. Chem. Acc. 2008, 121, 279-288.

2009

  1. "X-X Through-Cage Bonding in Cu, Ni and Cr Complexes with M3X2 Cores (X = S, As)"
    R. Carrasco, G. Aullón and S. Alvarez
    Chem. Eur. J. 2009, 15, 536-546.

  2. "Magnetic Bistability and Thermochromism in a Molecular CuII Chain"
    F. Setifi, S. Benmansour, M. MArchivie, G. Dupouy, S. Triki, J. Sala-Pala, J. Y. Salaün, C. J. Gómez-García, S. Pillet, C. Lecomte and E. Ruiz
    Inorg. Chem. 2009, 48, 1269-1271 .

  3. "How to Build Molecules with Large Magnetic Anisotropy"
    J. Cirera, E. Ruiz, S. Alvarez, F. Neese and J. Kortus
    Chem. Eur. J. 2009, 15, in press

  4. "....."

Last update on March 2009