Publications

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

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

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

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

P. M. Zimmerman, F. Bell, D. Casanova, M. Head-Gordon, J., «Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplet.»  J. Am. Chem. Soc., 2011, 133, 19944-19952. P. Alemany, D. Casanova, C. Dryzun.  «Electronic Structure and Symmetry in Conjugated π-Electron Systems»,  Chem. Eur. J. 2011, 17, 14896-14906 D. Casanova, «The Role of the π Linker in Donor-π-Acceptor Organic Dyes for High-Performance Sensitized Solar Cells», ChemPhysChem 2011, 12, 2979-2988. A. I. S. Neves, I. C. Santos, L. C. J. Pereira, C. Rovira, E. Ruiz, D. Belo and M. Almeida, «Ni-2,3-thiophenedithiolate Anions in New Architectures: An In-Line Mixed-Valence Ni Dithiolene Ni4S12 Cluster», Eur. J. Inorg. Chem. 2011, 4807-4815. G. D. Roiban, E. Serrano, T. Soler, G. Aullon, I. Grosu, C. Cativiela, M. Martinez and E. P. Urriolabeitia, «Regioselective Orthopalladation of (Z)-2-Aryl-4-Arylidene-5(4H)-Oxazolones: Scope, Kinetico-Mechanistic, and Density Functional Theory Studies of the C-H Bond Activation», Inorg. Chem. 2011, 50, 8132-8143. G. Wu, J. Huang, L. L. Sun, J. Q. Bai, G. H. Li, E. Cremades, E. Ruiz, R. Clerac and S. L. Qiu, «ST = 22 [Mn10] Supertetrahedral Building-Block to Design Extended Magnetic Networks», Inorg. Chem. 2011, 50, 8580-8587. P. Auban-Senzier, D. Jerome, N. Doiron-Leyraud, S. R. de Cotret, A. Sedeki, C. Bourbonnais, L. Taillefer, P. Alemany, E. Canadell and K. Bechgaard, «The metallic transport of (TMTSF)2X organic conductors close to the superconducting phase», J. Phys.- Cond. Matter 2011, 23, 345702. D. Casanova, P. Alemany.  «Revisiting the Foundations of Symmetry Operation Measures for Electronic Functions», Chem. Phys. Lett., 2011, 511, 486-490. D. Aravena and E. Ruiz, «The Dilemma of CrIIINiII Exchange Interactions: Ferromagnetism versus Antiferromagnetism», Chem. Eur. J. 2011, 17, 8841-8849. P. Alemany, A. Rodriguez-Fortea and E. Canadell, «Electronic Structure of the Two-Leg Spin Ladder (C5H12N)2CuBr4«, Inorg. Chem. 2011, 50, 6399-6401. E. Ruiz, «Exchange Coupling Constants using Density Functional Theory: Long-Range Corrected Functionals», J. Comput. Chem. 2011, 32, 1998-2004. A. Hosoi, Y. Yukawa, S. Igarashi, S. J. Teat, O. Roubeau, M. Evangelisti, E. Cremades, E. Ruiz, L. A. Barrios and G. Aromi, «A Molecular Pair of [GdNi3] Tetrahedra Bridged by Water Molecules», Chem. Eur. J. 2011, 17, 8264-8268. R. Scipioni, M. Matsubara, E. Ruiz, C. Massobrio and M. Boero, «Thermal behavior of Si-doped fullerenes vs their structural stability at T=0 K: A density functional study», Chem. Phys. Lett. 2011, 510, 14-17. G. Aullon, K. Gomez, G. Gonzalez, S. Jansat, M. Martinez, R. Poli and M. Rodriguez-Zubiri, «Kinetico-Mechanistic Information about Alkene Hydroamination with Aniline in Bromide-Rich Ionic Media: Importance of Solvolysis», Inorg. Chem. 2011, 50, 5628-5636. E. Cremades and E. Ruiz, «Mononuclear FeII Single-Molecule Magnets: A Theoretical Approach», Inorg. Chem. 2011, 50, 4016-4020. M. Fourmigue, E. W. Reinheimer, A. Assaf, O. Jeannin, A. Saad, P. Auban-Senzier, P. Alemany, A. Rodriguez-Fortea and E. Canadell, «Syntheses, Crystal Structures, Transport Properties and First-Principles Electronic Structure Study of the (tTTF)2X (X = Br, I) Low-Dimensional Antiferromagnets», Inorg. Chem. 2011, 50, 4171-4181. C. Dryzun, P. Alemany, D. Casanova, D. Avnir.  «A Continuous Symmetry Analysis of Chemical Bonding».  Chem. Eur. J.2011, 17, 6129-6141 J. S. Costa, G. A. Craig, L. A. Barrios, O. Roubeau, E. Ruiz, S. Gomez-Coca, S. J. Teat and G. Aromi, «The Use of a Bis(phenylpyrazolyl)pyridyl Ligand to Prepare [Mn4] and [Mn10] Cage Complexes», Chem. Eur. J. 2011, 17, 4960-4963. J. Echeverria, G. Aullon, D. Danovich, S. Shaik and S. Alvarez, «Dihydrogen contacts in alkanes are subtle but not faint», Nature Chem. 2011, 3, 323-330. J. Echeverría, A. Carreras, D. Casanova, P. Alemany, S. Alvarez.  «Concurrent Symmetries.  The Interplay Between Local and Global Molecular Symmetries».  Chem. Eur. J. 2011, 17, 359-367. R. Diaz-Torres and S. Alvarez, «Coordinating ability of anions and solvents towards transition metals and lanthanides», Dalton Trans. 2011, 40, 10742-10750. 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

M.-R. Azani, O. Castillo, M. L. Gallego, T. Parella, G. Aullón, O. Crespo, A. Laguna, S Alvarez, R. Mas-Ballesté, F. Zamora.  «The structural Diversity Triggered by Intermolecular Interactions between AuIS2 groups: Aurophilia and Beyond».  Chem. Eur. J., 2012, 18, 9965-9976. S. Alvarez, E. Ruiz.  «Self-Assembly of Coordination Compounds: Design Principles», in Supramolecular Chemistry, From Molecules to Nanomaterials, J. W. Steed, P. A. Gale, eds., John Wiley & Sons, Chichester, UK, 2012, 5, 1993-2044.  ISBN 978-0-470-74640-0 J. Ruiz, A. J. Mota, A. Rodrıguez-Dieguez, S. Titos, J. M. Herrera, E. Ruiz, E, Cremades, J. P Costes, E, Colacio. “Field and dilution effects on the slow relaxation of a luminescent DyO9 low-symmetry single-ion magnet”, Chem. Commun. 2012, 48, 7916-7918. E. Colacio, J. Ruiz, A. J. Mota, M. A. Palacios, E. Ruiz, E. Cremades, M. M. Hänninnen, R. Sillanpää, E. K. Brechin. “CoIILnIII dinuclear complexes (LnIII = Gd, Tb, Dy, Ho and Er) as platforms for 1,5-dicyanamide-bridged tetranuclear Co II2Ln III2 complexes: A magneto-structural and theoretical study”, C. R. Chim. 2012, 15, 878-888. J. M. Lillo, A. R. Tomsa, Y. Li, L. M. Chamoreau, E. Cremades, E. Ruiz, A. L. Barra, A. Proust, M. Verdaguer, P. Gouzerh. “Synthesis, crystal structure and magnetism of new salicylamidoxime-based hexanuclear manganese(III) single-molecule magnets”, Dalton Trans. 2012, 41, 13668. D. Casanova. “Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach”, J. Chem. Phys. 2012, 137, 084105. P. Alemany, D. Casanova, S. Alvarez. “Continous symmetry measures of irreducible representations: application to molecular orbitals”, Phys. Chem. Chem. Phys. 2012, 14, 11816-11823. S. Speed, R. Vicente, D. Aravena, E. Ruiz, O. Roubeau, S. T. Teat, M. Salah El Fallah, “Hexanuclear Copper(II) Cages Built on a Central {μ3−O···H···μ3−O} Moiety, 1,3-Bis(dimethylamino)-2-propanolato and Capping Rphosphonates: Crystal Structures, Magnetic Behavior, and DFT Studies”, Inorg. Chem. 2012, 51, 6842-6850. E. Cremades, S. Gomez-Coca, D. Aravena, S. Alvarez, E. Ruiz, “Theoretical Study of Exchange Coupling in 3d-Gd Complexes: Large Magnetocaloric Effect Systems”, J. Am. Chem. Soc. 2012, 134, 10532−10542 J. P. Pouget, P. Foury-Leylekian, P. Alemany, E. Canadell, «Charge ordering in low dimensional organic conductors: Structural aspects», Phys. Status Solidi B. 2012, 249, 937-942. P. Alemany, J. P. Pouget and E. Canadell, «Essential role of anions in the charge ordering transition of α-(BEDT-TTF)2I3«, Phys. Rev. B. 2012, 85, 195118 F. J. Muñoz Lara, A. B. Gaspar, D. Aravena, E. Ruiz, M. C. Muñoz, M. Ohba, R. Ohtani, S. Kitagawa, J. A. Real. «Enhanced bistability by guest inclusion in Fe(II) spin crossover porous coordination polymers», Chem. Commun.2012, 48, 4686-4688. G. Magadur, J.-S. Lauret, G. Charron, F. Bouanis, E. Norman, V. Huc, C.-S. Cojocaru, S. Gómez-Coca, E. Ruiz, T. Mallah, «Charge Transfer and Tunable Ambipolar Effect Induced by Assembly of Cu(II) Binuclear Complexes on Carbon Nanotube Field Effect Transistor Devices», J. Am. Chem. Soc. 2012, 134, 7896-7901. J. Esteban, E. Ruiz, M. Font-Bardía, T. Calvet, A. Escuer. «Triangular Nickel Complexes Derived from 2-Pyridylcyanoxime: An Approach to the Magnetic Properties of the [Ni3(μ3-OH){pyC(R)NO}3]2+ Core», Chem. Eur. J.2012, 18, 3637-3648. R. D. Willett, C. J. Gomez-Garcia, B. Twamley, S. Gomez-Coca, E. Ruiz. «Exchange Coupling Mediated by N-H···Cl Hydrogen Bonds: Experimental and Theorical Study of the Frustrated Magnetic System in Bis(o-phenylenediamine)nickel(II) Chloride», Inorg. Chem. 2012, 51, 5487-5493. E. Colacio, J. Ruiz, A. J. Mota, M. A. Palacios, E. Cremades, E. Ruiz, F. J. White, E. K. Brechin. «Family of Carboxylate- and Nitrate-diphenoxo Triply Bridged Dinuclear NiIILnIII Complexes (Ln = Eu, Gd, Tb, Ho, Er, Y): Synthesis, Experimental and Theorical Magneto-Structural Studies, and Single-Molecule Magnet Behavior», Inorg. Chem. 2012, 51, 5857-5858. M. Ferrer, A. Gutiérrez, L. Rodríguez, O. Rossell, E. Ruiz, M. Engeser, Y. Lorenz, R. Schilling, P. Gómez-Sal, A. Martín. «Self-Assembly of Heterometallic Metallomacrocycles via Ditopic Fluoroaryl Gold(I) Organometallic Metalloligands», Organometallics 2012, 31, 1533-1545 S. Gómez-Coca, E. Ruiz «Exchange coupling and magnetic anisotropy of exchanged-biased quantum tunnelling single-molecule magnet Ni3Mn2 complexes using theoretical methods based on Density Functional Theory», Dalton Trans. 2012, 41, 2659-2666. D. Aravena, E. Ruiz, «Coherent transport through spin-croosover single molecules», J. Am. Chem. Soc. 2012, 134, 777-779. S. Alvarez, «Chemistry: A Panoply of Arrows», Angew. Chem. Int. Ed. 2012, 51, 590-600. S. Conejeros, V. Sanchez, J. Llanos, P. Alemany, L. Padilla-Campos, «Structural stability of quaternary ACuFeS2 (A = Li, Na, K, Cs) phases: A theoretical approach», Inorg. Chem. 2012, 51, 362-369. P. Alemany, I. de P. R. Moreira, R. Castillo, J. Llanos.  «Electronic, structural, and optical properties of host materials for inorganic phosphors»,  J. Alloys Compd. 2012, 513, 630-640. 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