Chronological list of publications

2024 Publications Echeverria, J.; Alvarez, S. ”A further focus on penetration indices of misfit van der Waals crusts”. Chemical Science 2024, 15,  12166-12168. Echeverría, J.; Alvarez, S. ”Widening the Scope of Structural Correlations by Means of the van der Waals Crust Penetration Indices: The Dimerization of Groups 11 and 12 L-M-X Halo Complexes”. Crystal Growth and Design 2024, 24,  4743-4747. Gómez-Coca, S.; Ruiz, E. ”Accurate state energetics in spin-crossover systems using pure density functional theory”. Dalton Transactions 2024, 53,  11895-11902. Gómez-Coca, S.; Ruiz, E. ”Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies in Spin-Crossover Systems”. Inorganic Chemistry 2024, 63,  13338-13345. Kumar, S.; Riera, G. G.; Arauzo, A.; Hrubý, J.; Hill, S.; Bogani, L.; Rubio-Zuazo, J.; Jover, J.; Bartolomé, E.; Sañudo, E. C. ”On-surface magnetocaloric effect for a van der Waals Gd(iii) 2D MOF grown on Si”. Journal of Materials Chemistry A 2024, 12,  6269-6279. Li, Z.; Roscini, C.; Núñez, R.; Teixidor, F.; Viñas, C.; Ruiz, E.; Planas, J. G. ”Rationalizing the carborane versus phenyl-driven luminescence in related dicarboxylic ligands and their antenna effect for their Eu3+ and Tb3+ metal-organic frameworks: a combined experimental and computational study”. Journal of Materials Chemistry C 2024, 12,  2101-2109. Sevim, S.; Sanchis-Gual, R.; Franco, C.; Aragonès, A. C.; Darwish, N.; Kim, D.; Picca, R. A.; Nelson, B. J.; Ruiz, E.; Pané, S.; Díez-Pérez, I.; Puigmartí-Luis, J. ”Electrostatic catalysis of a click reaction in a microfluidic cell”. Nature Communications 2024, 15,   790. Tubau, I.; Gómez-Coca, S.; Speed, S.; Font-Bardía, M.; Vicente, R. ”New series of mononuclear β-diketonate cerium(iii) field induced single-molecule magnets”. Dalton Transactions 2024, 53,  9387-9405. Velasquez, J. D.; Echeverría, J.; Guerra, C. F.; Alvarez, S. ”Azido-mediated intermolecular interactions of transition metal complexes”. Physical Chemistry Chemical Physics 2024, 26,  6683-6695. Vieru, V.; Gómez-Coca, S.; Ruiz, E.; Chibotaru, L. F. ”Increasing the Magnetic Blocking Temperature of Single-Molecule Magnets”. Angewandte Chemie – International Edition 2024, 63,   e202303146.

2023 Publications Dey, B.; Cirera, J.; Mehta, S.; Ferreira, L. P.; Arumugam, R.; Mondal, A.; Martinho, P. N.; Chandrasekhar, V. ”Steric Effects on Spin States in a Series of Fe(III) Complexes”. Crystal Growth and Design 2023, 23,  6668-6678. Díaz-Torres, R.; Gómez-Coca, S.; Ruiz, E.; Harding, P.; Harding, D. J. ”Improving spin crossover characteristics in heteroleptic [FeIII(qsal-5-I)(qsal-5-OMe)]A complexes”. Dalton Transactions 2023, 52, 18148-18157. Echeverría, J.; Alvarez, S. ”The borderless world of chemical bonding across the van der Waals crust and the valence region”. Chemical Science 2023, 14,  11647-11688. Gallen, A.; Jover, J.; Ferrer, M.; Martínez, M. ”Building a molecular PrussianBlueAnalogue FeII/CoIII cube around a Cs+ ion; a preferred, tight, robust, water soluble, and kinetically inert encapsulator”. Inorganica Chimica Acta 2023, 545,   121282. Haris, M. P. U.; Ruiz, E.; Kazim, S.; Ahmad, S. ”Lead-sulfur interaction induced damp and water stability in pure formamidinium lead triiodide”. Cell Reports Physical Science 2023, 4,   101516. Heras Ojea, M. J.; Wilson, C.; Cirera, J.; Oshio, H.; Ruiz, E.; Murrie, M. ”Elucidating the exchange interactions in a {GdIIICuII4} propellor”. Dalton Transactions 2023, 52,  3203-3209. Mellado-Hidalgo, M.; Romero-Cavagnaro, E. A.; Nageswaran, S.; Puddu, S.; Kennington, S. C. D.; Costa, A. M.; Romea, P.; Urpí, F.; Aullón, G.; Font-Bardia, M. ”Protected syn-Aldol Compounds from Direct, Catalytic, and Enantioselective Reactions of N‑Acyl-1,3-oxazinane-2-thiones with Aromatic Acetals”. Organic Letters 2023, 25,  659-664. Moneo-Corcuera, A.; Nieto-Castro, D.; Cirera, J.; Gómez, V.; Sanjosé-Orduna, J.; Casadevall, C.; Molnár, G.; Bousseksou, A.; Parella, T.; Martínez-Agudo, J. M.; Lloret-Fillol, J.; Pérez-Temprano, M. H.; Ruiz, E.; Galán-Mascarós, J. R. ”Molecular memory near room temperature in an iron polyanionic complex”. Chem 2023, 9, 377-393. Moneo-Corcuera, A.; Nieto-Castro, D.; Cirera, J.; Gómez, V.; Sanjosé-Orduna, J.; Casadevall, C.; Molnár, G.; Bousseksou, A.; Parella, T.; Martínez-Agudo, J. M.; Lloret-Fillol, J.; Pérez-Temprano, M. H.; Ruiz, E.; Galán-Mascarós, J. R. ”Synthesis and characterization of highly diluted polyanionic iron(II) spin crossover systems”. STAR Protocols 2023, 4,   102394. Pérez-Bitrián, A.; Alvarez, S.; Baya, M.; Echeverría, J.; Martín, A.; Orduna, J.; Menjón, B. ”Terminal Au−N and Au−O Units in Organometallic Frames”. Chemistry – A European Journal 2023, 29,   e202203181. Ruiz, E.; Aravena, D., Theoretical Approaches for Electron Transport Through Magnetic Molecules. In Challenges and Advances in Computational Chemistry and Physics, 2023; Vol. 34, pp 445-494. Schray, D.; Westerbeck, D.; Braun, J.; Lan, Y.; Gómez-Coca, S.; Wernsdorfer, W.; Ruiz, E.; Anson, C. E.; Schnack, J.; Powell, A. K. ”Fe-Gd Ferromagnetic Cyclic Coordination Cluster [FeIII4GdIII4(teaH)8(N3)8(H2O)] with Magnetic Anisotropy─Theory and Experiment”. Inorganic Chemistry 2023, 62,  6642-6648. Velasquez, J. D.; Echeverría, J.; Alvarez, S. ”Structure and Bonding of Halonium Compounds”. Inorganic Chemistry 2023, 62,  8980-8992. Vidal, D.; Cirera, J.; Ribas-Arino, J. ”Fine-tuning of the spin-crossover properties of Fe(iii) complexes via ligand design”. Physical Chemistry Chemical Physics 2023, 25,  12490-12499.

2022 D. M. Gil, J. Echeverría, S. Alvarez. “The Tetramethylammonium Cation: Directionality and Covalency in its Interactions with Halide Ions.” Inorg. Chem., in press M. Pérez-Jiménez, J. Campos, J. Jover, S. Alvarez, E. Carmona.  “Supported  σ-Complexes of Li‒C Bonds from Coordination of Monomeric Molecules of LiCH3, LiCH2CH3and LiC6H5to Mo≣Mo Bonds.” Angew. Chem. Int. Ed., 2022, 61,e202116009 (10 pages);doi:10.1002/anie.20211600.  2021 A. Pinto, C. Cunha, G. Aullón, J. C. Lima, L. Rodríguez, J. S. Seixas de Melo.  «Comprehensive Investigation of the Photophysical Properties of Alkynylcoumarin Gold(I) Complexes”,  Journal of Physical Chemistry B, 2021,125, 11751-11760. D. C. Romero, P. Calvo-Gredilla, J. García-Calvo, A. Diez-Varga, J. V. Cuevas, A. Revilla-Cuesta, N. Busto, I. Abajo, G. Aullón, T. Torroba.  «Self-Assembly Hydrosoluble Coronenes: A Rich Source of Supramolecular Turn-On Fluorogenic Sensing Materials in Aqueous Media”.  Organic Letters, 2021, 23, 8727-8732. J. Cabezas-Giménez, V. Lillo, J. L. Núñez-Rico, M. N. Corella-Ochoa, J. Jover, J. R. Galán-Mascarós, A. Vidal-Ferran.  “Differentiation of Epoxide Enantiomers in the Confined Spaces of an Homochiral Cu(II) MOF by Kinetic Resolution”.  Chem. Eur. J., 2021, 27,16956-16965.  M. Amoza, L. Maxwell, N. Aliaga-Alcalde, S. Gómez-Coca, E. Ruiz.  “Spin-Phonon Coupling and Slow-Magnetic Relaxation in Pristine Ferrocenium”.  Chem. Eur. J., 2021, 27,16440-16447. V. Kachwal, A. Srivastava, S. Thakar, M. Zubiria-Ulacia, D. Gautam, S. Majumder, K. P. Venkatesh, D. Casanova, R. Chowdhury, N. Rath, S. Mukherjee, P. Alemany, I. R. Laskar.  “Engineering a light-driven cyanine based molecular rotor to enhance the sensitivity towards a viscous medium”.  Mater. Adv., 2021, 2, 4804-4813. S. Conejeros, B. Guster, P. Alemany, J.-P. Pouget, E. Canadell.  “Polymorphism of Layered NbS3”.  Chem. Mater., 2021, 33, 5449-5463. A. Abhervé, N. Mroweh, T. Cauchy, F. Pop, H-B. Cui, R. Kato, N. Vanthuyne, P. Alemany, E. Canadell, N. Avarvari.  “Conducting chiral nickel(II) bis(dithiolene) complexes: structural and electron transport modulation with the charge and the number of stereogenic centres”.  J. Mater. Chem. C, 2021, 9, 4119-4140. S. Saechio, R, Clerac, K. S. Murray, W. Phonsri, E. Ruiz, P. Harding, D. J. Harding.  “Nickel(II) salicylaldiminates: Re-visiting a classic”.  Polyhedron, 2021, 205, 115321 (5 pages). J. Soldevila-Sanmartin, E. Ruiz, D. Choquesillo-Lazarte, M. E. Light, C. Vinas, F. Teixidor, R. Nunez, J. Pons and J. G. Planas.  “Tuning the architectures and luminescence properties of Cu(I) compounds of phenyl and carboranyl pyrazoles: the impact of 2D versus 3D aromatic moieties in the ligand backbone”.  J. Mater. Chem. C, 2021, 9, 7643-7657. Z. Setifi, F. Setifi, C. Glidewell, D. M. Gil, A. V. Kletskov, J. Echeverría, M. Mirzaei.  “An iron(II) complex of trans, trans, trans-bis(azido)bis(4-amino-3,5-bis(2-pyridyl)-1,2,4-triazole): Insight into molecular and supramolecular structures using Hirshfeld surface analysis and DFT studies”.  J. Mol. Struct., 2021, 1235, 130155 (9 pages). S. C. D. Kennington, S. F. Teloxa, M. Mellado-Hidalgo, O. Galeote, S. Puddu, M. Bellido, P. Romea, F. Urpí, G. Aullón, M. Font- Bardia.  “Direct and Enantioselective Aldol Reactions Catalyzed by Chiral Nickel(II) Complexes”.  Angew. Chem. Int. Ed., 2021, 60, 15307-15312.  Open Access. J. González, P. Sevilla, G. Gabarró-Riera, J. Jover, J. Echeverría, S. Fuertes, A. Arauzo, E. Bartolomé, C. Sañudo.  “A multifunctional dysprosium-carboxilato 2D metallorganic framework”.  Angew. Chem. Int. Ed., 2021, 60, 12001-12006. L. Navarro, F. Rodriguez, J. Cirera.  “Controlling the spin-crossover behavior of the [Cr(indenyl)2] family via ligand functionalization”.  Dalton Trans., 2021, 50, 8704-8710. L. Rafols, D. Josa, D. Aguilà, L. A. Barrios, O. Roubeau, J. Cirera, V. Soto-Cerrato, R. Pérez-Tomás, M. Martínez, A. Grabulosa, P. Gámez.  “Piano-Stool Ruthenium(II) Complexes with Delayed Cytotoxic Activity: Origin of the Lag Time”.  Inorg. Chem., 2021, 60(11), 7974-7990. R. Díaz-Torres, J. Echeverría, O. Loveday, P. Harding, D. Harding. “Interplay of halogen and hydrogen bonding in a series of heteroleptic iron(III) complexes”. CrystEngComm., 2021, 23, 4069-4076. O. Loveday, J. Echeverría.  “Methyl groups as widespread Lewis bases in noncovalent interactions”. Nature Commun., 2021, 12, 5030 (8 pages). S. Alvarez.  “Continuous Shape Measures Study of the Coordination Spheres of Actinide Complexes. Part 1: Low Coordination Numbers”.  Eur. J. Inorg. Chem., 2021, 3632-3647, open Access. S. Alvarez.  “Formas y conformaciones de anillos y clústeres inorgánicos de cuatro átomos. Un estudio estructural mediante medidas continuas de forma”.  An. Quím., 2021, 117(3), 219-225. M. Pérez-Jiménez, N. Curado, C. Maya, J. Campos, J. Jover, S. Alvarez, E. Carmona.  «Coordination of LiH Molecules to Mo≣Mo Bonds. Experimental and Computational Studies on Mo2LiH2, Mo2Li2H4and Mo6Li9H18Clusters”. J. Am. Chem. Soc., 2021, 143, 5222-5230. M. Pérez-Jiménez, N. Curado, C. Maya, J. Campos, E. Ruiz, S. Alvarez, E Carmona.  “Experimental and Computational Studies on Quadruply Bonded Dimolybdenum Complexes with Terminal and Bridging Hydride Ligands”. Chem. Eur. J., 2021, 27, 6569-6578. M. J. Heras Ojea, J. M. Van Raden, S. Louie, R. Collins, D. Pividori, J. Cirera, K. Meyer, R. Jasti, R. A. Layfield.  “Spin-Crossover Properties of an Iron(II) Coordination Nanohoop”. Angew. Chem. Int. Ed., 2021, 60(7), 3515-3518. S. K. Karuppannan, A. Martin-Rodriguez, E. Ruiz, P. Harding, D. J. Harding, X. Yu, A. Tadich, B. Cowie, D. Qi, C. A. Nijhuis.  “Room temperature conductance switching in a molecular iron(III) spin crossover junction”. Chem. Sci., 2021, 12, 2381-2388. M. Fondo, J. Corredoira-Vazquez, A. M. Garcia-Deibe, J. Sanmartin-Matalobos, S. Gómez-Coca, E. Ruiz and E. Colacio.  “Slow magnetic relaxation in dinuclear dysprosium and holmium phenoxide bridged complexes: a Dy2 single molecule magnet with a high energy barrier”. Inorg. Chem. Front., 2021, 8, 2532-2541. J. Echeverría. “Cooperative effects between hydrogen bonds and C=O···S interactions in the crystal structures of sulfoxides”.  Cryst. Growth Des., 2021, 21, 2481-2487. M. Amoza, S. Gómez-Coca, E. Ruiz.  “Magnetic anisotropy in YbIII complex candidates for molecular qubits: a theoretical analysis”. Phys. Chem. Chem. Phys., 2021, 23, 1976-1983. J. Echeverría. “Intermolecular interactions between thiocyanato ligands in metal complexes”. Cryst. Growth Des., 2021, 21, 1636-1644. A. de Aquino, F. J. Caparrós, G. Aullón, J. S. Ward, K. Rissanen, Y. Jung, J. Choi, J. C. Lima, L. Rodríguez.  “Effect of Gold(I) on the Room-Temperature Phosphorescence of Ethynylphenanthrene”. Chem. Eur. J., 2021, 27, 1810-1820. L. Maxwell, H. Martínez, A. Martín-Rodríguez, S. Gómez-Coca, K. Rissanen, E. Ruiz. “Metal−Organic Nanocapsules with Functionalized s‑Heptazine Ligands”. Inorg. Chem., 2021, 60, 570-573. J. D. Velasquez, J. Echeverría, S. Alvarez.  “Delocalized Bonding in Li2X2 Frameowrks. Probing the Limits of the Covalent and Ionic Bonding Models”. Inorg. Chem., 2021, 60, 345-356. 2020 A. C. Aragonès, A. Martin-Rodríguez, D. Aravena, J. Puigmartí-Luis, D. B. Amabilino, N. Aliaga-Alcalde, A. Gonzalez-Campo, E. Ruiz and I. Díez-Pérez, “Tuning Single-Molecule Conductance in Metalloporphyrin-Based Wires via Supramolecular Interactions”. Angew. Chem. Int. Ed., 2020, 59, 19193-19201. https://doi.org/10.1002/anie.202007237. M. Fondo, J. Corredoira-Vazquez, A. M. Garcia-Deibe, S. Gomez-Coca, E. Ruiz, J. Sanmartin-Matalobos, ”Dysprosium-based complexes with a flat pentadentate donor: a magnetic and ab initio study”. Dalton Trans., 2020, 49, 8389-8401. M. Ferrer, A. Gallen, A. Gutierrez, M. Martinez, E. Ruiz, Y. Lorenz, M. Engeser,” Highly Positively Charged, Allyl-Pd Crowns: Cavity-Pocket-Driven Interactions of Fluoroanions”. Chem. Eur. J., 2020, 26, 7847-7860. D. Aravena, E. Ruiz, “Spin dynamics in single-molecule magnets and molecular qubits”, Dalton Trans., 2020, 49,  9916-992. D. Dulic, A. Rates, E. Castro, J. Labra-Muñoz, D. Aravena, A. Etcheverry-Berrios, D. Riba-López, E. Ruiz, N. Aliaga-Alcalde, M. Soler, L. Echegoyen, H. S. J.

1989 S. Alvarez, M. Ferrer, R. Reina, O. Rossell, M. Seco and X. Solans, «Anionic Trimetallic Compounds Containing Fe-E-M Skeletons (E = Zn, Cd, Hg – M = Fe, Mo, W) – Crystal-Structure of [N(PPh3)2][(OC)4Fe-Hg-Fe(CO)4]», J. Organomet. Chem.1989, 377, 291-303. P. Alemany and E. Vilaseca, «A Monte-Carlo Study of the Benzene Effect on the Dipole-Moment of 1,2-Dichloroethane», Chem. Phys. Lett. 1989, 156, 525-532. F. Arnau, F. Mota, J. J. Novoa and S. Alvarez, «On the Existence of a Quadruplet Ground-State for the BO2 and AiO2Molecules», Quantum Chemistry: Basic Aspects, Actual Trends 1989, 62, 377-383. 1988 P. Alemany and E. Vilaseca, «Monte-Carlo Simulation of 1,2-Dichloroethane in Dilute Benzene Solution», Theochem-J. Mol. Struct. 1988, 50, 345-352. J. J. Novoa, F. Mota and S. Alvarez, «Structure and Stability of the F3–, Cl3–, Br3–, I3– Systems and Their Interaction with Cations», J. Phys. Chem. 1988, 92, 6561-6566. S. Alvarez, J. Fontcuberta and M. H. Whangbo, «Importance of Metal Metal Interactions through the P-P Bonds for the Multidimensional Electrical-Properties of VP4, CrP4, MoP4«, Inorg. Chem. 1988, 27, 2702-2706. J. M. Gilaberte, C. Lopez and S. Alvarez, «Cis and Trans Effects and NMR Correlations in Organometallic Cobaloximes», J. Organomet. Chem. 1988, 342, C13-C14. 1987 R. Vicente, J. Ribas, S. Alvarez, A. Segui, X. Solans and M. Verdaguer, «Synthesis, X-Ray-Diffraction Structure, Magnetic-Properties, and Mo Analysis of a Binuclear (μ-Tetrathiooxalato)Copper(Ii) Complex, (AsPh4)2[(C3OS4)CuC2S4Cu(C3OS4)]», Inorg. Chem. 1987, 26, 4004-4009. S. Alvarez, F. Mota and J. Novoa, «Structure and Stability of Br4 and Br42- and Their Interaction with Cations and Transition-Metals», J.Am. Chem. Soc. 1987, 109, 6586-6591. C. Lopez, S. Alvarez, X. Solans and M. Aguilo, «Improved Synthesis of Dicyanocobaloximes and the Molecular and Crystal-Structure of Potassium Dicyanobis(Dimethylglyoximato)Cobaltate(Iii)», Inorg. Chim. Acta 1987, 133, 101-105. S. Alvarez, M. J. Bermejo and J. Vinaixa, «On the Fluxional Behavior of Monocoordinated Diimines and Azines», J. Am. Chem. Soc. 1987, 109, 5316-5323. C. Lopez, S. Alvarez, M. Aguilo, X. Solans and M. Fontaltaba, «Synthesis and Structure of Chloro(Ligand)Bis(Diphenylglyoximato)Cobalt(Iii) Complexes», Inorg. Chim. Acta 1987, 127, 153-159. 1986 S. Alvarez, J. Novoa and F. Mota, «The Mechanism of Electrical-Conductivity Along Polyhalide Chains», Chem. Phys. Lett. 1986, 132, 531-534. M. Corbella, S. Alvarez and J. Ribas, «Synthesis, Characterization and Study of the Pt-Pt Interaction in Cis-[(Aa)(Bb)FCr-NC-Pt(CN)3] (Aa, Bb = Bidentate Amine)», Inorg. Chim. Acta 1986, 121, 13-17. C. Lopez, S. Alvarez, X. Solans and M. Fontaltaba, «Synthesis and Structure of Chloro(Ligand)Bis(Glyoximato)Cobalt(Iii) Complexes – Structural Evidence of an Electronic Effect on the Structure of the Dimethylpyrazine Ligand», Inorg. Chim. Acta 1986, 121, 71-75. C. Lopez, S. Alvarez, X. Solans and M. Fontaltaba, «Structure – NMR Correlations in Halo(Ligand)Bis(Dioximato)Cobalt(Iii) Complexes», Inorg. Chem. 1986, 25, 2962-2969. C. Lopez, S. Alvarez, X. Solans and M. Fontaltaba, «Structural, NMR and Theoretical-Study of Delocalization in Cobaloximes», Inorg. Chim. Acta 1986, 111, L19-L21. S. Alvarez and R. Hoffmann, «The Mechanism of Generation of Hydrogen from Water with the Aid of Transition-Metal Dithiolenes», An. Quim. Ser. B 1986, 82, 52-56. C. Lopez and S. Alvarez, «Synthesis and Characterization of New Dinuclear and Trinuclear Cyano-Bridged Bis(Dioximato)Cobalt(Iii) Complexes», Transition Metal Chem.1986, 11, 16-19. 1985 Y. Jiang, S. Alvarez and R. Hoffmann, «Binuclear and Polymeric Gold(I) Complexes», Inorg. Chem. 1985, 24, 749-757. S. Alvarez, V. Tabacik and J. Casabo, «Vibrational-Spectra and Normal Coordinate Analysis of 2 Isotopomers of the Thiosulfate Ion», J. Mol. Struct. 1985, 130, 235-243. S. Alvarez, R. Vicente and R. Hoffmann, «Dimerization and Stacking in Transition-Metal Bisdithiolenes and Tetrathiolates», J. Am. Chem. Soc. 1985, 107, 6253-6277. 1984 S. Alvarez, C. Lopez and M. J. Bermejo, «C-N Stretching Force-Constants in Cyano Complexes – General Trends for Polycyano, Mixed-Ligand and Cyano-Bridged Complexes», Trans. Metal Chem. 1984, 9, 123-126. M. J. Bermejo and S. Alvarez, «Binuclear Nickel Cobalt Cyano-Bridged Complexes Showing Long-Range Proton Shielding», Inorg. Chim. Acta 1984, 82, L23-L26. A. Labarta, E. Molins, X. Vinas, J. Tejada, A. Caubet and S. Alvarez, «Electronic-Structure Determination of Iron(Ii) Phthalocyanine Via Magnetic-Susceptibility and Mössbauer Measurements», J. Chem. Phys. 1984, 80, 444-448. S. Alvarez and E. Canadell, «Symmetry Constraints to the Electrical-Conductivity of Partially Oxidized Stacks of Metal Bis(Dioximates)», Solid State Commun. 1984, 50, 141-144. E. Canadell and S. Alvarez, «Theoretical-Study of the Electrical Behavior of One-Dimensional Metallophthalocyanines and Related Metallomacrocyclic Compounds», Inorg. Chem. 1984, 23, 573-579. S. Alvarez, V. Tabacik and J. Casabo, «General Quadratic Force-Field of the Sulfate Ion and the Relationships between Different Force-Fields in Tetrahedral Molecules», Theochem-J. Mol. Struct. 1984, 15, 293-300. 1983 E. Molins, A. Labarta, J. Tejada, A. Caubet and S. Alvarez, «Mössbauer Studies on One-Dimensional Iron Phthalocyanines», Trans. Metal Chem. 1983, 8, 377-380. X. Solans, M. Fontaltaba, M. J. Bermejo and S. Alvarez, «Diamminebis(Dimethylglyoximato)Cobalt(Iii) Tetracyanonickelate(Ii) Hexahydrate, 2C8H20CoN6O4+.C4N4Ni2-.6H2O», Acta Cryst. C, Cryst. Struct. Commun. 1983, 39, 1510-1512. 1982 S. Alvarez, «C-N Stretching Force-Constants in Cyano Complexes», Trans. Metal Chem. 1982, 7, 116-118. S. Alvarez and C. Lopez, «Linkage Isomerism in Cyanoaquobis(Dimethyl-Glyoximato)Cobalt(III)», Inorg. Chim. Acta Lett. 1982, 64, L99-L100. Publications 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2000 to 2005 1995 to 1999 1990 to 1994 1982 to 1989 All Pages

1994 E. Ruiz, S. Alvarez and P. Alemany, «Electronic-Structure and Properties of Hexagonal Wurtzite-Type SiC», Int. J. Quantum Chem. 1994, 52, 365-373. G. Aullon, P. Alemany and S. Alvarez, «Through-Ring Bonding in Edge-Sharing Dimers of Square-Planar Complexes», J. Organomet. Chem. 1994, 478, 75-82. E. Ruiz, S. Alvarez, R. Hoffmann and J. Bernstein, «Crystal Orbital Displacement Analysis of Interactions in the Solid-State – Application to the Study of Host-Guest Interactions in the Hofmann Clathrates», J. Am. Chem. Soc. 1994, 116, 8207-8221. O. Rossell, M. Seco, G. Segales and S. Alvarez, «(PPh4)[Mn3(Co)12(μ3-H)(μ-Hg(Mo(CO)3(η5-C5H5))] – the 1st Example of a Mercury-Containing Planar Triangulated Rhomboidal Metal Cluster», Organometallics 1994, 13, 2205-2212. E. Ruiz, S. Alvarez and P. Alemany, «Electronic-Structure and Properties of AlN», Phys. Rev. B 1994, 49, 7115-7123. 1993 G. Aullon and S. Alvarez, «Pyramidality Effect on Rh(II)-Rh(II) Single Bonds», Inorg. Chem. 1993, 32, 3712-3719. F. Mota, J. J. Novoa, J. Losada, S. Alvarez, R. Hoffmann and J. Silvestre, «Pyramidality and Metal-Metal Multiple Bonding – Structural Correlations and Theoretical-Study», J. Am. Chem. Soc. 1993, 115, 6216-6229. P. Alemany, V. G. Zubkov, S. Alvarez, V. P. Zhukov, V. A. Pereliaev, I. Kontsevaya and A. Tyutyunnik, «Ca0.95Nb3O6 – Crystal and Electronic-Structure», J. Solid State Chem. 1993, 105, 27-35. E. Ruiz and S. Alvarez, «Coordination Modes and Fluxional Behavior of the Trithiopentalene Ligands (Ttp) in [Au(Ttp)Cl] – a Theoretical-Study», New J. Chem. 1993, 17, 147-152. J. M. Gilaberte, C. Lopez, S. Alvarez, M. Fontbardia and X. Solans, «NMR-UV-Structure Relationships in Bis(Dimethylglyoximato)Cobalt(Iii) Complexes», New J. Chem. 1993, 17, 193-200. G. A. Carriedo, N. G. Connelly, S. Alvarez, E. Perezcarreno and S. Garciagranda, «Mixed Valency in Binuclear Cyano-Bridged Manganese Bis(Carbonyl) Complexes and Stereochemical Control of Their Oxidation – a Molecular-Orbital Study», Inorg. Chem. 1993, 32, 272-276. 1992 M. Ferrer, R. Reina, O. Rossell, M. Seco, S. Alvarez, E. Ruiz, M. A. Pellinghelli and A. Tiripicchio, «Unprecedented Trimetallic Cluster with an Inplane μ3-Hydride Ligand – X-Ray Crystal-Structure of [Mo2(CO)8(μ-Dppm)(μ3-H)(μ-AuPPh3)]», Organometallics 1992, 11, 3753-3759. P. Alemany and S. Alvarez, «Bonding and Structure in L4M2(μ-XRn)2 Diamonds of Tetrahedral d10 Ions – Effect of Substituents on the M···M Interaction», Inorg. Chem.1992, 31, 4266-4275. R. Orlando, C. Pisani, E. Ruiz and P. Sautet, «Abinitio Study of the Bare and Hydrated (001) Surface of Tetragonal Zirconia», Surf. Sci. 1992, 275, 482-492. P. Alemany and S. Alvarez, «Electronic-Structure Calculations and X-Ray-Emission Spectra of Some Metal Phosphides», Solid State Commun. 1992, 83, 447-450. P. Alemany and S. Alvarez, «Theoretical-Study of Bonding and Electrical-Conductivity in Compounds with the NbAs2 Structure», Inorg. Chem. 1992, 31, 3007-3010. C. Lopez, S. Alvarez, X. Solans and M. Fontbardia, «The Influence of Equatorial Bulky Substituents on the Properties of Organometallic Bis(Dioximato)Cobalt(Iii) Compounds – Structural Comparison between Trans-[Co(Dpgh)2(R)(L)] Complexes [Dpgh = Diphenylglyoximato–)] and Other B12 Models», Polyhedron 1992, 11, 1637-1646. I. Castro, J. Sletten, J. Faus, M. Julve, Y. Journaux, F. Lloret and S. Alvarez, «Exchange Interaction through a Croconato Bridge – Synthesis, Crystal-Structure, and Magnetic-Properties of (μ-Croconato)Bis[(Bis(2-Pyridylcarbonyl)Amido)Copper(Ii)] Trihydrate», Inorg. Chem. 1992, 31, 1889-1894. S. Alvarez and F. Serratosa, «Symmetry Guidelines for the Design of Convergent Syntheses – on Narcissistic Coupling and La-Coupe-Du-Roi», J. Am. Chem. Soc. 1992, 114, 2623-2630. P. Alemany, S. Alvarez, M. H. Whangbo and M. Evain, «Electronic-Structure, Bonding, and Properties of CuP2«, Inorg. Chem. 1992, 31, 119-124. 1991 C. Lopez, S. Alvarez, M. Fontbardia and X. Solans, «New Organometallic Cobaloximes Containing an Equatorial Diphenylglyoximato(-1) Ligand – Comparison between Their Properties and Those of Other B12-Model Compounds – Crystal-Structure of Trans-[Co(Dpgh)2(CH3)(Pyridine)]», J. Organomet. Chem. 1991, 414, 245-259. S. Alvarez, O. Rossell, M. Seco, J. Valls, M. A. Pellinghelli and A. Tiripicchio, «Square Fe2Au2 and Triangular Fe2Au Clusters – a Reversible Transformation – X-Ray Crystal-Structure of [Fe2Au2(CO)8(μ-dppm)] (dppm = Bis(Diphenylphosphino)Methane)», Organometallics 1991,10, 2309-2314. A. W. E. Chan, R. Hoffmann and S. Alvarez, «Electronic-Structure of a [Tc2(μ-O)3Cp]n Polymer with a Very Short Metal-Metal Bond», Inorg. Chem. 1991, 30, 1086-1093. J. Ribas, A. Garcia, R. Costa, M. Monfort, S. Alvarez, C. Zanchini, X. Solans and M. V. Domenech, «Dinuclear Complexes of Copper(Ii) Derived from (1,3-Propanediylbis(Oxamato))Cuprate(Ii) – Magnetostructural Correlations», Inorg. Chem. 1991, 30, 841-845. 1990 J. Losada, S. Alvarez, J. J. Novoa, F. Mota, R. Hoffmann and J. Silvestre, «The Large Range of Cr-Cr Quadruple Bond Distances – Structural and Theoretical-Analysis», J. Am. Chem. Soc. 1990, 112, 8998-9000. P. Alemany and S. Alvarez, «Magnetic Exchange Interactions in One-Dimensional Cooper(Ii) Compounds», Chem. Mater. 1990, 2, 723-728. S. Alvarez, M. Julve and M. Verdaguer, «Oxalato-Bridged and Related Dinuclear Copper(Ii) Complexes – Theoretical-Analysis of Their Structures and Magnetic Coupling», Inorg. Chem. 1990, 29, 4500-4507. P. Alemany and E. Vilaseca, «Monte-Carlo Study of Lactone Formation Kinetics», J. Mol. Struct. 1990, 239, 193-203. P. Alemany, S. Alvarez and R. Hoffmann, «The Electronic-Structure of Ba7Ga4Sb9, a Compound Seemingly Probing the Limits of the Zintl Concept», Inorg. Chem. 1990, 29, 3070-3073. D. W. Jung, M. H. Whangbo and S. Alvarez, «Importance of the X4-Ring Orbitals for the Semiconducting, Metallic, or Superconducting Properties of Skutterudites MX3 and RM4X12«, Inorg. Chem. 1990, 29, 2252-2255. Publications 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2000 to 2005 1995 to 1999 1990 to 1994 1982 to 1989 All Pages

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