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. 


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 B2021,125, 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 Letters202123, 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.202127,16956-16965. 
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.202127,16440-16447.
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.20212, 4804-4813.
S. Conejeros, B. Guster, P. Alemany, J.-P. Pouget, E. Canadell.  “Polymorphism of Layered NbS3”.  Chem. Mater., 202133, 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. C20219, 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”.  Polyhedron2021, 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. C2021, 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.20211235, 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.202160, 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.202160, 12001-12006.
L. Navarro, F. Rodriguez, J. Cirera.  “Controlling the spin-crossover behavior of the [Cr(indenyl)2] family via ligand functionalization”.  Dalton Trans.202150, 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.202160(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.202123, 4069-4076.
O. Loveday, J. Echeverría.  “Methyl groups as widespread Lewis bases in noncovalent interactions”. Nature Commun.202112, 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.2021117(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.202127, 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.202160(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.202112, 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.20218, 2532-2541.
J. Echeverría. “Cooperative effects between hydrogen bonds and C=O···S interactions in the crystal structures of sulfoxides”.  Cryst. Growth Des.202121, 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.202123, 1976-1983.
J. Echeverría. “Intermolecular interactions between thiocyanato ligands in metal complexes”. Cryst. Growth Des.202121, 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.202127, 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.202160, 570-573.
J. D. Velasquez, J. Echeverría, S. Alvarez.  “Delocalized Bonding in Li2XFrameowrks. Probing the Limits of the Covalent and Ionic Bonding Models”. Inorg. Chem.202160, 345-356.


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.202059, 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.202049, 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.202026, 7847-7860.
D. Aravena, E. Ruiz, “Spin dynamics in single-molecule magnets and molecular qubits”, Dalton Trans.202049,  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. van der Zant, “Single-Molecule Transport of Fullerene-Based Curcuminoids” J. Phys. Chem. C, 2020124, 2698-2704.
R. Silva, R. Santos, M. M. Andrade, I. C. Santos, J. T. Coutinho, L. Pereira, J. C. Waerenborgh, B. Vieira, J. Cirera, E. Ruiz, M. Almeida, D. Belo “[Co/Fe(α-Alkyl-tpdt)2]x−: Alkyl-Substituted Cobalt and Iron Bis-dithiolenethiophenic Complexes”, Inorg. Chem.202059(13), 9261–9269, doi:10.1021/acs.inorgchem.0c01154.
J. Cirera, E. Ruiz, “Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems”, J. Phys. Chem. A2020124(24), 5053–5058, doi:10.1021/acs.jpca.0c0375.
S. Vela, M. Fumanal, J. Cirera, J. Ribas-Ariño, “Thermal spin crossover in Fe (II) and Fe (III). Accurate spin state energetics at the solid state”,  Phys. Chem. Chem. Phys.202022, 4938-4945, doi:10.1039/D0CP00162G.
M. Biswas, E. C. Sañudo, J. Cirera, D. Ray “Coordination control of a semicarbazide Schiff base ligand for spontaneous aggregation of a Ni2Ln2 cubane family: influence of ligand arms and carboxylate bridges on the organization of the magnetic core”, New J. Chem.202044, 4812-4821, doi:10.1039/C9NJ05686F.
S. Alvarez. “The Transition from 5f to 4d Elements from a Structural Point of View”.  CrystEngComm., 202022, 7229-7232. DOI:10.1039/d0ce00029a. HOT Article.
A. Carreras, S. Conejeros, A. Camoń, A. García,N. Casañ-Pastor, P. Alemany, E. Canadell.  “Charge Delocalization, Oxidation States, and Silver Mobility in the Mixed Silver-Copper Oxide AgCuO”.  Inorg. Chem.202058, 7026-7035.
S. Alvarez. «Coordinating Ability of Anions, Solvents and Gases Towards Ions of Alkaline and alkaline-Earth Metals, Transition Metals, and Lanthanides. Chem. Eur. J.202026, 4350-4377. doi: 10.1002/chem.201905453.


S. C. D. Kennington, A. J. Taylor, P. Romea, F. Urpí, G. Aullón, M.Font-Bardia, L. Ferré,J. Rodrigalvarez.  «Direct and Asymmetric Nickel(II)-Catalyzed Construction of Carbon-Carbon Bonds from N‐Acyl Thiazinanethiones», Org. Lett.201921, 305-309.



A. C. Aragonès, D. Aravena, F. J. Valverde-Muñoz, J. A. Real, F. Sanz, I. Díez-Pérez and E. Ruiz. «Metal-Controlled Magnetoresistance at Room Temperature in Single-Molecule Devices». J. Am. Chem. Soc.2017139, 5768-5778.
G. Brunet, D. A. Safin, J. Jover, E. Ruiz and M. Murugesu. «Single-molecule magnetism arising from cobalt(ii) nodes of a crystalline sponge». J. Mater. Chem. C20175, 835-841.
K. Muñoz-Becerra, D. Aravena, E. Ruiz, E. Spodine, N. Soto-Donoso, V. Paredes-García and D. Venegas-Yazigi. «Models to predict the magnetic properties of single- and multiple-bridged phosphate CuII systems: a theoretical DFT insight». Inorg. Chem. Front.20174, in press.Doi: 10.1039/C6QI00394J.
M. Vega, J. Llanos, P. Alemany, I. R. Martín. «Structural properties, Judd – Ofelt calculations, and near infrared to visible photon up-conversion in Er3+/Yb3+/doped BaTiO3 phosphors under excitation at 1500 nm».  RSC Adv.20177, 10529-10538.
P. Alam, S. Dash, C. Climent, G. Kaur, A. R. Choudhury, D. Casanova, P. Alemany, R. Choudhury and I. R. Laskar. «Aggregation Induced Emission. Active Iridium(III) Complexes with Applications in Mitochondrial Staining». RSC Adv., 20177, 5642-5648.
P. Alemany, D. Casanova, S. Alvarez, C. Dryzun and D. Avnir.  «Continuous Symmetry Measures: A New Tool in Quantum Chemistry».  Rev. Comput. Chem.201730, 289-352.
G. Aullón, P. Romea and F. Urpí. «Substrate-Controlled Aldol Reactions from Chiral α-Hydroxy Ketones». Synth. 201749, 484-503. Doi: 10.1055/s-0036-1588888. 
J. Echeverría. «Abundance and Strength of M–H···H–C (M = Al, Ga, In) Dihydrogen Bonds». Cryst. Growth Des. 2017, in press. Doi: 10.1021/acs.cgd.7b00069.
S. Purkait, G. Aullón, E. Zangrando and P. Chakraborty. «Group 12 metal complexes of (2-piperazine-1-ylethyl)-pyridin-2-yl-methylene-amine: rareparticipation of terminal piperazine N in coordination leads to structural diversity» Dalton Trans.201746, 2184-2195. Doi: 10.1039/c6dt04578b.
A. Gómez-Palomino, M. Pellicena, K. Krämer, P. Romea, F. Urpí, G. Aullón and J. M. Padrón. «Total synthesis of (+)-herboxidiene/GEX 1A», Org. Biomol. Chem.201715, 1842-1862. Doi: 10.1039/c7ob00072c.
J. Echeverría, G. Aullón and S. Alvarez.  «Dihydrogen Interactions in Group 13 Compounds».  Dalton Trans., 201746, 2844-2854. Doi: 10.1039/c6dt02854c. Open access.
N. Curado, M. Carrasco, J. Campos, C. Maya, R. Peloso, A. Rodríguez, E. Ruiz, S. Alvarez and E. Carmona. «An Unsaturated Four-Coordinate Dimethyl Dimolybdenum Complex with a Molybdenum-Molybdenum Quadruple Bond». Chem. Eur. J.201723, 194-205. Doi: 10.1002/chem.201604618.


K. Medjanik, A. Chernenkaya, X. Kozina, S. A. Nepijko, G. Öhrwall, P. Foury-Leylekian, P. Alemany, G. Schönhense, E. Canadell and J.-P. Pouget «Near-Edge X_ray Absorption Fine Structure Investigation of the Quasi-One-Dimensional Organic Conductor (TMTSF)2PF6«. J. Phys. Chem. A2016120, 8574–8583.
C. Climent, A. Carreras, P. Alemany and D. Casanova. «A push-pull organic dye with a quinoidal thiophene linker: photophysical properties and solvent effects». Chem. Phys. Lett., 2016, 663, 45-50.
P. Alam, C. Climent, G. Kaur, D. Casanova, A. R. Choudhury, A. Gupta, P. Alemany and I. R. Laskar. «Exploring the Origin of ‘Aggregation Induced Emission’ Activity and ‘Crystallization Induced Emission’ in Organometallic Iridium(III) Cationic Complexes: Influence of Counterions». Cryst. Growth Des.201616, 5738-5752.
P. Alemany, E. Canadell and J.-P. Pouget. «First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions». Europhys. Lett.2016113, 27006.
D.G. Branzea, F. Pop, P. Auban-Senzier, R. Clérac, P. Alemany, E. Canadell and N. Avarvari. «Localization versus Delocalization in Chiral Single Component Conductors of Gold Bis(dithiolene) Complexes». J. Am. Chem. Soc.2016138, 6838-6851.
J. Vallejos, I. Brito, A. Cárdenas, M. Bolte, S, Conejeros, P. Alemany and J. Llanos. «Self-Assembly of Discrete Metallocycles versus Coordination Polymers Based on Cu(I) and Ag(I) Ions and Flexible Ligands: Structural Diversification and Luminescent Properties». Polymers, 20168, 46.
J. J. Baldoví, Y. Duan, R. Morales, A. Gaita-Arino, E. Ruiz and E. Coronado. «Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models». Chem. Eur. J.201622, 13532-13539.
J. Cirera, Y. Jiang, L. Qin, Y.-Z. Zheng, G. Li, G. Wu and E. Ruiz. «Ferromagnetism in polynuclear systems based on non-linear [MnII2MnIII] building blocks». Inorg. Chem. Front.20163, 1272-1279.
M. Fondo, J. Doejo, A. M. García-Deibe, J. Sanmartín-Matalobos, R. Vicente, M. S. El-Fallah, M. Amoza and E. Ruiz. «Predetermined Ferromagnetic Coupling via Strict Control of M-O-M Angles». Inorg. Chem.201655, 11707-11715.
N. Gallego-Planas, A. Martín-Rodríguez and E. Ruiz. «Magnetic and transport properties of Fe-4 single-molecule magnets: a theoretical insight». Dalton Trans.201645, 18867-18875. 
J. R. Jiménez, I. F. Díaz-Ortega, E. Ruiz, D. Aravena, S. J. A. Pope, E. Colacio and J. M. Herrera. «Lanthanide Tetrazolate Complexes Combining Single-Molecule Magnet and Luminescence Properties: The Effect of the Replacement of Tetrazolate N-3 by -Diketonate Ligands on the Anisotropy Energy Barrier». Chem. Eur. J.201622, 14548-14559.
T. J. Woods, M. F. Ballesteros-Rivas, S. Gómez-Coca, E. Ruiz and K. R. Dunbar. «Relaxation Dynamics of Identical Trigonal Bipyramidal Cobalt Molecules with Different Local Symmetries and Packing Arrangements: Magnetostructural Correlations and ab inito Calculations». J. Am. Chem. Soc.2016138, 16407-16416.  
J. Gómez, N. Leiva, R. Arancibia, J. Oyarzo,
 G. E. Buono-Core, A. H. Klahn, V. Artigas, M. Fuentealba, R. Bosque, G. Aullón, C. López, M.Font-Bardía and T. Calvet.  «Synthesis, characterization, crystal structures and computational studies on novel cyrhetrenyl hydrazones». J. Organomet. Chem., 2016, 819 129-137.  Doi: 10.1016/j.jorganchem.2016.06.026.
A. Mondragón, P. R. Martínez-Alanis, G. Aullón, S. Hernández-Ortega, E. Robles-Marín, M. Flores-Alamo, V. M. Ugalde-Saldívar and I. Castillo.  «Redox flexibility of iron complexes supported by sulfur-based tris(o-methylenethiophenolato)amine relative to its tripodal oxygen-based congener». Dalton Trans.201645, 9996-10006.  Doi: 10.1039/c6dt00814c.
P. Seth, A. Figuerola, J. Jover, E. Ruiz and A. Ghosh. «Antiferro- to ferromagnetic crossover in diphenoxido bridged NiII2MnII complexes derived from N2O2 donor Schiff base ligands.» Polyhedron 2016117, 57-63.
L. Piñeiro-López, N. Ortega-Villar, M. C. Muñoz, G. Molnár, J. Cirera, R. Moreno-Esparza, V. M. Ugalde-Saldívar, A. Bousseksou, E. Ruiz and J. A. Real. «Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex.» Chem. Eur. J. 201622, 12741-12751. Doi: 10.1002/chem.201601172.
A. Martín-Rodríguez, D. Aravena and E. Ruiz. «DFT approaches to transport calculations in magnetic single-molecule devices.» Theor. Chem. Acc.2016135, 1-10.
M. Ferrer, D. Gómez-Bautista, A.  Gutiérrez, G. Orduña-Marco, L. A. Oro, J. J. Pérez-Torrente, O. Rossell and E. Ruiz. «Pyridinethiolate Titanocene Metalloligands and their Self-Assembly Reactions to Yield Early-Late Metallamacrocycles.» Organometallics201635, 336-345.
MDing, G. E. Cutsail III, D. Aravena, D.; M. Amoza, M. Rouzieres, P. Dechambenoit, Y. Losovyj, M. Pink, E. Ruiz, R. Clérac and J. M. Smith. «A low spin manganese(iv) nitride single molecule magnet.» Chem. Sci. 20167, 6132-6140. Doi: 10.1039/C6SC01469K
R. Díaz-Torres, M. Menelaou, O. Roubeau, A. Sorrenti, G. Brandáriz-de-Pedro, E. C. Sañudo, S. J. Teat, J. Fraxedas, E. Ruiz and N. Aliaga-Alcalde. «Multiscale study of mononuclear Co-II SMMs based on curcuminoid ligands.» Chem. Sci. 20167, 2793-2803.
E. Burzuri, J. O. Island, R. Díaz-Torres, A. Fursina, A. González-Campo, O. Roubeau, S. J. Teat, N. Aliaga-Alcalde, E. Ruiz and H. S. J. van der Zant. «Sequential Electron Transport and Vibrational Excitations in an Organic Molecule Coupled to Few-Layer Graphene Electrodes.» ACS Nano, 201610, 2521-2527.
D. Aravena, D. Venegas-Yazigi and E. Ruiz. «Single-Molecule Magnet Properties of Transition-Metal Ions Encapsulated in Lacunary Polyoxometalates: A Theoretical Study.» Inorg. Chem. 201655, 6405-6413.
D. Aravena, D. Venegas-Yazigi and E. Ruiz. «Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex.» Sci. Rep. 20166, 23847.
A. C. Aragonés, D. Aravena, J. I. Cerdá, Z. Acis-Castillo, H. Li, J. A. Real, F. Sanz, J. Hihath, E. Ruiz and I. Diez-Pérez.  «Large Conductance Switching in a Single-Molecule Device through Room Temperature Spin-Dependent Transport.» Nano Lett. 201616, 218-226.
J. Cirera and E. Ruiz. «Theoretical Modeling of the Ligand-Tuning Effect over the Transition Temperature in Four-coordinated Fe(II) Molecules».  Inorg. Chem.201655, 1657-1663.
R. Hoffmann, S. Alvarez, C. Mealli, A. Falceto, T. J. Cahill, T. Zeng and G. Manca.  «From Widely Accepted Concepts in Coordination Chemistry to Inverted Ligand Fields».  Chem. Rev.2016116, 8173-8192. Doi: 10.1021/acs.chemrev.6b00251.
I. Sanchez-Lombardo, B. Baruah, S. Alvarez, K. R. Werst, N. A. Segaline, N. E. Levinger and D. C. Crans.  «Size and shape trump charge in interactions of oxovanadates with self-assembled interraces: application of continuous shape measure analysis to the decavanadate anion». New J. Chem., 201640, 962-975. Doi: 10.1039/c5nj01788b.
A. Falceto and S. Alvarez.  «Comparison of the Cr-Cr quadruple and quintuple bonding mechanisms». The Chemical Bond II, 100 Years Old and Getting Stronger: Struct. Bond.2016170, 249-264. Doi: 10.1007/430_2015_191.


P. Alemany, J.-P. Pouget and E. Canadell. «Structural and electronic control of the metal to insulator transition and local orderings in the θ-(BEDT-TTF)2X organic conductors». J. Phys. Condens. Matter201527, 465702 (17 pp).
D. H. Galván, R. Núñez-González, R. Rangel, P. Alemany and A. Posada-Amarillas. «Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3«. Adv. Cond. Matter Phys. 2015, 120294.
P. Alemany and E. Canadell. «Links between the crystal and electronic structure in the new family of unconventional superconductors A2Cr3As3 (A = K, Rb, Cs)». Inorg. Chem.201554, 8029-8034.
K. Medjanik, A. Chernenkaya, S. A. Nepijko, G. Öhrwall, P. Foury-Leylekian, P. Alemany, E. Canadell, G. Schönhense and J.-P. Pouget. «Donor-anion interactions at the charge localization and charge ordering transitions of (TMTTF)2AsF6 probed by NEXAFS». Phys. Chem. Chem. Phys.201517, 19202-19214.
S. Conejeros, P. Alemany, M. Llunell, I. de P. R. Moreira, V. Sánchez and J. Llanos. «Electronic structure and magnetic properties of CuFeS2«. Inorg. Chem., 201554, 4840-4849.
W. Kaddour, P. Auban-Senzier, H. Raffy, M. Monteverde, J.-P. Pouget, C. R. Pasquier, P. Alemany, E. Canadell and L. Valade. «Metal-charge density wave coexistence in TTF[Ni(dmit)2]2«. Physica B2015460, 147-150.
P. Alemany, E. Canadell, Y. Geng, J. Hauser, P. Macchi, K. Krämer, S. Decurtins and S.-X. Liu. «Exploring the Electronic Structure of an Organic Semiconductor Based on a Compactly Fused Electron Donor-Acceptor Molecule». ChemPhysChem, 201516, 1361-1365.
L. Escriche-Tur, J. Jover, M. Font-Bardia, G. Aullón and M. Corbella, «Magnetic Behavior of Heterometallic Wheels Having a [MnIV6M2O9]10+Core with M = Ca2+and Sr2+«. Inorg. Chem., 201554, 11596-11605.  Doi: 10.1021/acs.inorgchem.5b02131.
S. Gómez-Coca and E. Ruiz. «Magnetic Behaviour of Transition Metal Complexes with Functionalized Chiral and C60-Filled Nanotubes as Bridging Ligands: A Theoretical Study». Magnetochem.20151, 62-71.
S. Alvarez, «Distortion Pathways of Transition Metal Coordination Polyhedra Induced by Chelating Topology».  Chem. Rev.2015115, 13447-13483.  Doi: 10.1021/acs.chemrev.5b00537. Open access.
A. Falceto, K. H. Theopold and S. Alvarez, «Cr-Cr Quintuple Bonding: Ligand Topology and Interplay Between Metal-Metal and Metal-Ligand Bonding».  Inorg. Chem.201554, 10966-10977.  Doi: 10.1021/acs.inorgchem.5b02059, open access.
S. Alvarez, «What do we mean when we talk about bonds».  Chem. World, 201512, 36-37.
W. Mahy, P. Plucinski, J. Jover and C. G. Frost, «Ruthenium-catalyzed O- to S-alkyl migration: A pseudoreversible Barton-McCombie pathway».  Angew. Chem. Int. Ed., 201554, 10944-10948.  Doi: 10.1002/anie.201505280.
L.-F. Wang, J.-Z. Qiu, J.-L. Liu, Y.-C. Chen, J.-H. Jia, J. Jover, E. Ruiz and M.-L. Tong, «Modulation of single-molecule magnet behaviour via photochemical 2+2 cycloaddition».  Chem. Commun.201551, 15358-15361.
I. Oyarzábal, J. Ruiz, E. Ruiz, D. Aravena, J. M. Seco and E. Colacio, «Increasing the effective energy barrier promoted by the change of a counteranion in a Zn-Dy-Zn SMM: slow relaxation via the second excited state».  Chem. Commun.201551, 12353-12356.
L. Maxwell, S. Gómez-Coca, T. Weyhermueller, D. Panyella and E. Ruiz, «A trinuclear CuII complex with functionalized s-heptazine N-ligands: molecular chemistry from a g-C3N4 fragment».  Dalton Trans.201544, 15761-15763.
F. A. Mautner, C. Berger, M. Scherzer, R. C. Fischer, L. Maxwell, E. Ruiz and R. Vicente, «Different topologies in three manganese-μ-azido 1D compounds: magnetic behavior and DFT-quantum Monte Carlo calculations».  Dalton Trans.201544, 18632-18642.
A. K. Jassal, N. Aliaga-Alcalde, M. Corbella, D. Aravena, E. Ruiz and G. Hundal, «Neodymium 1D systems: targeting new sources for field-induced slow magnetization relaxation».  Dalton Trans.201544, 15774-15778.
J. Cirera and E. Ruiz, «Theoretical modeling of two-step spin-crossover transitions in FeII dinuclear systems».  J. Mater. Chem. C, 20153, 7954-7961.
J. Adhikary, P. Kundu, S. Dasgupta, S. Mukherjee, S. Chattopadhyay, G. Aullón, D. Das, «Nickel(II) Complexes having Different Configurations controlled by N,N,O-donor Schiff-base Ligands in Presence of Isothiocyanate as Co-ligand: Synthesis, Structures, Comparative Biological Activity and DFT Study». Polyhedron 2015101, 93-102,  Doi: 10.1016/j.poly.2015.07.055
J. E. Expósito, M. Alvarez-Paino, G. Aullón, J. A. Miguel and P. Espinet, «Higher Fluorescence in Platinum(IV) Orthometallated Complexes of Perylene Imine Compared with their Platinum(II) or Palladium(II) Analogues». Dalton Trans.201544, 16164-16176.  Doi: 10.1039/c5dt02572a.
G. Aullón, M. Crespo, M. Font-Bardía, J. Jover, M. Martínez and J. Pike, «A Combined Kinetico-mechanistic and Computational Study on the Competitive Formation of Seven- versus Five-membered Platinacycles; the Relevance of Spectator Halide Ligands». Dalton Trans.201544 17968-17979.  Doi: 10.1039/c5dt02657a.
C. Fliedel, V. Rosa, A. Falceto, P. Rosa, S. Alvarez and P. Braunstein, «Substituent Effects in N-(thioether)-Functionalized Bis(Diphenylphosphino)amine-type Ligands on the Coordination Sphere of Iron(II) Complexes: Structures, Magnetism and Bonding».  Inorg. Chem.201554, 6547-6559.  Doi: 10.1021/acs.inorgchem.5b00834.
J. Fernández-Valparís and S. Alvarez. «Design of a Structural Database for Homoleptic Transition Metal Complexes». Struct. Chem.201526, 1715-1723.  Doi:10.1007/s11224-015-0651-3.
G. Aullón and B. Peigné.  «Structural Analysis of the Coordination of Dinitrogen to Transition Metal Complexes”.  Acta Cryst., Sect B201571, 369-386. Doi: 10.1107/S2052520615006083.
C. M. Alvarez, G. Aullón, H. Barbero, L. A. García-Escudero, C. Martínez-Pérez, J. M. Martín-Alvarez and D. Miguel.  «Assembling Nonplanar Polyaromatic Units by Click Chemistry. Study of Multicorannulene Systems as Host for Fullerenes”.  Org. Lett.2015, 17, 2578-2581.  Doi: 10.1021/acs.orglett.5b01161.
A. Mondragón, M. Flores-Alamo, P. R. Martínez-Alanis, G. Aullón, V. M. Ugalde-Saldívar and I. Castillo.  «Electrocatalytic Proton Reduction by Dimeric Nickel Complex of a Sterically Demanding Pincer-type NS2 Aminobis(thiophenolate) Ligand”.  Inorg. Chem.2015, 54, 619−627.
 N. Bridonneau, J. Long, J.-L. Cantin, J. von Bardeleben, S. Pillet, E.-E. Bendeif, D. Aravena, E. Ruiz, V. Marvaud. «First evidence of light- induced spin transition in molybdenum(IV)». Chem. Commun.201551, 8229-8232.
S. Gómez-Coca, D. Aravena, R. Morales, E. Ruiz. «Large magnetic anisotropy in mononuclear metal complexes». Coord. Chem. Rev.2015289-290, 379-392.
S. Das, K. S. Bejoymohandas, A. Dey, S. Biswas, M. L. P. Reddy, R. Morales, E. Ruiz, S. Titos-Padilla, E. Colacio, V. Chandrasekhar.  «Amending the Anisotropy Barrier and Luminescence Behavior of Heterometallic Trinuclear Linear [MII– LnIII– MII] (LnIII = Gd, Tb, Dy; MII = Mg /Zn) Complexes by Change from Divalent Paramagnetic to Diamagnetic Metal Ions».  Chem. Eur. J., 201521, 6449-6464.
M. Lupu, A. Zaulet, F. Teixidor, E. Ruiz and C. Viñas. «Negatively Charged Metallacarborane Redox Couples with Both Members Stable to Air». Chem. Eur. J. 201521, 6888-6897.
S. Canton, X. Zhang, L. Lawson Daku, Y. Liu, J. Zhang and S. Alvarez.  «Mapping the Ultrafast Changes of Continuous Shape Measures in Photoexcited Spin Crossover Complexes without Long-Range Order».  J. Phys. Chem. C.  2015119, 3322-3330.  Doi:10.1021/jp5117189.
S. Shaik and S. Alvarez.  Reply to «Entropic factors also contribute to the high melting points of polyhedral alkanes».  Nature Chem.20157, 87-90.
I. Sánchez-Lombardo, S. Alvarez, C. C. McLauchlan and D. C. Crans.  «Evaluating Transition State Structures of vanadium-phosphatase protein complexes using shape analysis».  J. Inorg. Biochem.2015147, 153-164. Doi:10.1016/j.jinorgbio.2015.04.005.
M. Carrasco, I. Mendoza, E. Alvarez, C. Maya, R. Peloso, A. Rodríguez, A. Falceto, S. Alvarez and E. Carmona.  «Experimental and Computational Studies of the Molybdenum-Flanking Arene Interaction in Quadruply Bonded Dimolybdenum Complexes with Terphenyl Ligands».  Chem. Eur. J.201521, 410-421. Doi: 10.1002/chem.201404057
L. J. K. Cook, R. Mohammed, G. Sherborne, S. Alvarez and M. Halcrow, “Spin-state Behaviour of Iron(II)Dipyrazolylpyridine Complexes. New Insights from Crystallographic and Solution Measurements». Coord. Chem. Rev.2015289-290, 2-12. Doi: 10.1016/j.ccr.2014.08.006.


S. Conejeros, I. de P. R. Moreira, P. Alemany and E. Canadell. «Nature of Holes, Oxidation States and Hypervalency in Covellite (CuS)». Inorg. Chem.201453, 12402-12406.
W. Kaddour, H. Raffy, M. Monteverde, P. Auban-Senzier, J.-P. Pouget, C. R. Pasquier, P. Alemany, E. Canadell and L. Valade. «Charge density wave – metal coexistence in the quasi-one dimensional organic conductor TTF[Ni(dmit)2]2«. Phys. Rev. B201490, 205132.
P. Alam, G. Singh, C. Climent, S. Pasha, D. Casanova, P. Alemany, A. R. Choudhury and I. R. Laskar. «New Aggregation Induced Emission (AIE) Active Cyclometalated Iridium(III) Based Phosphorescent Sensors: High Sensitivity for Mercury(II) Ions». Dalton Trans.201443, 16431-16440.
C. Climent, P. Alemany, D. Lee, J. Kim and D. Casanova. «Optical properties of 4-bromobenzaldehyde derivatives in chloroform solution». J. Phys. Chem. A2014118, 6914-6921
P. Alemany, A. D’Aléo, M. Giorgi, E. Canadell and F. Fages. «C-H···BF2O2 interactions in crystals: a case for boron hydrogen bonding?».Cryst. Growth Des., 201414, 3700-3703.
P. Alam, P. Das, C. Climent, K. Karanam, D. Casanova, A. R. Choudhury, P. Alemany, N. R. Jana and I. R. Laskar. «Facile Tuning of the Aggregation Induced Emission Wavelength in a Common Framework of a Cyclometalated Iridium(III) Complex: Micellar Encapsulated Probe in Cellular Imaging». J. Mater. Chem. C20142, 5615-5628.
P. Alemany, J. P. Pouget and E. Canadell. «Electronic structure and anion ordering in (TMTSF)2ClO4 and (TMTSF)2NO3: a first principles study». Phys. Rev. B201489, 155124.
V. Laukhin, A. Audouard, D. Vignolles, L. Drigo, P. Alemany and E. Canadell. «Fermi surface and effect of high magnetic fields on the metal semimetal Peierls-like transition of (TSeT)2Cl». Low Temp. Phys.2014, 307-310.
A. Lorbach, E. Maverick, A. Carreras, P. Alemany, G. Wu, M. A. Garcia-Garibay and G. C. Bazan. “A Fullerene-Carbene Adduct as a Crystalline Molecular Rotor: Remarkable Behavior of a Spherically-Shaped Rotator” Phys. Chem. Chem. Phys.201416, 12980-12986.
J. Jover and N. Fey. “The computational road to better catalysts”. Chem. Asian J.20149, 1714-1723.
P. Seth, A. Figuerola, J. Jover, E. Ruiz and A. Ghosh.  «Ferro- to antiferromagnetic crossover angle in diphenoxido- and carboxylato-bridged trinuclear Ni(II)2-Mn(II) complexes: Experimental observations and theoretical rationalization.»  Inorg. Chem.201453, 9296-9305.
I. Oyarzábal, J. Ruiz, J. M. Seco, M. Evangelisti, A. Camon, E. Ruiz, D. Aravena and E. Colacio.  «Rational electrostatic design of easy-axis magnetic anisotropy in a Zn(II)-Dy(III)-Zn(II) single-molecule magnet with a high energy barrier.»  Chem. Eur. J.201420, 14262-1429.
F. Julia, G. Aullón, D. Bautista and P. González-Herrero.  «Exploring excited-state tunability in luminescent tris-cyclometalated platinum(IV) complexes: Synthesis of heteroleptic derivatives and computational calculations.»  Chem. Eur. J., 201420, 17346-17359.
D. Aravena, Z. A. Castillo, M. C. Muñoz, A. B. Gaspar, K. Yoneda, R. Ohtani, A. Mishima, S. Kitagawa, M. Ohba, J. A. Real and E. Ruiz.  «Guest modulation of spin-crossover transition temperature in a porous iron(ii) metal-organic framework: Experimental and periodic DFT studies».  Chem. Eur. J.201420, 12864-12873.
J. Jover. “Computational insights into nucleophilic copper-catalyzed trifluoromethylation of aryl halides”. ACS Catal. 20144, 4389-4397.
S. Alvarez, B. Menjón, A. Falceto, D. Casanova and P. Alemany.  «Stereochemistry of Complexes with Double and Triple Metal-Ligand Bonds: A Continuous Shape Measures Analysis».  Inorg. Chem.  201453, 12151-12163. Doi: 10.1021/ic5021077.
A. Falceto, E. Carmona and S. Alvarez.  «Electronic and Structural Effects of Low Hapticity Coordination of Arene Rings to Transition Metals».  Organometallics 201433, 6660-6668. Doi: 10.1021/om5009583.
A. Falceto, D. Casanova and S. Alvarez.  «Distortions of π-coordinated Arenes with Anionic Character».  Chem. Eur. J.201420, 14674-14689.Doi: 10.1002/chem.201403889.
C. Fliedel, V. Rosa, C. I. M. Santos, P. J. Gonzalez, R. M. Almeida, C. S. B. Gomes, P. T. Gomes, M. A. N. D. A. Lemos, G. Aullón, R. Welter and T. Avilés, “Synthesis, Structural Characterisation, and Density Functional Theory Studies of Ar-BIAN Cu(II) Complexes: Application in the Reverse Atom-Transfer Radical Polymerisation of Styrene” Dalton Trans.201443, 13041-13054.
S. Lentijo, J. E. Expósito, G. Aullón, J. A. Miguel, P. Espinet, “Highly Fluorescent Complexes with 3-isocyanoperylene and N-(2,5-di-tert-butylphenyl)-9-isocyanoperylene-3,4-dicarboximide” Dalton Trans.201443, 10885-10897.
A. G. Algarra, G. Aullón,P. V. Bernhardt, M. Martínez, “Computational Insights on the Chemistry of Cu(II) with a Mixed-donor N3S3 Macrobicyclic Ligand” Inorg. Chem.201453, 512-521.
M. M. Hanninen,A. J. Mota, D. Aravena, E. Ruiz, R. Sillanpaa, A. Camon, M. Evangelisti, E. Colacio. Two C3-Symmetric Dy3(III) Complexes with Triple Di-μ-methoxo-μ-phenoxo Bridges, Magnetic Ground State, and Single-Molecule Magnetic Behavior. Chem. Eur. J.201420, 8410-8420.
S. Gómez-Coca, A. Urtizberea, E. Cremades, P. J. Alonso, A. Camon, E. Ruiz, F. Luis. «Origin of slow magnetic relaxation in Kramers ions with non-uniaxial anisotropy». Nature Commun.20145, 4300.  Doi:10.1038/ncomms5300.
J. Vogt, S. Alvarez. «On the Van der Waals Radii of the Noble Gases».  Inorg. Chem.201453, 9260-9266.  Doi 10.1021/ic501364h; corrections: Doi 10.1021/ic502140y.
S. Alvarez, B. Menjón.  «Modulation of the Coordination Sphere of f-Element Complexes by Fluorocarbons», highlight, Angew. Chem. Int. Ed.201453, 2810-2811.  Doi 10.1002/anie.201310916.
J. Ponce, C. R. Arroyo, S. Tatay, R. Frisenda, P. Gaviña, D. Aravena, E. Ruiz, H. J. van der Zant, E. Coronado, «Effect of Metal Complexation on the Conductance of Single-Molecular Wires Measured at Room Temperature», J. Am. Chem. Soc. 2014136, 8314-8322.
A. M. Ako, Y. Lan, O. Hampe, E. Cremades, E. Ruiz, C. E. Anson, A. K. Powell, «All-round robustness of the Mn19 coordination cluster system: experimental validation of a theoretical prediction», Chem. Commun201450, 5847.
M. Carrasco, N. Curado, E. Álvarez, C. Maya, R. Peloso, M. L. Poveda, A. Rodriguez, E. Ruiz, S. Alvarez, E. Carmona, «Experimental and Theoretical Studies on Arene-Bridged Metal-Metal-Bonded Dimolybdenum Complexes», Chem. Eur. J. 201420, 6092-6102.
S. Gómez-Coca, E. Cremades, N. Aliaga-Alcalde, E. Ruiz, “Huge Magnetic Anisotropy in a Trigonal-Pyramidal Nickel(II) Complex”, Inorg. Chem201453, 676-678.
F. Di Salvo, M. Y. Tsang, F. Teixidor, C. Viñas, J. G. Planas, J. Crassous, N. Vanthuyne, N. Aliaga-Alcalde, E. Ruiz, G. Coquerel, S. Clevers, V. Dupray, D. Choquesillo-Lazarte, M. E. Light, M. B. Hursthouse, «A Racemic and Enantiopure Unsymmetric Diiron(III) Complex with a Chiral o-Carborane-Based Pyridylalcohol Ligand: Combined Chiroptical, Magnetic, and Nonlinear Optical Properties», Chem. Eur. J. 201420, 1081-1090.
Z. Yan, Z.-P. Ni, F.-S. Guo, J.-Y. Li, Y.-C. Chen, J.-L. Liu, W.-Q. Lin, D. Aravena, E. Ruiz, M.-L. Tong. «Spin-Crossover Behavior in Two New Supramolecular Isomers», Inorg. Chem201453, 201-208.
E. Ruiz. «Charge transport properties of spin crossover systems», Phys.Chem.Chem.Phys. 201416, 14.


A. Rodriguez-Fortea, M. Llunell, P. Alemany and E. Canadell. «Factors affecting the magnetic coupling in Sr2V3O9 type oxides: As for V substitution in the VO4tetrahedra and nature of the cation». Dalton Trans.201342, 15555-15558.
P. Alemany, E. Canadell.  «Electronic Conductivity of Solids», in J. Reedijk, K, Poeppelmeier, eds., Comprehensive Inorganic Chemistry II, vol. 9, p 1007-1034; Elsevier: Amsterdam, 2013.  ISBN 9780080977744. Doi: 10.1016/B978-0-08-097774-4.00946-3.
P. Alam, I. R. Laskar, C. Climent, D. Casanova, P. Alemany, M. Karanam, A. R. Choudhury, J. R. Butcher.  «Microwave-assisted facile and expeditive syntheses of phosphorescent cyclometallated iridium(II) complexes».  Polyhedron201353, 286-294.
P. Alemany.  «Analyzing the Electronic Structure of Molecules Using Continuous Symmetry Measures».  Int. J. Quantum Chem.2013113, 1814-1820.
E. Ruiz.  «Exchange Coupling in Di- and Polynuclear Complexes», in J. Reedijk, K, Poeppelmeier, eds., Comprehensive Inorganic Chemistry II, vol. 9, p 501-549; Elsevier: Amsterdam, 2013.  ISBN 9780080977744. Doi: 10.1016/B978-0-08-097774-4.00922-0.
S. Lentijo, G. Aullón, J. A. Miguel, P. Espinet.  «Highly fluorescent complexes with gold, palladium or platinum linked to perylene through a tetrafluorophenyl group».  Dalton Trans.201342, 6353-6365.  Doi: 10.1039/c3dt32843k.
P. R. Martínez-Alanís, B. N. Sánchez-Eguía, V. M. Ugalde-Saldívar, I. Regla, P. Demare, G. Aullón, I. Castillo.  «Copper Versus Thioether-Centered Oxidation: Mechanistic Insight into the Non-Innocent Redox Behavior of Tripodal Benzimidazolylaminothioether Ligands».  Chem. Eur. J.201319, 6067-6079.  Doi: 10.1002/chem.201203498.
J.-L. Liu, W.-Q. Lin, Y.-C. Chen, S. Gómez-Coca, D. Aravena, E. Ruiz, J.-D. Leng, M.-L. Tong, «CuII–GdIII Cryogenic Magnetic Refrigerants and Cu8Dy9 Single-Molecule Magnet Generated by In Situ Reactions of Picolinaldehyde and Acetylpyridine: Experimental and Theoretical Study», Chem. Eur. J. 201319, 17567-17577.
D. Aravena, E. Ruiz. «Shedding Light on the Single-Molecule Magnet Behavior of Mononuclear DyIII Complexes», Inorg. Chem201352, 13770-13778.
S. Zartilas, C. Papatriantafyllopoulou, T. C. Stamatatos, V. Nastopoulos, E. Cremades, E. Ruiz, G. Christou, C. Lampropoulos, A. J. Tasiopoulos. «A MnII6MnIII6 Single-Strand Molecular Wheel with a Reuleaux Triangular Topology: Synthesis, Structure, Magnetism, and DFT Studies», Inorg. Chem201352, 12070-12079.
Z. Arcís-Castillo, F. J. Muñoz-Lara, M. C. Muñoz, D. Aravena, A. B. Gaspar, J. F. Sánchez-Royo, E. Ruiz, M. Ohba, R. Matsuda, S. Kitagawa, J. A. Real. «Reversible Chemisorption of Sulfur Dioxide in a Spin Crossover Porous Coordination Polymer», Inorg. Chem201352, 12777-12783.
J.-D. Leng, J.-L. Liu, W.-Q. Lin, S. Gómez-Coca, D. Aravena, E. Ruiz, M.-L. Tong. «Unprecedented ferromagnetic dipolar interaction in a dinuclear holmium(III) complex: a combined experimental and theoretical study», Chem. Commun201349, 9341.
S. Gómez-Coca, E. Ruiz. «A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn7)2 complex — An entangled qubit pair candidate», Can. J. Chem201391, 866-871.
E. Colacio, J. Ruiz, E. Ruiz, E. Cremades, J. Krzystek, S. Carretta, J. Cano, T. Guidi, W. Wernsdorfer, E. K. Brechin. «Slow Magnetic Relaxation in a Co(II)-Y(III) Single-Ion Magnet with Positive Zero-Field Splitting», Angew. Chem. Int. Ed201352, 9130-9134.
A. Jana, N. Aliaga-Alcalde, E. Ruiz, S. Mohanta. «Structures, magnetochemistry, Spectroscopy, Theorical Study, and Catechol Oxidase Activity of Dinuclear and Dimer-of-Dinuclear Mixed-Valence MnIIIMnII Complexes Derived from a Macrocyclic Ligand», Inorg. Chem201352, 7732-7746.
Liu, J. Chen, Y. Li, Q. Gómez-Coca, S. Aravena, D. Ruiz, E. Lin, W. Leng, J. Tong,M. «Two 3d-4f nanomagnets formed via a two-step in situ reaction of picolinaldehyde», Chem. Commun201349, 6549.
E. Cremades, C. Pemmaraju, S. Samvito, E. Ruiz. «Spin-polarized transport through single-molecule magnet Mn6 complexes», Nanoscale20135, 4751.
S. Gómez-Coca, E. Cremades, N. Aliaga-Alcalde, E. Ruiz. «Mononuclear Single-Molecules Magnets: Tailoring the Magnetic Anisotropy of First-Row Transition-Metal Complexes», J. Am. Chem. Soc. 2013135, 7010-7018.
A. Ako, B. Burguer, Y. Lan, V. Mereacre, R. Clérac, G. Buth, S. Gómez-Coca, E. Ruiz, C. Anson, A. Powell. «Magnetic interactions Mediated by Diamagnetic Cations in [Mn18M] (M= Sr2+, Y3+, Cd2+, and Lu3+) Coordination Clusters.» Inorg. Chem., 2013, 52, 5764-5774.
A. Ako, Y. Lan, V. Mereacre, E. Ruiz, D. Aravena, C. Anson, A. Powell. » Spins on a curved surface: an FeIII14 ferracalixarene», Dalton Trans2013, 42, 9606.
S. Alvarez.  «A Cartography of the Van der Waals Territory».  Dalton Trans.201342, 8617.
M. Carrasco, N. Curado, C. Maya, R. Peloso, A. Rodríguez, E. Ruiz, S. Alvarez, E. Carmona.  «Interconversion of Quadruply- and Quintuply-Bonded Dimolybdenum Complexes by Reductive Elimination and Oxidative Addition Reactions of Dihydrogen», Angew. Chem. Int. Ed. 201352, 3227.
A. Falceto, D. Casanova, P. Alemany, S. Alvarez.  «Pseudosymmetry Analysis of the d-block Molecular Orbitals in Four-coordinate Complexes», Inorg. Chem.201352, 6510-6519.
D. Casanova, P. Alemany, A. Falceto, A. Carreras, S. Alvarez.  «Pseudosymmetry Analysis of Molecular Orbitals», J. Comput. Chem. 201334, 1321.
D. Danovich, S. Shaik, F. Neese, J. Echeverría, G. Aullón, S. Alvarez.  «Understanding the Nature of the CH···HC Interaction in Alkanes», J. Chem. Theor. Comput.20139, 1977.
J. Cirera, S. Alvarez. “Stereo-spin Isomerism in Pentacoordinate Iron Porphyrin Complexes: The case of [Fe(porphyrinato(CN)] Systems”, Dalton Trans201342, 7002.
X. Bao, W. Liu, J.-L. Liu, S. Gómez-Coca, E. Ruiz, M.-L. Tong. “Self-Assembly of Pentanuclear Mesocate versus Octanuclear Helicate: Size Effect of the [MII23-O/X)]n+ Triangle Core”, Inorg. Chem2013, 52, doi:10.1021/ic3024056.


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.201218, 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, 20125, 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. Commun201248, 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. Chim201215, 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 Trans201241, 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. Phys2012137, 084105.
P. Alemany, D. Casanova, S. Alvarez. “Continous symmetry measures of irreducible representations: application to molecular orbitals”, Phys. Chem. Chem. Phys201214, 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. Chem201251, 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. 2012134, 10532−10542
J. P. Pouget, P. Foury-Leylekian, P. Alemany, E. Canadell, «Charge ordering in low dimensional organic conductors: Structural aspects», Phys. Status Solidi B2012249, 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. 201285, 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. 201248, 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. 2012134, 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 [Ni33-OH){pyC(R)NO}3]2+ Core», Chem. Eur. J. 201218, 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. Chem201251, 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. Chem201251, 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 201231, 1533-1545
S. Gómez-Coca, E. Ruiz «Exchange coupling and magnetic anisotropy of exchanged-biased quantum tunnelling single-molecule magnet Ni3Mncomplexes using theoretical methods based on Density Functional Theory», Dalton Trans. 201241, 2659-2666.
D. Aravena, E. Ruiz, «Coherent transport through spin-croosover single molecules», J. Am. Chem. Soc. 2012134, 777-779.
S. Alvarez, «Chemistry: A Panoply of Arrows», Angew. Chem. Int. Ed. 201251, 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. 201251, 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.2012513, 630-640.


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.2011133, 19944-19952.
P. Alemany, D. Casanova, C. Dryzun.  «Electronic Structure and Symmetry in Conjugated π-Electron Systems»,  Chem. Eur. J. 201117, 14896-14906
D. Casanova, «The Role of the π Linker in Donor-π-Acceptor Organic Dyes for High-Performance Sensitized Solar Cells», ChemPhysChem 201112, 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. 201150, 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, «S= 22 [Mn10] Supertetrahedral Building-Block to Design Extended Magnetic Networks», Inorg. Chem. 201150, 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 201123, 345702.
D. Casanova, P. Alemany.  «Revisiting the Foundations of Symmetry Operation Measures for Electronic Functions», Chem. Phys. Lett.2011511, 486-490.
D. Aravena and E. Ruiz, «The Dilemma of CrIIINiII Exchange Interactions: Ferromagnetism versus Antiferromagnetism», Chem. Eur. J. 201117, 8841-8849.
P. Alemany, A. Rodriguez-Fortea and E. Canadell, «Electronic Structure of the Two-Leg Spin Ladder (C5H12N)2CuBr4«, Inorg. Chem. 201150, 6399-6401.
E. Ruiz, «Exchange Coupling Constants using Density Functional Theory: Long-Range Corrected Functionals», J. Comput. Chem. 201132, 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. 201117, 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. 2011510, 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. 201150, 5628-5636.
E. Cremades and E. Ruiz, «Mononuclear FeII Single-Molecule Magnets: A Theoretical Approach», Inorg. Chem. 201150, 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. 201150, 4171-4181.
C. Dryzun, P. Alemany, D. Casanova, D. Avnir.  «A Continuous Symmetry Analysis of Chemical Bonding».  Chem. Eur. J. 201117, 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. 201117, 4960-4963.
J. Echeverria, G. Aullon, D. Danovich, S. Shaik and S. Alvarez, «Dihydrogen contacts in alkanes are subtle but not faint», Nature Chem. 20113, 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.201117, 359-367.
R. Diaz-Torres and S. Alvarez, «Coordinating ability of anions and solvents towards transition metals and lanthanides», Dalton Trans. 201140, 10742-10750.


S. Alvarez.  «How Icosahedral are Icosahedral Clusters?»  Inorg. Chim. Acta 2010363, 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. 201012, 15523.
S. Alvarez, J. Echeverría.  «New Perspectives on Polyhedral Molecules and their Crystal Structures».  J. Phys. Org. Chem. 201023, 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. 201049, 9517-9526.
E. Cremades and E. Ruiz, «Magnetic Properties of Largest-Spin Single Molecule Magnets: Mn17 Complexes-A Density Functional Theory Approach», Inorg. Chem. 201049, 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 201082, 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. 201049, 8699-8708.
D. Casanova, P. Alemany, S. Alvarez.  «Symmetry Measures of the Electron Density».  J. Comput. Chem.201031, 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. 201016, 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. 2010254, 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. 201039, 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.2010132, 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 201081, 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 2010363, 846-854.
V. Gomez, M. Corbella and G. Aullon, «Two Temperature-Independent Spinomers of the Dinuclear MnIII Compound [{Mn(H2O)(phen)}22-ClC6H4COO)2(µ-O)](ClO4)2«, Inorg. Chem. 201049, 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. 201046, 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. 201039, 3870-3883.
S. Gomez-Coca, T. Cauchy and E. Ruiz, «Extended Fe4 butterfly complexes: theoretical analysis of magnetic properties and magnetostructural maps», Dalton Trans. 201039, 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. 201039, 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. 201039, 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. 2010225, 475-477.
E. Cremades, J. Echeverría, S. Alvarez.  «The Trigonal Prism in Coordination Chemistry».  Chem. Eur. J. 201016, 10389-10396
S. Alvarez and E. Ruiz, «Antiferromagnetism or Delocalized Spin in a Cu3S2 Core?» Chem. Eur. J. 201016, 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. 201016, 6203-6211.
A. Ruiz-Martínez, D. Casanova, S. Alvarez.  «Ligand Association/Dissociation Paths and Ill Defined Coordination Numbers».  Chem. Eur. J. 201016, 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. 201012, 5101-5108.


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 Cu4IICuICompound Containing a Radical-Anion Ligand», Inorg. Chem. 200948, 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. 200948, 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. 200948, 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. A2009113, 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 2009362, 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. 200948, 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. 200948, 5779-5789.
M. Llunell, P. Alemany and I. D. R. Moreira, «Electronic Structure and Magnetic Properties of Potassium Ozonide KO3«, Inorg. Chem. 200948, 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 2009362, 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. 20095, 1224-1236.
G. Aullon and S. Alvarez, «Oxidation states, atomic charges and orbital populations in transition metal complexes», Theor. Chem. Acc. 2009123, 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. 2009123, 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. 200948, 2919-2931.
G. Manca, J. Cano and E. Ruiz, «Exchange Interactions in Azido-Bridged Ligand Ni(II) Complexes: A Theoretical Analysis», Inorg. Chem. 200948, 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. 200948, 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. 2009130, 44103.
J. Cirera, E. Ruiz, S. Alvarez, F. Neese and J. Kortus, «How to Build Molecules with Large Magnetic Anisotropy», Chem. Eur. J. 200915, 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. 200915, 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. 200915, 6877-6888.
A. Ruiz-Martínez, S. Alvarez.  “Stereochemistry of Compounds with Coordination Number Ten”.  Chem. Eur. J. 200915, 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. 200915, 8358-8373.
D. Casanova, M. Head-Gordon, «Restricted active space spin-flip configuration interaction approach: theory, implementation and examples» Phys. Chem. Chem. Phys. 200911, 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.


J. Echeverria and S. Alvarez, «Application of Symmetry Operation Measures in Structural Inorganic Chemistry», Inorg. Chem. 200847, 10965-10970.
M. Pinsky, C. Dryzun, D. Casanova, P. Alemany, D. Avnir, Z. Kizner, A. Sterkin.  «Analytical methods for calculating continuous symmetry measures and the chirality measure.»  J. Comput. Chem. 200829, 2712-2721.
M. Llunell, P. Alemany, J. M. Bofill.  «Narcissistic Reaction Pathways: An Example of Maxwell’s Theorem of Geometrical Optics Applied to the Intrinsic Reaction Coordinate Model».  Theor. Chem. Acc. 2008121, 279-288.
T. Cauchy, E. Ruiz and S. Alvarez, «Exchange interactions in a Fe5 complex: A theoretical study using density functional theory», Inorg. Chim. Acta 2008361, 3832-3835.
P. Alemany, M. Llunell and E. Canadell, «Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenic», J. Comput. Chem. 200829, 2144-2153.
J. Cirera and E. Ruiz, «Exchange coupling in CuIIGdIII dinuclear complexes: A theoretical perspective», C. R. Chim. 200811, 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. 200847, 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 2008361, 3609-3615.
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, «Synthesis, characterization and magnetostructural correlation studies on three binuclear copper complexes of pyrimidine derived Schiff base ligands», Polyhedron 200827, 2519-2528.
D. Casanova, M. Head-Gordon, J., «The spin-flip extended single excitation configuration interaction method», Chem. Phys. 2008129, 64104.
S. Thakurta, J. Chakraborty, G. Rosair, J. Tercero, M. S. El Fallah, E. Garribba and S. Mitra, «Synthesis of two new linear trinuclear CuII complexes: Mechanism of magnetic coupling through hybrid B3LYP functional and CShM studies», Inorg. Chem. 200847, 6227-6235.
M. S. El Fallah, R. Vicente, J. Tercero, C. Elpelt, E. Rentschler, X. Solans and M. Font-Bardia, «2D copper(II) complex built from N-methyl-1,3-diamino-2-propanolate and azide ligands: Structure, magnetic, and DFT studies», Inorg. Chem. 200847, 6322-6328.
E. Ruiz, «Exchange coupling constants using density functional theory: The M0X suite», Chem. Phys. Lett. 2008460, 336-338.
E. Ruiz, T. Cauchy, J. Cano, R. Costa, J. Tercero and S. Alvarez, «Magnetic structure of the large-spin Mn10 and Mn19 complexes: A theoretical complement to an experimental milestone», J. Am. Chem. Soc. 2008130, 7420-7426.
M. Llunell, P. Alemany and J. M. Bofill, «Conformational analysis of molecular machines: Internal rotation and enantiomerization in triptycyl[3]helicene», Chemphyschem20089, 1117-1119.
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. 200847, 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. 200847, 3687-3692.
D. Casanova, Y. M. Rhee, M. Head-Gordon, J., «Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction», Chem. Phys.2008128, 164106.
J. Cirera, E. Ruiz and S. Alvarez, «Stereochemistry and spin state in four-coordinate transition metal compounds», Inorg. Chem. 200847, 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. 2008130, 1903-1917.
C. Loose, E. Ruiz, B. Kersting and J. Kortus, «Magnetic exchange interaction in triply bridged dinickel(II) complexes», Chem. Phys. Lett. 2008452, 38-43.
M. Pinsky, D. Casanova, P. Alemany, S. Alvarez, D. Avnir, C. Dryzun, Z. Kizner, A. Sterkin.  «Symmetry Operation Measures».  J. Comput. Chem. 200829, 190-197.
S. Roy, T. N. Mandal, A. K. Barik, S. Gupta, R. J. Butcher, M. S. El Fallah, J. Tercero and S. K. Kar, «A pyrazole-based orthogonal ferromagnetically coupled [2 x 2] homoleptic square Cu4 grid: Magnetostructural correlations», Polyhedron 200827, 105-112.
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. 2008130, 576-585.
S. Alvarez, «Music of the elements», New J. Chem. 200832, 571-580.
A. Ruiz-Martínez, D. Casanova, S. Alvarez.  «Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds». Chem. Eur. J. 200814, 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. 200814, 9540-9548.
J. Echeverría, D. Casanova, M. Llunell, P. Alemany, S. Alvarez. «Molecules and Crystals with Both Icosahedral and Cubic Symmetry».  Chem. Commun.2008Feature 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.


J. Vicente, A. Arcas, J. M. Fernandez-Hernandez, G. Aullon and D. Bautista, «Acetonyl platinum(II) complexes», Organometallics 200726, 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 200726, 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.200746, 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. 200746, 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 200726, 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», Polyhedron200726, 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. 20073, 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. 200746, 3395-3406.
G. Aullon and S. Alvarez, «On the existence of molecular palladium(VI) compounds: Palladium hexafluoride», Inorg. Chem. 200746, 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. 200746, 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. 200719, 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. 20073, 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. 200746, 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. 2007129, 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. 200746, 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. C2007111, 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. 200746, 60-71.
P. Alemany, E. Canadell and A. Fuertes, «The staging influence on the electronic structure and transport of superconducting sodium-doped hafnium nitride chloride», J. Mater. Chem. 200717, 4362-4365.
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. 200713, 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. 200713, 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. 200713, 9297-9309.
S. Roy, T. N. Mandal, A. K. Barik, S. Pal, R. J. Butcher, M. S. El Fallah, J. Tercero and S. K. Kar, «An orthogonal ferromagnetically coupled tetracopper(II) 2 x 2 homoleptic grid supported by μ-O4 bridges and its DFT study», Dalton Trans. 2007, 1229-1234.


D. Casanova, P. Alemany, S. Alvarez.  «Polyhedral Interconversion Triggered by Hydrogen Transfer Between an Amine and the [Co(CO)4]- Anion».  Angew. Chem., Int. Ed.,200645, 1457-1460
T. Cauchy, E. Ruiz and S. Alvarez, «Magnetostructural correlations in polynuclear complexes: The Fe4 butterflies», J. Am. Chem. Soc. 2006128, 15722-15727.
G. Aullon, P. V. Bernhardt, F. Bozoglian, M. Font-Bardia, B. P. Macpherson, M. Martinez, C. Rodriguez and X. Solans, «Isomeric distribution and catalyzed isomerization of cobalt(III) complexes with pentadentate macrocyclic ligands. Importance of hydrogen bonding», Inorg. Chem. 200645, 8551-8562.
T. Cauchy, E. Ruiz and S. Alvarez, «Exchange coupling interactions in a Fe6 complex: A theoretical study using density functional theory», Phys. B – Cond. Matter 2006384, 116-119.
D. Venegas-Yazigi, J. Cano, E. Ruiz and S. Alvarez, «Theoretical study of the electronic properties and exchange coupling in a Ni4 cubane like single-molecule magnet», Phys. B – Cond. Matter 2006384, 123-125.
S. Osuna, J. Poater, J. M. Bofill, P. Alemany and M. Sola, «Are nucleus-independent (NICS) and H1 NMR chemical shifts good indicators of aromaticity in pi-stacked polyfluorenes?» Chem. Phys. Lett. 2006428, 191-195.
P. Alemany, M. Llunell and E. Canadell, «Concerning the different roles of cations in metallic Zintl phases: Ba7Ga4Sb9 as a test case», Inorg. Chem. 200645, 7235-7241.
W. J. Marshall, G. Aullon, S. Alvarez, K. D. Dobbs and V. V. Grushin, «»To bend or not to bend»? Both! The planar and bent structures of [(Ph3P)4Rh2(µ-F)2]», Eur. J. Inorg. Chem. 2006, 3340-3345.
C. E. Talbot-Eeckelaers, G. Rajaraman, J. Cano, G. Aromi, E. Ruiz and E. K. Brechin, «Encouraging chromium(III) ions to form larger clusters: Syntheses, structures, magnetic properties and theoretical studies of di- and octametallic Cr clusters», Eur. J. Inorg. Chem. 2006, 3382-3392.
M. A. Carvajal, S. Alvarez and J. J. Novoa, «The nature of the AuI···AuI interactions between cationic [AuL2]+ complexes in the solid state», Theor. Chem. Acc. 2006116, 472-479.
A. Otero-Calvi, G. Aullon, S. Alvarez, L. A. Montero and W. D. Stohrer, «Bonding and solvation preferences of nickel complexes [Ni(S2PR2)2] (R = H, Me, OMe) according a natural bond orbital analysis», J. Mol. Struct. Theochem 2006767, 37-41.
K. M. Ok, P. S. Halasyamani, D. Casanova, M. Llunell, P. Alemany and S. Alvarez, «Distortions in octahedrally coordinated d0 transition metal oxides: A continuous symmetry measures approach», Chem. Mater. 200618, 3176-3183.
D. Venegas-Yazigi, E. Ruiz, J. Cano and S. Alvarez, «Theoretical study of the exchange coupling in a Ni12 single-molecule magnet», Dalton Trans. 2006, 2643-2646.
G. Aullon, S. M. Gorun and S. Alvarez, «Effects of tris(pyrazolyl)borato ligand substituents on dioxygen activation and stabilization by copper compounds», Inorg. Chem.200645, 3594-3601.
J. Cirera, E. Ruiz and S. Alvarez, «Shape and spin state in four-coordinate transition-metal complexes: The case of the d6 configuration», Chem. Eur. J. 200612, 3162-3167.
E. Ruiz, J. Cano, S. Alvarez and V. Polo, «Reply to «Comment on ‘About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error'» [J. Chem. Phys. 123, 164110 (2005)]», J. Chem. Phys. 2006123, 107102.
E. Ruiz, F. Nunzi and S. Alvarez, «Magnetic communication through functionalized nanotubes: A theoretical study», Nano Letters 20066, 380-384.
J. Poater, J. M. Bofill, P. Alemany and M. Sola, «Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species», J. Org. Chem. 200671, 1700-1702.
D. M. Low, G. Rajaraman, M. Helliwell, G. Timco, J. van Slageren, R. Sessoli, S. T. Ochsenbein, R. Bircher, C. Dobe, O. Waldmann, H. U. Gudel, M. A. Adams, E. Ruiz, S. Alvarez and E. J. L. McInnes, «A family of ferro- and antiferromagnetically coupled decametallic chromium(III) wheels», Chem. Eur. J. 200612, 1385-1396.
E. Ruiz, M. Llunell, J. Cano, P. Rabu, M. Drillon and C. Massobrio, «Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: The prototypical case of Cu2(OH)3NO3«, J. Phys. Chem. B 2006110, 115-118.
D. Casanova, P. Alemany and S. Alvarez, «Polyhedral interconversion coupled with proton transfer between an ammonium cation and the [Co(CO)4]ion», Angew. Chem. Int. Ed. 200645, 1457-1460.
S. Alvarez and J. Cirera, «How high the spin? Allowed and forbidden spin states in transition-metal chemistry», Angew. Chem. Int. Ed. 200645, 3012-3020.
J. Tercero, E. Ruiz, S. Alvarez, A. Rodriguez-Fortea and P. Alemany, «Density functional study of magnetostructural correlations in cubane complexes containing the Cu4O4core», J. Mater. Chem. 200616, 2729-2735.
S. Alvarez.  «Nesting of Fullerenes and Frank-Kasper Polyhedra».  Dalton Trans.2006, 2045-2051.


E. Ruiz, J. Cano and S. Alvarez, «An Fe11 complex showing single-molecule magnet behavior: Theoretical study using density functional methods and Monte Carlo simulations», Polyhedron 200524, 2364-2367.
I. Angurell, O. Rossell, M. Seco and E. Ruiz, «Dendrimers containing two metallic layers. Chloride migration from peripheral gold, palladium, or rhodium metals to internal ruthenium atoms», Organometallics 200524, 6365-6373.
E. Ruiz, J. Cirera and S. Alvarez, «Spin density distribution in transition metal complexes», Coord. Chem. Rev. 2005249, 2649-2660.
J. Poater, J. M. Bofill, P. Alemany and M. Sola, «Local aromaticity of the lowest-lying singlet states of [n]acenes (n=6-9)», J. Phys. Chem. A 2005109, 10629-10632.
E. Ruiz, J. Cano and S. Alvarez, «An FeII complex showing single-molecule magnet behavior: Theoretical study using density functional methods and Monte Carlo simulations», Polyhedron 200524, 2364-2367.
M. Gomez, S. Jansat, G. Muller, G. Aullon and M. A. Maestro, «Ruthenium complexes containing chiral N-donor ligands as catalysts in acetophenone hydrogen transfer – New amino effect on enantioselectivity», Eur. J. Inorg. Chem. 2005, 4341-4351.
G. Rajaraman, E. Ruiz, J. Cano and S. Alvarez, «Theoretical determination of the exchange coupling constants of a single-molecule magnet Fe10 complex», Chem. Phys. Lett.2005415, 6-9.
E. Ruiz, S. Alvarez, J. Cano and V. Polo, «About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error», J. Chem. Phys. 2005123, 164110.
E. C. Brown, J. T. York, W. E. Antholine, E. Ruiz, S. Alvarez and W. B. Tolman, «[Cu3(μ-S)2]3+ clusters supported by N-donor ligands: Progress toward a synthetic model of the catalytic site of nitrous oxide reductase», J. Am. Chem. Soc. 2005127, 13752-13753.
A. Figuerola, J. Ribas, M. Llunell, D. Casanova, M. Maestro, S. Alvarez and C. Diaz, «Magnetic properties of cyano-bridged Ln3+-M3+ complexes. Part I: Trinuclear complexes (Ln3+ = La, Ce, Pr, Nd, Sm; M3+ = Fe-LS, Co) with bpy as blocking ligand», Inorg. Chem. 200544, 6939-6948.
A. Figuerola, J. Ribas, D. Casanova, M. Maestro, S. Alvarez and C. Diaz, «Magnetism of cyano-bridged Ln3+-M3+ complexes. Part II: One-dimensional complexes (Ln3+ = Eu, Tb, Dy, Ho, Er, Tm; M3+ = Fe or Co) with bpy as blocking ligand», Inorg. Chem. 200544, 6949-6958.
S. Alvarez, P. Alemany, D. Casanova, J. Cirera, M. Llunell, D. Avnir.  «Shape Maps and Polyhedral Interconversion Paths in Transition Metal Chemistry».  Coord. Chem. Rev.2005249, 1693-1708.
E. Ruiz, A. Rodriguez-Fortea, J. Tercero, T. Cauchy and C. Massobrio, «Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches», J. Chem. Phys. 2005123,
E. Ruiz, J. Cano and S. Alvarez, «Density functional study of exchange coupling constants in single-molecule magnets: The Fe8 complex», Chem. Eur. J. 200511, 4767-4771.
S. Triki, C. J. Gomez-Garcia, E. Ruiz and J. Sala-Pala, «Asymmetric azido-copper(II) bridges: Ferro- or antiferromagnetic? Experimental and theoretical magneto-structural studies», Inorg. Chem. 200544, 5501-5508.
M. Fondo, A. M. Garcia-Deibe, M. Corbella, E. Ruiz, J. Tercero, J. Sanmartin and M. R. Bermejo, «Unexpected ferromagnetic interaction in a new tetranuclear copper(II) complex: Synthesis, crystal structure, magnetic properties, and theoretical studies», Inorg. Chem. 200544, 5011-5020.
S. Willemin, J. Larionova, H. Bolvin, B. Donnadieu, X. F. Le Goff, E. Ruiz, C. Guerin and B. Henner, «Cation templation of Mn2+/[Mo(CN)(7)](4-) system: Formation of pseudo-dimorphs (NH4)(2)Mn-3(H2O)(4)[Mo(CN)(7)](2) center dot nH(2)O(n=4, 5)», Polyhedron 200524, 1033-1046.
S. Banerjee, M. G. B. Drew, C. Z. Lu, J. Tercero, C. Diaz and A. Ghosh, «Dinuclear complexes of MII thiocyanate (M = Ni and Cu) containing a tridentate Schiff-base ligand: Synthesis, structural diversity and magnetic properties», Eur. J. Inorg. Chem. 2005, 2376-2383.
E. Ruiz and S. Alvarez, «Theoretical study of the magnetic behavior of ferric wheels», ChemPhysChem 20056, 1094-1099.
G. Portella, J. Poater, J. M. Bofill, P. Alemany and M. Sola, «Local Aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n=1-9)», J. Org. Chem. 200570, 2509-2521.
J. Cirera, E. Ruiz, S. Alvarez.  «Continuous Shape Measures as a Stereochemical Tool in Organometallic Chemistry».  Organometallics 200524, 1556-1562.
P. Alemany, M. Llunell and E. Canadell, «Electronic structure of the K3Bi2 metallic phase», Inorg. Chem. 200544, 1644-1646.
E. Ruiz, A. Rodriguez-Fortea, S. Alvarez and M. Verdaguer, «Is it possible to get high Tc magnets with Prussian blue analogues? A theoretical prospect», Chem. Eur. J.200511, 2135-2144.
D. Casanova, M. Llunell, P. Alemany, S. Alvarez.  «The Rich Stereochemistry of Eight-Vertex Polyhedra in Chemistry.  A Continuous Shape Measures Study».  Chem. Eur. J.200511, 1479-1494
P. Alemany, M. Llunell and E. Canadell, «Electronic structure of Li2Ga and Li9Al4, two solids containing infinite and uniform zigzag chains», Inorg. Chem. 200544, 374-381.
E. Ruiz, G. Rajaraman, S. Alvarez, B. Gillon, J. Stride, R. Clerac, J. Larionova and S. Decurtins, «Symmetry and topology determine the MoV-CN-MnII exchange interactions in high-spin molecules», Angew. Chem. Int. Ed. 200544, 2711-2715.
S. Alvarez, P. Alemany, D. Avnir.  «Continuous Chirality Measures in Transition Metal Chemistry».  Chem. Soc. Rev. 200534, 313-326.
A. Escuer, V. Mc Kee, J. Nelson, E. Ruiz, N. Sanz and R. Vicente, «Ferromagnetic interaction in μ1,3-cyanamido-derived copper(II) cryptates», Chem. Eur. J. 200511, 398-405.
S. Alvarez.  «Polyhedra in (Inorganic) Chemistry».  Dalton Trans. 2005, 2209-2233.
A. Rodriguez-Fortea, E. Ruiz, S. Alvarez and P. Alemany, «Exchange coupling in μ-aqua:μ-oxo vs. di-μ-hydroxo dinuclear Cu(II) compounds: a density functional study», Dalton Trans. 2005, 2624-2629.
S. Alvarez, G. Aullon, R. Fandos, J. L. G. Fierro, P. Ocon, A. Otero, S. Rojas and P. Terreros, «A pyrimidine thiolate Rh(I) complex: structure, bonding and one-dimensional interactions in solid and in solution», Dalton Trans. 2005, 938-944.


G. Aullon and S. Alvarez, «Formation of sulfur-sulfur bonds in copper complexes», Eur. J. Inorg. Chem. 2004, 4430-4438.
G. Aullon, G. Esquius, A. Lledos, F. Maseras, J. Pons and J. Ros, «Unexpected influence of the counteranion in the κ2 vs κ3 hapticity of polydentate N-donor ligands in [RhI(N-ligand)L2]+ complexes», Organometallics 200423, 5530-5539.
G. Aullon, M. Hamidi, A. Lledos and S. Alvarez, «Chalcogen-chalcogen bonds in edge-sharing square-planar d8 complexes. Are they possible?» Inorg. Chem. 200443, 3702-3714.
E. C. Brown, N. W. Aboelella, A. M. Reynolds, G. Aullon, S. Alvarez and W. B. Tolman, «A new class of (μ-η22-disulfido)dicopper complexes: Synthesis characterization and disulfido exchange», Inorg. Chem. 200443, 3335-3337.
M. A. Carvajal, S. Alvarez and J. J. Novoa, «The nature of intermolecular CuI···CuI interactions: A combined theoretical and structural database analysis», Chem. Eur. J.200410, 2117-2132.
X. Ribas, J. C. Dias, J. Morgado, K. Wurst, E. Molins, E. Ruiz, M. Almeida, J. Veciana and C. Rovira, «Novel Cu(III) bis-1,2-dichalcogenene complexes with tunable 3D framework through alkaline cation coordination: A structural and theoretical study», Chem. Eur. J. 200410, 1691-1704.
E. Ruiz, A. Rodriguez-Fortea, J. Cano and S. Alvarez, «Theoretical study of exchange coupling constants in an Fe19 complex», J. Phys. Chem. Solids 200465, 799-803.
D. Casanova, J. Cirera, M. Llunell, P. Alemany, D. Avnir, S. Alvarez.  «Minimal Distortion Pathways in Polyhedral Rearrangements».  J. Am. Chem. Soc. 2004126, 1755-1763
M. A. Carvajal, J. J. Novoa and S. Alvarez, «Choice of coordination number in d10 complexes of group 11 metals», J. Am. Chem. Soc. 2004126, 1465-1477.
J. Cirera, P. Alemany, S. Alvarez.  «Mapping the Stereochemistry and Symmetry of Tetracoordinate Transition Metal Complexes».  Chem. Eur. J. 200410, 190-207.
A. Rodriguez-Fortea, P. Alemany, S. Alvarez and E. Ruiz, «A theoretical study of the exchange coupling in hydroxo- and alkoxo-bridged dinuclear oxovanadium(IV) compounds», Eur. J. Inorg. Chem. 2004, 143-153.
E. Ruiz, «Theoretical study of the exchange coupling in large polynuclear transition metal complexes using DFT methods», Principles and Applications of Density in Inorganic Chemistry II 2004113, 71-102.


S. Alvarez.  «Poliedros y sus distorsiones en la descripción de la estructura molecular y en el diseño de edificios supramoleculares».  An. Real Soc. Esp. Quím. 200399, 29-44.
S. Alvarez, S. Schefzick, D. Avnir, K. Lipkowitz.  «Quantitative Chirality Analysis of Molecular Sub-units of Bis(oxazoline)copper(II) Complexes in Relation to their Enantioselective Catalytic Activity».  Chem. Eur. J. 20039, 5832-5837.
J. M. Oliva, M. Llunell, P. Alemany and E. Canadell, «Quantitative vs. qualitative approaches to the electronic structure of solids», J. Solid State Chem. 2003176, 375-389.
E. Ruiz, M. Llunell and P. Alemany, «Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets», J. Solid State Chem. 2003176, 400-411.
A. Bert, M. Llunell, R. Dovesi and C. M. Zicovich-Wilson, «Electronic structure characterization of six semiconductors through their localized Wannier functions», Phys. Chem. Chem. Phys. 20035, 5319-5325.
B. Civalleri, A. M. Ferrari, M. Llunell, R. Orlando, M. Merawa and P. Ugliengo, «Cation selectivity in alkali-exchanged chabazite: An ab initio periodic study», Chem. Mater.200315, 3996-4004.
R. Mas-Balleste, G. Aullon, P. A. Champkin, W. Clegg, C. Megret, P. Gonzalez-Duarte and A. Lledos, «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», Chem. Eur. J. 20039, 5023-5035.
M. Ferrer, M. Mounir, O. Rossell, E. Ruiz and M. A. Maestro, «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», Inorg. Chem. 200342, 5890-5899.
E. Ruiz, A. Rodriguez-Fortea and S. Alvarez, «Tailor-made strong exchange magnetic coupling through very long bridging ligands: Theoretical predictions», Inorg. Chem.200342, 4881-4884.
E. Ruiz, J. Cano, S. Alvarez, A. Caneschi and D. Gatteschi, «Theoretical study of the magnetic behavior of hexanuclear Cu(II) and Ni(II) polysiloxanolato complexes», J. Am. Chem. Soc. 2003125, 6791-6794.
S. Alvarez.  «Relationships Between Temperature, Magnetic Moment and Continuous Symmetry Measures in Spin Crossover Complexes». J. Am. Chem. Soc.2003125, 6795-6802
E. Ruiz, A. Rodriguez-Fortea, J. Cano, S. Alvarez and P. Alemany, «About the calculation of exchange coupling constants in polynuclear transition metal complexes», Journal of Computational Chemistry 200324, 982-989.
J. Tercero, C. Diaz, J. Ribas, M. Maestro, J. Mahia and H. Stoeckli-Evans, «Oxamato-bridged trinuclear NiIICuIINiII complexes: A new (NiIICuIINiII)2 hexanuclear complex and supramolecular structures. Characterization and magnetic properties», Inorg. Chem. 200342, 3366-3373.
P. Alemany, S. Alvarez, D. Avnir.  «Theoretical Evidence of Persistent Chirality in D3 Homoleptic Hexacoordinated Complexes with Monodentate Ligands». Chem. Eur. J.20039, 1952-1957.
C. Desplanches, E. Ruiz and S. Alvarez, «Exchange coupling in metal complexes of the second transition series: A theoretical exploration», Eur. J. Inorg. Chem. 2003, 1756-1760.
D. Casanova, P. Alemany, J. M. Bofill, S. Alvarez.  «Shape and Symmetry of Heptacoordinated Transition Metals: Structural Trends».  Chem. Eur. J.20039, 1281-1295
Z. Q. Xu, L. K. Thompson, D. O. Miller, E. Ruiz and S. Alvarez, «A novel hexanuclear mixed oxidation state (CuII4CuI2) cluster complex exhibiting weak ferromagnetic exchange», Inorg. Chem. 200342, 1107-1111.
A. Rodriguez-Fortea, E. Ruiz, P. Alemany and S. Alvarez, «Magneto-structural correlations in trinuclear Cu(II) complexes: A density functional study», Monatsh. Chem.2003134, 307-316.
C. Massobrio and E. Ruiz, «Localized orbitals vs. pseudopotential-plane waves basis sets: Performances and accuracy for molecular magnetic systems», Monatsh. Chem.2003134, 317-326.
M. Merawa, M. Llunell, R. Orlando, M. Gelize-Duvignau and R. Dovesi, «Structural, electronic and elastic properties of some fluoride crystals: an ab initio study», Chem. Phys. Lett. 2003368, 7-11.
G. Mallia, R. Orlando, M. Llunell and R. Dovesi, «On the performance of various Hamiltonians in the study of crystalline compounds. The case of open shell systems», Comput. Mater. Sci. 2003187, 102-121.
S. Alvarez, D. Avnir.  «Continuous Chirality Measures of Tetracoordinate Bis-chelate Metal Complexes».  Dalton Trans.2003, 562-569.


E. M. Tejada-Rosales, J. Rodriguez-Carvajal, N. Casan-Pastor, P. Alemany, E. Ruiz, M. S. El-Fallah, S. Alvarez and P. Gomez-Romero, «Room-temperature synthesis and crystal, magnetic, and electronic structure of the first silver copper oxide», Inorg. Chem. 200241, 6604-6613.
J. Tercero, C. Diaz, J. Ribas, E. Ruiz, J. Mahia and M. Maestro, «New oxamidato-bridged CuII-NiII complexes: Supramolecular structures with thiocyanate Ligands and hydrogen bonds. Magnetostructural studies: DFT calculations», Inorg. Chem. 200241, 6780-6789.
B. Gillon, C. Mathoniere, E. Ruiz, S. Alvarez, A. Cousson, T. M. Rajendiran and O. Kahn, «Spin densities in a ferromagnetic bimetallic chain compound: Polarized neutron diffraction and DFT calculations», J. Am. Chem. Soc. 2002124, 14433-14441.
Y. Noel, M. Llunell, R. Orlando, P. D’Arco and R. Dovesi, «Performance of various Hamiltonians in the study of the piezoelectric properties of crystalline compounds: The case of BeO and ZnO», Phys. Rev. B 200266,
C. Desplanches, E. Ruiz and S. Alvarez, «Early-late transition metal ferromagnetic coupling mediated by hydrogen bonding», Chem. Commun. 2002, 2614-2615.
J. Tercero, C. Diaz, J. Ribas, J. Mahia and M. A. Maestro, «New oxamato-bridged trinuclear CuII-CuII-CuII complexes with hydrogen-bond supramolecular structures: Synthesis and magneto-structural studies», Inorg. Chem. 200241, 5373-5381.
F. F. de Biani, M. Fontani, E. Ruiz, P. Zanello, J. M. Russell and R. N. Grimes, «Electronic interactions in (η6-arene) ferracarboranes», Organometallics 200221, 4129-4137.
L. A. Cuccia, E. Ruiz, J. M. Lehn, J. C. Homo and M. Schmutz, «Helical self-organization and hierarchical self-assembly of an oligoheterocyclic pyridine-pyridazine strand into extended supramolecular fibers», Chem. Eur. J. 20028, 3448-3457.
A. Rodriguez-Fortea, P. Alemany, S. Alvarez and E. Ruiz, «Exchange coupling in halo-bridged dinuclear Cu(II) compounds: A density functional study», Inorg. Chem.200241, 3769-3778.
G. Aullon and S. Alvarez, «Molecular structure and isomerization in square-planar edge-sharing dinuclear complexes with alkynyl bridges», Organometallics 200221, 2627-2634.
G. Aullon, E. Ruiz and S. Alvarez, «Theoretical clues to the mechanism of dioxygen formation at the oxygen-evolving complex of photosystem II», Chem. Eur. J. 20028, 2508-2515.
E. Ruiz, C. de Graaf, P. Alemany and S. Alvarez, «Further theoretical evidence for the exceptionally strong ferromagnetic coupling in oxo-bridged Cu(II) dinuclear complexes», J. Phys. Chem. A 2002106, 4938-4941.
C. Desplanches, E. Ruiz, A. Rodriguez-Fortea and S. Alvarez, «Exchange coupling of transition-metal ions through hydrogen bonding: A theoretical investigation», J. Am. Chem. Soc. 2002124, 5197-5205.
A. Carvajal, X. Y. Liu, P. Alemany, J. J. Novoa and S. Alvarez, «Ligand effects and dimer formation in dicoordinated copper(I) complexes», Int. J. Quantum Chem. 200286, 100-105.
G. Aullon, A. Lledos and S. Alvarez, «Hexakis(silyl)palladium(VI) or palladium(II) with η2-disilane ligands?» Angew. Chem. Int. Ed. 200241, 1956.
G. Aullon, M. Capdevila, W. Clegg, P. Gonzalez-Duarte, A. Lledos and R. Mas-Balleste, «First evidence of fast S-H···S proton transfer in a transition metal complex», Angew. Chem. Int. Ed. 200241, 2776-+.
J. Tercero, C. Diaz, J. Ribas, J. Mahia and M. Maestro, «Synthesis and characterization of [Cu(Me2oxpn)Ni(NO2)(tmen)](ClO4): a single ferrimagnetic dinuclear CuII-NiIIcomplex acting as weak molecule-based magnet», Chem. Commun. 2002, 364-365.
J. Tercero, C. Diaz, J. Ribas, J. Mahia, M. Maestro and X. Solans, «Synthesis, characterization, and magnetic properties of new complexes based on self-assembled homotrinuclear units CuII-CuII-CuII«, J. Chem. Soc. Dalton Trans. 2002, 2040-2046.
A. A. Palacios, P. Alemany and S. Alvarez, «Structure and bonding in late transition metal dinuclear complexes with local trigonal planar geometries», J. Chem. Soc.. Dalton Trans. 2002, 2235-2243.
S. Alvarez, D. Avnir, M. Llunell, M. Pinsky.  «Continuous Symmetry Maps and Shape Classification.  The Case of Six-Coordinated Metal Compounds».  New J. Chem.200226, 996-1009


G. Aullon and S. Alvarez, «The [M2(CO)8] complexes of the cobalt group», Eur. J. Inorg. Chem. 2001, 3031-3038.
A. Rodriguez-Fortea, P. Alemany, S. Alvarez and E. Ruiz, «Exchange coupling in carboxylato-bridged dinuclear copper(II) compounds: A density functional study», Chem. Eur. J. 20017, 627-637.
T. Y. Chen, J. Vaissermann, E. Ruiz, J. P. Senateur and P. Doppelt, «2-methyl-1-hexen-3-yne Lewis base stabilized, β-diketonate copper(I) complexes: X-ray structures, theoretical study, and low-temperature chemical vapor deposition of copper metal», Chem. Mater. 200113, 3993-4004.
V. Barone, F. F. de Biani, E. Ruiz and B. Sieklucka, «Electron transfer in the [Pt(NH3)4]2+ [W(CN)8]3- donor-acceptor system. The environment effect: A time-dependent density functional study», J. Am. Chem. Soc. 2001123, 10742-10743.
G. Aullon and S. Alvarez, «Molecular structures of edge-sharing square-planar dinuclear complexes with unsaturated bridges», Inorg. Chemi. 200140, 4937-4946.
J. Tercero, C. Diaz, M. S. El Fallah, J. Ribas, X. Solans, M. A. Maestro and J. Mahia, «Synthesis, characterization, and magnetic properties of self-assembled compounds based on discrete homotrinuclear complexes of Cu(II)», Inorg. Chem. 200140, 3077-3083.
L. Gutierrez, G. Alzuet, J. Borras, A. Castineiras, A. Rodriguez-Fortea and E. Ruiz, «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-carboxylato, NCN-bridged dinuclear copper compound», Inorg. Chem.200140, 3089-3096.
S. Alvarez, M. Pinsky, M. Llunell, D. Avnir.  «Continuous Chirality Analysis of Hexacoordinated Tris-Chelated Complexes».  Cryst. Eng. 20014, 179-200.
S. Alvarez, M. Pinsky, D. Avnir.  «A Continuous Chirality Analysis of Homoleptic Hexacoordinated Complexes».  Eur. J. Inorg. Chem.2001, 1499-1503.
E. Ruiz, A. Rodriguez-Fortea, P. Alemany and S. Alvarez, «Density functional study of the exchange coupling in distorted cubane complexes containing the Cu4O4core», Polyhedron 200120, 1323-1327.
R. S. Simons, K. J. Galat, J. D. Bradshaw, W. J. Youngs, C. A. Tessier, G. Aullon and S. Alvarez, «Reaction chemistry, NMR spectroscopy, and X-ray crystallography of [Fe2(μ-SiMe2)2(CO)4] and [Fe2(μ-SiMeCl)2(CO)4]. Electronic structure and bonding in Fe2E2 rings of [Fe2(μ-ER2)2(CO)4] binuclear complexes (E = C, Si, Ge, Sn, Pb)», J. Organomet. Chem. 2001628, 241-254.
G. Aullon and S. Alvarez, «Theoretical study of bonding, structure, and vibrational spectra of the [Fe2(CO)8]2- anion and its derivatives», Organometallics 200120, 818-826.
A. Rodriguez-Fortea, P. Alemany, S. Alvarez, E. Ruiz, A. Scuiller, C. Decroix, V. Marvaud, J. Vaissermann, M. Verdaguer, I. Rosenman and M. Julve, «Exchange coupling in cyano-bridged homodinuclear Cu(II) and Ni(II) complexes: Synthesis, structure, magnetism, and density functional theoretical study», Inorg. Chem. 200140, 5868-5877.
A. Buljan, M. Llunell, E. Ruiz and P. Alemany, «Color and conductivity in Cu2O and CuAlO2: A theoretical analysis of d10···d10 interactions in solid-state compounds», Chem. Mater. 200113, 338-344.


B. M. T. Lam, J. A. Halfen, V. G. Young, J. R. Hagadorn, P. L. Holland, A. Lledos, L. Cucurull-Sanchez, J. J. Novoa, S. Alvarez and W. B. Tolman, «Ligand macrocycle structural effects on copper-dioxygen reactivity», Inorg. Chem. 200039, 4059-4072.
A. A. Palacios, G. Aullon, P. Alemany and S. Alvarez, «Through-ring bonding in edge sharing dimers of octahedral complexes», Inorg. Chem. 200039, 3166-3175.
F. F. de Biani, E. Ruiz, J. Cano, J. J. Novoa and S. Alvarez, «Magnetic coupling in end-to-end azido-bridged copper and nickel binuclear complexes: A theoretical study», Inorg. Chem. 200039, 3221-3229.
C. Diaz, J. Ribas, R. Costa, J. Tercero, M. S. El Fallah, X. Solans and M. Font-Bardia, «Reactions between dinuclear Cu-II-Ni-II complexes and the nitrito ligand: A new one-dimensional complex [Cu(oxpn)Ni(μ-NO2)(trimen)]n(ClO4)n with nitrite acting as a tridentate bridging ligand and ferro- and antiferromagnetic alternation», Eur. J. Inorg. Chem. 2000, 675-681.
G. Aullon, A. Lledos and S. Alvarez, «Structural correlations and conformational preference in edge-sharing binuclear d8 complexes with XR2 bridges. A theoretical study», Inorg. Chem. 200039, 906-916.
E. Ruiz, J. Cano, S. Alvarez, P. Alemany and M. Verdaguer, «Theoretical approach to the magnetostructural correlations in the spin-Peierls compound CuGeO3«, Phys. Rev. B200061, 54-57.
J. Cano, A. Rodriguez-Fortea, P. Alemany, S. Alvarez and E. Ruiz, «Asymmetry and magnetism in bis(oximato)-bridged heterobimetallic compounds: A computational approach», Chem. Eur. J. 20006, 327-333.
M. Llunell, P. Alemany and E. Canadell, «Crystal structure and coexistence of localized and delocalized electrons in Nb12O29«, J. Solid State Chem. 2000149, 176-179.
E. Ruiz, P. Alemany, J. Llanos and S. Alvarez, «The coloring problem in Ba2Cu3VS6«, J. Chem. Soc. Dalton Trans. 2000, 1009-1011.
A. Ibarz, E. Ruiz and S. Alvarez, «Theoretical study of the guest···guest interactions of cobaltocene intercalated in metal sulfides», J. Chem. Soc. Dalton Trans. 2000, 1463-1467.
S. Alvarez, M. Llunell.  «Continuous Symmetry Measures of Pentacoordinate Molecules: Berry and non-Berry Distortions of the Trigonal Bipyramid».  J. Chem. Soc., Dalton Trans. , 2000, 3288-3303.


A. Rodriguez-Fortea, P. Alemany and T. Ziegler, «Density functional calculations of NMR chemical shifts with the inclusion of spin-orbit coupling in tungsten and lead compounds», J. Phys. Chem. A 1999103, 8288-8294.
M. Vlassov, M. R. Palacin, D. Beltran-Porter, J. Oro-Sole, E. Canadell, P. Alemany and A. Fuertes, «Chemical transport synthesis, electrochemical behavior, and electronic structure of superconducting zirconium and hafnium nitride halides», Inorg. Chem. 199938, 4530-4538.
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. 199920, 1391-1400.
S. Alvarez, «Bonding and stereochemistry of three-coordinated transition metal compounds», Coord. Chem. Rev. 1999193-5, 13-41.
P. Alemany and E. Canadell, «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)», Eur. J. Inorg. Chem. 1999, 1701-1706.
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 1999103, 8060-8066.
A. Rodriguez-Fortea, T. Ziegler and P. Alemany, «Density functional calculations of NMR chemical shifts with the inclusion of spin-orbit coupling in tungsten and lead compounds», Abstracts of Papers of the American Chemical Society 1999218, U339-U339.
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. 19995, 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. 1999185-6, 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. 199938, 707-715.
A. Fuertes, M. Vlassov, D. Beltran-Porter, P. Alemany, E. Canadell, N. Casan-Pastor and M. R. Palacin, «Crystal structure of the host lattices of the superconductors LixMNX (M = Zr, Hf; X = Cl, Br)», Chem. Mater. 199911, 203-206.
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 199918, 3675-3682.


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. 19984, 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. 1998120, 11122-11129.
F. F. de Biani, P. Alemany and E. Canadell, «Concerning the resistivity anomaly in the layered pnictide oxide Na2Ti2Sb2O», Inorg. Chem. 199837, 5807-5810.
Ibarz, E. Ruiz and S. Alvarez, «Electronic structure of host lattices for intercalation compounds: SnS2, SnSe2, ZrS2, and TaS2«, Chem. Mater. 199810, 3422-3428.
Ibarz, E. Ruiz and S. Alvarez, «Theoretical study of the intercalation of cobaltocene in metal chalcogenides», J. Mater. Chem. 19988, 1893-1900.
P. Alemany, L. Bengtsson-Kloo and B. Holmberg, «Angular bond flexibility and closed-shell metal-metal interaction in polymetal copper(I), silver(I) and gold(I) iodide complexes. A quantum chemical study», Acta Chem. Scand. 199852, 718-727.
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. 199837, 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.19984, 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. 199837, 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. 199837, 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. 199820, 27-56.


P. Alemany, S. Jobic, R. Brec and E. Canadell, «Oxidation states, transport properties, and Te···Te short contacts in the ternary transition metal tellurides Ta3Pd3Te14 and Ta4Pd3Te16«, Inorg. Chem. 199736, 5050-5057.
R. Rousseau, E. Canadell, P. Alemany, D. H. Galvan and R. Hoffmann, «Origin of the metal-to-insulator transition in H0.33MoO3«, Inorg. Chem. 199736, 4627-4632.
E. Ruiz, S. Alvarez, P. Alemany and R. A. Evarestov, «Electronic structure and properties of Cu2O», Phys. Rev. B 199756, 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.199736, 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. 19973, 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. 199736, 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. 199721, 301-308.
A. Buljan, P. Alemany and E. Ruiz, «Electronic structure and dynamic properties of solid alkali cyanides», J. Phys. Chem. A1997101, 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. 1997119, 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 199716, 236-245.
A. A. Palacios, P. Alemany, S. Alvarez and R. Hoffmann, «Electronic structure and bonding in BaNi2P4«, An. Quim. Int. Ed. 199793, 385-393.


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. 199635, 5061-5067.
M. Llunell, S. Alvarez, P. Alemany and R. Hoffmann, «Electronic structure, bonding, and electrical properties of MoNiP8«, Inorg. Chem. 199635, 4683-4689.
E. Ruiz, D. R. Salahub and A. Vela, «Charge-transfer complexes: Stringent tests for widely used density functionals», J. Phys. Chem. 1996100, 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. 199635, 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. 1996355, 167-176.
G. Aullon and S. Alvarez, «Axial bonding capabilities of square planar d8-ML4 complexes. Theoretical study and structural correlations», Inorg. Chem. 199635, 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 199657, 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 199653, 10605-10609.
K. Kadas, S. Alvarez, E. Ruiz and P. Alemany, «Ab initio study of AlN and α-SiC (11-20) surface relaxation», Phys. Rev. B199653, 4933-4938.
X. Solans, M. FontBardia, C. Lopez and S. Alvarez, «Anhydrous trans-(aniline)chlorobis(dimethylglyoximato)cobalt(III)», Acta Crystallogr. Sect. C 199652, 63-66.
D. R. Salahub, E. I. Proynov, A. Vela and E. Ruiz, «Density functional theory: Improving the functionals, extending the applications», New Methods in Quantum Theory19968, 359-394.


V. P. Zhukov and S. Alvarez, «Electronic band structure and magnetic coupling in the chain compounds Ba2MnX3 (X=S, Se, Te)», New J. Chem. 199519, 1227-1231.
E. Ruiz and S. Alvarez, «Theoretical-Study of Host····Guest Interactions in Clathrates with a Cd(CN)2 Host», Inorg. Chem. 199534, 5845-5851.
J. J. Novoa, G. Aullon, P. Alemany and S. Alvarez, «On the Bonding Nature of the M···M Interactions in Dimers of Square-Planar Pt(Ii) and Rh(I) Complexes», J. Am. Chem. Soc. 1995117, 7169-7171.
E. Ruiz and S. Alvarez, «Host-Guest Interactions in the Pyrrole and Aniline Hofmann Clathrates – a Theoretical-Study», Inorg. Chem. 199534, 3260-3269.
E. Ruiz and S. Alvarez, «Intercalation of Halogen Molecules in Alkali Fluoride Lattices – a Theoretical-Study», J. Am. Chem. Soc. 1995117, 2877-2883.
E. Ruiz and P. Alemany, «Electronic-Structure and Bonding in CaC2«, J. Phys. Chem. 199599, 3114-3119.
V. Zhukov, F. Boucher, P. Alemany, M. Evain and S. Alvarez, «Electronic-Structure, Chemical Bonding, and Jahn-Teller Distortions in CdPS3«, Inorg. Chem. 199534, 1159-1163.
E. Ruiz, J. J. Novoa and S. Alvarez, «Ab-Initio Study of the Intermolecular Interactions in the Hofmann Clathrates», J. Phys. Chem. 199599, 2296-2306.
E. Ruiz, D. R. Salahub and A. Vela, «Defining the Domain of Density Functionals – Charge-Transfer Complexes», J. Am. Chem. Soc. 1995117, 1141-1142.
S. Alvarez, P. Alemany, G. Aullon, A. A. Palacios and J. J. Novoa, «Heterodox bonding effects between transition metal atoms», Synergy between Dynamics and Reactivity at Clusters and Surfaces 1995465, 241-255.
E. I. Proynov, E. Ruiz, A. Vela and D. R. Salahub, «Determining and Extending the Domain of Exchange and Correlation Functionals», Int. J. Quantum Chem. 1995, 61-78.


E. Ruiz, S. Alvarez and P. Alemany, «Electronic-Structure and Properties of Hexagonal Wurtzite-Type SiC», Int. J. Quantum Chem. 199452, 365-373.
G. Aullon, P. Alemany and S. Alvarez, «Through-Ring Bonding in Edge-Sharing Dimers of Square-Planar Complexes», J. Organomet. Chem. 1994478, 75-82.
P. Alemany and J. J. Novoa, «A Comparative-Study on the Structure of M2Se and M2i+ (M = Ag, Au) Using Pseudopotentials and Full Ab-Initio Methods», Int. J. Quantum Chem. 199452, 1-8.
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. 1994116, 8207-8221.
P. Alemany, «Metal-Ceramic Adhesion – Band-Structure Calculations on Transition-Metal AlN Interfaces», Surf. Sci. 1994314, 114-128.
O. Rossell, M. Seco, G. Segales and S. Alvarez, «(PPh4)[Mn3(Co)123-H)(μ-Hg(Mo(CO)35-C5H5))] – the 1st Example of a Mercury-Containing Planar Triangulated Rhomboidal Metal Cluster», Organometallics 199413, 2205-2212.
E. Ruiz, S. Alvarez and P. Alemany, «Electronic-Structure and Properties of AlN», Phys. Rev. B 199449, 7115-7123.
T. R. Ward, P. Alemany and R. Hoffmann, «Adhesion of Rh, Pd, and Pt to Alumina and NO Reactions on Resulting Surfaces – Model-Calculations», Environ. Catal. 1994552, 140-156.


P. Alemany and R. Hoffmann, «Toroidal Nickel Thiolates – Structure and Bonding», J. Am. Chem. Soc. 1993115, 8290-8297.
G. Aullon and S. Alvarez, «Pyramidality Effect on Rh(II)-Rh(II) Single Bonds», Inorg. Chem. 199332, 3712-3719.
P. Alemany, R. S. Boorse, J. M. Burlitch and R. Hoffmann, «Metal-Ceramic Adhesion – Quantum-Mechanical Modeling of Transition Metal-Al2O3 Interfaces», J. Phys. Chem.199397, 8464-8475.
T. R. Ward, P. Alemany and R. Hoffmann, «Adhesion of Rhodium, Palladium, and Platinum to Alumina and the Reduction of NO on the Resulting Surfaces – a Theoretical-Analysis», J. Phys. Chem. 199397, 7691-7699.
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. 1993115, 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.1993105, 27-35.
R. S. Boorse, P. Alemany, J. M. Burlitch and R. Hoffmann, «Metal Ceramic Interface Adhesion – Band-Structure Calculations on Pt-NiO Couples», Chem. Mater. 19935, 459-464.
P. Alemany, R. S. Boorse, J. M. Burlitch and R. Hoffmann, «Theoretical-Study of Transition-Metal Adhesion on Doped Al2O3«, Chem. Mater. 19935, 465-471.
T. R. Ward, P. Alemany and R. Hoffmann, «Adhesion of Rhodium, Palladium and Platinum to Alumina and No Reaction on the Resulting Surfaces – Model-Calculations», Abstracts of Papers of the American Chemical Society 1993205, 11-CATL.
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. 199317, 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.199317, 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. 199332, 272-276.


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 199211, 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.199231, 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. 1992275, 482-492.
P. Alemany and S. Alvarez, «Electronic-Structure Calculations and X-Ray-Emission Spectra of Some Metal Phosphides», Solid State Commun. 199283, 447-450.
P. Alemany and S. Alvarez, «Theoretical-Study of Bonding and Electrical-Conductivity in Compounds with the NbAs2 Structure», Inorg. Chem. 199231, 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 199211, 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. 199231, 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. 1992114, 2623-2630.
P. Alemany, S. Alvarez, M. H. Whangbo and M. Evain, «Electronic-Structure, Bonding, and Properties of CuP2«, Inorg. Chem. 199231, 119-124.


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. 1991414, 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. 199130, 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. 199130, 841-845.


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. 1990112, 8998-9000.
P. Alemany and S. Alvarez, «Magnetic Exchange Interactions in One-Dimensional Cooper(Ii) Compounds», Chem. Mater. 19902, 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. 199029, 4500-4507.
P. Alemany and E. Vilaseca, «Monte-Carlo Study of Lactone Formation Kinetics», J. Mol. Struct. 1990239, 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. 199029, 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. 199029, 2252-2255.


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. 1989377, 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. 1989156, 525-532.
F. Arnau, F. Mota, J. J. Novoa and S. Alvarez, «On the Existence of a Quadruplet Ground-State for the BO2 and AiO2 Molecules», Quantum Chemistry: Basic Aspects, Actual Trends 198962, 377-383.


P. Alemany and E. Vilaseca, «Monte-Carlo Simulation of 1,2-Dichloroethane in Dilute Benzene Solution», Theochem-J. Mol. Struct. 198850, 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. 198892, 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. 198827, 2702-2706.
J. M. Gilaberte, C. Lopez and S. Alvarez, «Cis and Trans Effects and NMR Correlations in Organometallic Cobaloximes», J. Organomet. Chem. 1988342, C13-C14.


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. 198726, 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. 1987109, 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 1987133, 101-105.
S. Alvarez, M. J. Bermejo and J. Vinaixa, «On the Fluxional Behavior of Monocoordinated Diimines and Azines», J. Am. Chem. Soc. 1987109, 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. Acta1987127, 153-159.


S. Alvarez, J. Novoa and F. Mota, «The Mechanism of Electrical-Conductivity Along Polyhalide Chains», Chem. Phys. Lett. 1986132, 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 1986121, 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 1986121, 71-75.
C. Lopez, S. Alvarez, X. Solans and M. Fontaltaba, «Structure – NMR Correlations in Halo(Ligand)Bis(Dioximato)Cobalt(Iii) Complexes», Inorg. Chem. 198625, 2962-2969.
C. Lopez, S. Alvarez, X. Solans and M. Fontaltaba, «Structural, NMR and Theoretical-Study of Delocalization in Cobaloximes», Inorg. Chim. Acta 1986111, 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 198682, 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.198611, 16-19.


Y. Jiang, S. Alvarez and R. Hoffmann, «Binuclear and Polymeric Gold(I) Complexes», Inorg. Chem. 198524, 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. 1985130, 235-243.
S. Alvarez, R. Vicente and R. Hoffmann, «Dimerization and Stacking in Transition-Metal Bisdithiolenes and Tetrathiolates», J. Am. Chem. Soc. 1985107, 6253-6277.


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. 19849, 123-126.
M. J. Bermejo and S. Alvarez, «Binuclear Nickel Cobalt Cyano-Bridged Complexes Showing Long-Range Proton Shielding», Inorg. Chim. Acta 198482, 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. 198480, 444-448.
S. Alvarez and E. Canadell, «Symmetry Constraints to the Electrical-Conductivity of Partially Oxidized Stacks of Metal Bis(Dioximates)», Solid State Commun. 198450, 141-144.
E. Canadell and S. Alvarez, «Theoretical-Study of the Electrical Behavior of One-Dimensional Metallophthalocyanines and Related Metallomacrocyclic Compounds», Inorg. Chem. 198423, 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. 198415, 293-300.


E. Molins, A. Labarta, J. Tejada, A. Caubet and S. Alvarez, «Mössbauer Studies on One-Dimensional Iron Phthalocyanines», Trans. Metal Chem. 19838, 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. 198339, 1510-1512.


S. Alvarez, «C-N Stretching Force-Constants in Cyano Complexes», Trans. Metal Chem. 19827, 116-118.
S. Alvarez and C. Lopez, «Linkage Isomerism in Cyanoaquobis(Dimethyl-Glyoximato)Cobalt(III)», Inorg. Chim. Acta Lett. 198264, L99-L100.