1999
| E. Ruiz, J. Cano, S. Alvarez and P. Alemany, «Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes», J. Comput. Chem. 1999, 20, 1391-1400. |
| S. Alvarez, «Bonding and stereochemistry of three-coordinated transition metal compounds», Coord. Chem. Rev.1999, 193-5, 13-41. |
| A. Buljan, P. Alemany and E. Ruiz, «Electronic structure and bonding in CuMO2 (M = Al, Ga, Y) delafossite-type oxides: An ab initio study», J. Phys. Chem. B 1999, 103, 8060-8066. |
| J. Cano, E. Ruiz, P. Alemany, F. Lloret and S. Alvarez, «Theoretical study of the exchange coupling in copper(II) binuclear compounds with oxamidate and related polyatomic bridging ligands», J. Chem. Soc. Dalton Trans. 1999, 1669-1676. |
| G. Aullon, G. Ujaque, A. Lledos and S. Alvarez, «Edge-sharing binuclear d8 complexes with XR bridges: Theoretical and structural database study of their molecular conformation», Chem. Eur. J. 1999, 5, 1391-1410. |
| S. Alvarez, A. A. Palacios and G. Aullon, «Ligand orientation effects on metal-metal, ligand-ligand and metal-ligand interactions», Coord. Chem. Rev. 1999, 185-6, 431-450. |
| P. Alemany, J. Llanos and S. Alvarez, «Tetrahedral d0 and d10 transition metal ions sharing edges in the solid state: electronic structure and bonding», J. Chem. Soc. Dalton Trans. 1999, 1235-1240. |
| A. A. Palacios, P. Alemany and S. Alvarez, «Electronic structure and bonding in tricoordinate amido complexes of transition metals», Inorg. Chem. 1999, 38, 707-715. |
| S. Marchal, V. Moreno, G. Aullon, S. Alvarez, M. Quiros, M. Font-Bardia and X. Solans, «Synthesis and study of trinuclear Pd(II) and Pt(II) complexes with 2-mercaptonicotinic acid – Crystal and molecular structure of [Pd3(mercaptonicotinic acid)3Cl3]», Polyhedron 1999, 18, 3675-3682. |
1998
| E. Ruiz, S. Alvarez and P. Alemany, «Theoretical search for new ferromagnetically coupled transition metal complexes», Chem. Commun. 1998, 2767-2768. |
| E. Ruiz and M. C. Payne, «One-dimensional intercalation compound 2HgS·SnBr2: Ab initio electronic structure calculations and molecular dynamics simulations», Chem. Eur. J. 1998, 4, 2485-2492. |
| E. Ruiz, J. Cano, S. Alvarez and P. Alemany, «Magnetic coupling in end-on azido-bridged transition metal complexes: A density functional study», J. Am. Chem. Soc. 1998, 120, 11122-11129. |
| Ibarz, E. Ruiz and S. Alvarez, «Electronic structure of host lattices for intercalation compounds: SnS2, SnSe2, ZrS2, and TaS2«, Chem. Mater. 1998, 10, 3422-3428. |
| Ibarz, E. Ruiz and S. Alvarez, «Theoretical study of the intercalation of cobaltocene in metal chalcogenides», J. Mater. Chem. 1998, 8, 1893-1900. |
| X. Y. Liu, F. Mota, P. Alemany, J. J. Novoa and S. Alvarez, «Association of two-coordinate copper(I) complexes: switching on and off Cu···Cu, ligand···ligand and Cu-ligand interactions», Chem. Commun. 1998, 1149-1150. |
| M. Llunell, S. Alvarez and P. Alemany, «Skutterudite vs. ReO3 structures for MX3 solids: electronic requirements», J. Chem. Soc. Dalton Trans. 1998, 1195-1200. |
| X. Y. Liu, A. A. Palacios, J. J. Novoa and S. Alvarez, «Framework bonding and coordination sphere rearrangement in the M2X2 cores of synthetic analogues of oxyhemocyanin and related Cu and Pt complexes», Inorg. Chem. 1998, 37, 1202-1212. |
| G. Aullon, D. Bellamy, L. Brammer, E. A. Bruton and A. G. Orpen, «Metal-bound chlorine often accepts hydrogen bonds», Chem. Commun. 1998, 653-654. |
| J. Cano, P. Alemany, S. Alvarez, M. Verdaguer and E. Ruiz, «Exchange coupling in oxalato-bridged copper(II) binuclear compounds: A density functional study», Chem. Eur. J.1998, 4, 476-484. |
| G. Aullon, G. Ujaque, A. Lledos, S. Alvarez and P. Alemany, «To bend or not to bend: Dilemma of the edge-sharing binuclear square planar complexes of d8 transition metal ions», Inorg. Chem. 1998, 37, 804-813. |
| J. Ribas, C. Diaz, R. Costa, J. Tercero, X. Solans, M. Font-Bardia and H. Stoeckli-Evans, «Synthesis and magnetic properties of four new (Cu-Ni)2 tetranuclear complexes of general formula [Cu(oxpn)Ni(μ-NCS)(H2O)(aa)]2(X)]2 (oxpn = N,N ‘-bis(3-aminopropyl)oxamide; aa = bidentate amine; X = ClO4– or PF6–). Ferro- and antiferromagnetic alternation», Inorg. Chem. 1998, 37, 233-239. |
| J. Cano, E. Ruiz, S. Alvarez and M. Verdaguer, «Spin density distribution in transition metal complexes: Some thoughts and hints», Comments Inorg. Chem. 1998, 20, 27-56. |
1997
| E. Ruiz, S. Alvarez, P. Alemany and R. A. Evarestov, «Electronic structure and properties of Cu2O», Phys. Rev. B 1997, 56, 7189-7196. |
| E. Ruiz, P. Alemany, S. Alvarez and J. Cano, «Structural modeling and magneto-structural correlations for hydroxo-bridged copper(II) binuclear complexes», Inorg. Chem.1997, 36, 3683-3688. |
| G. Aullon and S. Alvarez, «Pyramidality effect on metal-metal single bonds», J. Chem. Soc. Dalton Trans. 1997, 2681-2687. |
| G. Aullon and S. Alvarez, «Chain conformation and metal···metal contacts in dimers and stacks of d8-ML4 complexes: Electronic effects», Chem. Eur. J. 1997, 3, 655-664. |
| X. Y. Liu and S. Alvarez, «M2L6 complexes with triple Mo-Mo and W-W bonds: Molecular topology and inverted pyramidality effect», Inorg. Chem. 1997, 36, 1055-1060. |
| J. V. Cuevas, A. A. Palacios and S. Alvarez, «Electronic structure and bonding in the Hoppe anions [Fe2O5]6- and [Co2O4]4-«, New J. Chem. 1997, 21, 301-308. |
| A. Buljan, P. Alemany and E. Ruiz, «Electronic structure and dynamic properties of solid alkali cyanides», J. Phys. Chem. A1997, 101, 1393-1399. |
| E. Ruiz, P. Alemany, S. Alvarez and J. Cano, «Toward the prediction of magnetic coupling in molecular systems: Hydroxo- and alkoxo-bridged Cu(II) binuclear complexes», J. Am. Chem. Soc. 1997, 119, 1297-1303. |
| O. Rossell, M. Seco, G. Segales, S. Alvarez, M. A. Pellinghelli, A. Tiripicchio and D. deMontauzon, «Iron-gold (or -mercury) carbide clusters derived from [Fe6C(CO)16]2-. X-ray crystal structures of (NEt4)[Fe6C{AuPPh3}(CO)16] and [Fe4C{AuPPh3}(CO)11(NO)]», Organometallics 1997, 16, 236-245. |
| A. A. Palacios, P. Alemany, S. Alvarez and R. Hoffmann, «Electronic structure and bonding in BaNi2P4«, An. Quim. Int. Ed. 1997, 93, 385-393. |
1996
| G. Aullon, P. Alemany and S. Alvarez, «On the existence of a pyramidality effect in d8···d8 contacts. Theoretical study and structural correlation», Inorg. Chem. 1996, 35, 5061-5067. |
| M. Llunell, S. Alvarez, P. Alemany and R. Hoffmann, «Electronic structure, bonding, and electrical properties of MoNiP8«, Inorg. Chem. 1996, 35, 4683-4689. |
| E. Ruiz, D. R. Salahub and A. Vela, «Charge-transfer complexes: Stringent tests for widely used density functionals», J. Phys. Chem. 1996, 100, 12265-12276. |
| P. Román, C. Guzmán-Miralles, A. Luque, J. I. Beitia, J. Cano, F. Lloret, M. Julve and S. Alvarez, «Influence of the peripheral ligand atoms on the exchange interaction in oxalato-bridged nickel(II) complexes: An orbital model. Crystal structures and magnetic properties of (H3dien)2[Ni2(ox)5]·12H2O and [Ni2(dien)2(H2O)2(ox)]Cl-2«, Inorg. Chem. 1996, 35, 3741-3751. |
| K. Kadas, S. Alvarez, E. Ruiz and P. Alemany, «Structure of the non-polar (10-10) surfaces of AlN and α-SiC, a periodic Hartree-Fock study», Surf. Sci. 1996, 355, 167-176. |
| G. Aullon and S. Alvarez, «Axial bonding capabilities of square planar d8-ML4 complexes. Theoretical study and structural correlations», Inorg. Chem. 1996, 35, 3137-3144. |
| V. Zhukov, S. Alvarez and D. Novikov, «Electronic band structure of the magnetic layered semiconductors MPS3 (M=Mn, Fe and Ni)», J. Phys. Chem. Solids 1996, 57, 647-652. |
| M. Llunell, P. Alemany, S. Alvarez, V. P. Zhukov and A. Vernes, «Electronic structure and bonding in skutterudite-type phosphides», Phys. Rev. B 1996, 53, 10605-10609. |
| K. Kadas, S. Alvarez, E. Ruiz and P. Alemany, «Ab initio study of AlN and α-SiC (11-20) surface relaxation», Phys. Rev. B1996, 53, 4933-4938. |
| X. Solans, M. FontBardia, C. Lopez and S. Alvarez, «Anhydrous trans-(aniline)chlorobis(dimethylglyoximato)cobalt(III)», Acta Crystallogr. Sect. C 1996, 52, 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 Theory1996, 8, 359-394. |
1995
| V. P. Zhukov and S. Alvarez, «Electronic band structure and magnetic coupling in the chain compounds Ba2MnX3 (X=S, Se, Te)», New J. Chem. 1995, 19, 1227-1231. |
| E. Ruiz and S. Alvarez, «Theoretical-Study of Host····Guest Interactions in Clathrates with a Cd(CN)2 Host», Inorg. Chem. 1995, 34, 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. 1995, 117, 7169-7171. |
| E. Ruiz and S. Alvarez, «Host-Guest Interactions in the Pyrrole and Aniline Hofmann Clathrates – a Theoretical-Study», Inorg. Chem. 1995, 34, 3260-3269. |
| E. Ruiz and S. Alvarez, «Intercalation of Halogen Molecules in Alkali Fluoride Lattices – a Theoretical-Study», J. Am. Chem. Soc. 1995, 117, 2877-2883. |
| E. Ruiz and P. Alemany, «Electronic-Structure and Bonding in CaC2«, J. Phys. Chem. 1995, 99, 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. 1995, 34, 1159-1163. |
| E. Ruiz, J. J. Novoa and S. Alvarez, «Ab-Initio Study of the Intermolecular Interactions in the Hofmann Clathrates», J. Phys. Chem. 1995, 99, 2296-2306. |
| E. Ruiz, D. R. Salahub and A. Vela, «Defining the Domain of Density Functionals – Charge-Transfer Complexes», J. Am. Chem. Soc. 1995, 117, 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 1995, 465, 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. |