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. 199920, 1391-1400.
S. Alvarez, «Bonding and stereochemistry of three-coordinated transition metal compounds», Coord. Chem. Rev.1999193-5, 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 1999103, 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. 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.
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.

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. 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.
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.
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.

1997

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.

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. 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.

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. 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.