Electronic Structure Group - Chronological list of publications

Created: 09 February 2012

Page 16 of 22

2008

J. Echeverria and S. Alvarez, "Application of Symmetry Operation Measures in Structural Inorganic Chemistry", Inorg. Chem. 2008, 47, 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. 2008, 29, 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. 2008, 121, 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 2008, 361, 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. 2008, 29, 2144-2153.

J. Cirera and E. Ruiz, "Exchange coupling in Cu^IIGd^III dinuclear complexes: A theoretical perspective", C. R. Chim. 2008, 11, 1227-1234.

V. Rosa, T. Aviles, G. Aullon, B. Covelo and C. Lodeiro, "A new bis(1-naphthylimino)acenaphthene compound and its Pd(II) and Zn(II) complexes: Synthesis, characterization, solid-state structures and density functional theory studies on the syn and anti isomers", Inorg. Chem. 2008, 47, 7734-7744.

B. Gillon, J. Larionova, E. Ruiz, Q. Nau, A. Goujon, F. Bonadio and S. Decurtins, "Experimental and theoretical study of the spin ground state of the high-spin molecular cluster [Ni^II{Ni^II(CH₃OH)₃}₈(μ-CN)₃₀{W^V(CN)₃}₆]·15CH₃OH by polarised neutron diffraction and density functional theory calculations", Inorg. Chim. Acta 2008, 361, 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 2008, 27, 2519-2528.

D. Casanova, M. Head-Gordon, J., "The spin-flip extended single excitation configuration interaction method", Chem. Phys. 2008, 129, 64104.

S. Thakurta, J. Chakraborty, G. Rosair, J. Tercero, M. S. El Fallah, E. Garribba and S. Mitra, "Synthesis of two new linear trinuclear Cu^II complexes: Mechanism of magnetic coupling through hybrid B3LYP functional and CShM studies", Inorg. Chem. 2008, 47, 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. 2008, 47, 6322-6328.

E. Ruiz, "Exchange coupling constants using density functional theory: The M0X suite", Chem. Phys. Lett. 2008, 460, 336-338.

E. Ruiz, T. Cauchy, J. Cano, R. Costa, J. Tercero and S. Alvarez, "Magnetic structure of the large-spin Mn₁₀ and Mn₁₉ complexes: A theoretical complement to an experimental milestone", J. Am. Chem. Soc. 2008, 130, 7420-7426.

M. Llunell, P. Alemany and J. M. Bofill, "Conformational analysis of molecular machines: Internal rotation and enantiomerization in triptycyl[3]helicene", Chemphyschem 2008, 9, 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. 2008, 47, 4648-4655.

W. Canon-Mancisidor, E. Spodine, D. Venegas-Yazigi, D. Rojas, J. Manzur and S. Alvarez, "Electrochemical behavior of copper complexes with substituted polypyridinic ligands: An experimental and theoretical study", Inorg. Chem. 2008, 47, 3687-3692.

D. Casanova, Y. M. Rhee, M. Head-Gordon, J., "Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction", Chem. Phys., 2008, 128, 164106.

J. Cirera, E. Ruiz and S. Alvarez, "Stereochemistry and spin state in four-coordinate transition metal compounds", Inorg. Chem. 2008, 47, 2871-2889.

R. Casasus, E. Climent, M. D. Marcos, R. Martinez-Manez, F. Sancenon, J. Soto, P. Amoros, J. Cano and E. Ruiz, "Dual aperture control on pH- and anion-driven supramolecular nanoscopic hybrid gate-like ensembles", J. Am. Chem. Soc. 2008, 130, 1903-1917.

C. Loose, E. Ruiz, B. Kersting and J. Kortus, "Magnetic exchange interaction in triply bridged dinickel(II) complexes", Chem. Phys. Lett. 2008, 452, 38-43.

M. Pinsky, D. Casanova, P. Alemany, S. Alvarez, D. Avnir, C. Dryzun, Z. Kizner, A. Sterkin. "Symmetry Operation Measures". J. Comput. Chem. 2008, 29, 190-197.

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 2008, 27, 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. 2008, 130, 576-585.

S. Alvarez, "Music of the elements", New J. Chem. 2008, 32, 571-580.

A. Ruiz-Martínez, D. Casanova, S. Alvarez. "Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds". Chem. Eur. J. 2008, 14, 1291-1303

C. Aronica, Y. Chumakov, E. Jeanneau, D. Luneau, P. Neugebauer, A. L. Barra, B. Gillon, A. Goujon, A. Cousson, J. Tercero and E. Ruiz, "Structure, Magnetic Properties, Polarized Neutron Diffraction, and Theoretical Study of a Copper(II) Cubane", Chem. Eur. J. 2008, 14, 9540-9548.

J. Echeverría, D. Casanova, M. Llunell, P. Alemany, S. Alvarez. "Molecules and Crystals with Both Icosahedral and Cubic Symmetry". Chem. Commun., 2008, Feature Article, 2717-2725.

E. Ruiz, J. Cirera, J. Cano, S. Alvarez, C. Loose and J. Kortus, "Can large magnetic anisotropy and high spin really coexist?" Chem. Commun. 2008, 52-54.

D. Maganas, P. Kyritsis, G. Aullon and S. Alvarez, "Ligands that enforce unnatural stereospinomers", Dalton Trans. 2008, 2235-2237.

J. Cano, T. Cauchy, E. Ruiz, C. J. Milios, C. C. Stoumpos, T. C. Stamatatos, S. P. Perlepes, G. Christou and E. K. Brechin, "On the origin of ferromagnetism in oximato-based [Mn₃O]⁷⁺ triangles", Dalton Trans. 2008, 234-240.

A. Ruiz-Martínez, D. Casanova, S. Alvarez. "Polyhedral Structures with an Odd Number of Vertices: Nine-atom Clusters and Supramolecular Architectures". Dalton Trans., 2008, 2583-2591

B. Cordero, V. Gomez, A. E. Platero-Prats, M. Reves, J. Echeverria, E. Cremades, F. Barragan and S. Alvarez, "Covalent radii revisited", Dalton Trans. 2008, 2832-2838.