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Results: 777

Jordi Poater, Mariona Sodupe, Joan Bertran, Miquel Solà
Hydrogen bonding and aromaticity in the guaninecytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+)
Molecular Physics, 2005, 103, 163-173
DOI: 10.1080/00268920512331316238

David Hugas, Sílvia Simon, Miquel Duran
MH⋅sHX Dihydrogen Bond with M≡Li, Na and X≡F, Cl, Br: A CP-Corrected PES Calculation and an AIM Analysis
Struct Chem, 2005, 16, 257-263
DOI: 10.1007/s11224-005-4456-7
Keywords: Ab initio theory, Chemical bonding, Computational chemistry

Belén Blanco, Jesper Christensen, Ignasi Maurel, Roser Pleixats, Anna Serra, Anna Pla-Quintana, Anna Roglans, Jordi Benet-Buchholz
Preparation of Nitrogen-Containing 25-Membered Pentaolefinic Macrocycles: (E ,E ,E ,E ,E )-1,6,11,16,21-Penta(arylsulfonyl)-1,6,11,16,21-pentaazacyclopentacosa-3,8,13,18,23-pentaenes
Synthesis, 2005, 2005, 374-380
DOI: 10.1055/s-2004-834938

Judit Masllorens, Marcial Moreno-Mañas, Anna Roglans
Preparation of 15-membered unsaturated N–H containing azamacrocycles and their differential coordination with Pd(0) and Pd(II)
Tetrahedron, 2005, 61, 10105-10112
DOI: 10.1016/j.tet.2005.08.013

Miquel Torrent-Sucarrat, Josep M. Luis, Bernard Kirtman
Variational calculation of vibrational linear and nonlinear optical properties
The Journal of Chemical Physics, 2005, 122, 204108-
DOI: 10.1063/1.1909031
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Anna Pla-Quintana, Anna Roglans
15-Membered triolefinic macrocycles, their coordination chemistry with transition metals, and the catalytic properties of their palladium metal complexes. A review.
Arkivoc, 2004, 2004, 109-129
DOI: 10.3998/ark.5550190.0005.414
Keywords: Catalysis, Cross-coupling reactions, Organometallics

David Hugas, Sílvia Simon, Miquel Duran
Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems
Chem. Phys. Lett., 2004, 386, 373-376
10.1016/j.cplett.2004.01.083
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Antoni Llobet, Ester Masllorens, Montserrat Rodríguez, Anna Roglans, Jordi Benet-Buchholz
Syntheses, Structures and Redox Properties of New Macrocyclic Triazatriolefinic Pd0 Complexes and Their Polypyrrole Modified Electrodes− Application to Heterogeneous Catalytic Suzuki Cross-Coupling Reactions
Eur. J. Inorg. Chem., 2004, 2004, 1601-1610
DOI: 10.1002/ejic.200300724

Xavier Sala, Albert Poater, Isabel Romero, Montserrat Rodríguez, Antoni Llobet, Xavier Solans, Teodor Parella, Teresa M. Santos
Synthesis, Structure, and Redox Properties of a New Aqua Ruthenium Complex Containing the Tridentate [9]aneS3 and the Didentate 1,10-Phenanthroline Ligands
Eur. J. Inorg. Chem., 2004, 2004, 612-618
DOI: 10.1002/ejic.200300137

Jordi Poater, Miquel Duran, Miquel Solà
Analysis of electronic delocalization in buckminsterfullerene (C60)
Int. J. Quantum Chem., 2004, 98, 361-366
DOI: 10.1002/qua.20071

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