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Results: 1431

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

Robert Ponec, Patrick Bultinck, SofieVan Damme, Ramon Carbó-Dorca, Dean J. Tantillo
Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
Theor Chem Acc, 2005, 113, 205-211
DOI: 10.1007/s00214-004-0625-9
Keywords: Molecular similarity

Francesc Giralt, G. Espinosa, A. Arenas, J. Ferre-Gine, L. Amat, X. Gironés, R. Carbó-Dorca, Y. Cohen
Estimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers
AIChE J., 2004, 50, 1315-1343
DOI: 10.1002/aic.10116
Keywords: Molecular similarity

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

Miquel Costas, Mark P. Mehn, Michael P. Jensen, Lawrence Que
Dioxygen Activation at Mononuclear Nonheme Iron Active Sites:  Enzymes, Models, and Intermediates
Chem. Rev., 2004, 104, 939-986
DOI: 10.1021/cr020628n

István Mayer, Pedro Salvador
Overlap populations, bond orders and valences for fuzzy atoms
Chemical Physics Letters, 2004, 383, 368-375
DOI: 10.1016/j.cplett.2003.11.048

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