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Results: 1412

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

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

KevinD. Koehntop, Jan-Uwe Rohde, Miquel Costas, Lawrence Que Jr.
XAS characterization of end-on and side-on peroxoiron(iii) complexes of the neutral pentadentate N-donor ligand N-methyl-N,N?,N?-tris(2-pyridylmethyl)ethane-1,2-diamine
Dalton Trans., 2004, 0, 3191-3198
DOI: 10.1039/b409727k

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

Miquel Costas, Carmen Anda, Antoni Llobet, Teodor Parella, Helen Stoeckli Evans, Elena Pinilla
Synthesis, Structure and Hydrolytic Properties of a Family of New Zn Complexes Containing Hexaazamacrocyclic Ligands
Eur. J. Inorg. Chem., 2004, 2004, 857-865
DOI: 10.1002/ejic.200300381

Ramon Carbó-Dorca
Discussion on the variable Wolfsberg-Helmholtz parameter, a new simplified Löwdin transformation and the characteristic structure of the transformed EHT Hamiltonian matrices
Int. J. Quantum Chem., 2004, 98, 26-32
DOI: 10.1002/qua.20011
Keywords: Molecular similarity

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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