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Results: 1439

Jordi Poater, Miquel Solà, A. Rimola, L. Rodríguez-Santiago, M. Sodupe
Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods
J. Phys. Chem. A, 2004, 108, 6072-6078
DOI: 10.1021/jp0487657

Pedro Salvador, J. J. Dannenberg
Dependence upon basis sets of trans hydrogen-bond 13C- 15N 3-bond and other scalar J-couplings in amide dimers used as peptide models. A density functional theory study
J. Phys. Chem. B, 2004, 108, 15370-15375
DOI: 10.1021/jp0480955

Patrick Bultinck, Ramon Carbó-Dorca
A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions
Journal of Mathematical Chemistry, 2004, 36, 191-200
DOI: 10.1023/B:JOMC.0000038793.21806.65
Keywords: Molecular similarity

Ramon Carbó-Dorca, Patrick Bultinck
A General Procedure to Obtain Quantum Mechanical Charge and Bond Order Molecular Parameters
Journal of Mathematical Chemistry, 2004, 36, 201-210
DOI: 10.1023/B:JOMC.0000044219.02356.be
Keywords: Molecular similarity

Ramon Carbó-Dorca, Patrick Bultinck
Quantum Mechanical Basis for Mulliken Population Analysis
Journal of Mathematical Chemistry, 2004, 36, 231-239
DOI: 10.1023/B:JOMC.0000044221.23647.20
Keywords: Molecular similarity

Ramon Carbó-Dorca
Non-linear Terms & Variational Approach in Quantum QSPR
Journal of Mathematical Chemistry, 2004, 36, 241-260
DOI: 10.1023/B:JOMC.0000044222.02974.ef
Keywords: Molecular similarity

Emili Besalú, J. V. de Julián-Ortiz
Equivalence of the Pecka–Ponec Correlation Probability and the Statistical F Significance for MLR Models
Journal of Mathematical Chemistry, 2004, 36, 361-363
DOI: 10.1023/B:JOMC.0000044523.96357.49

Ramon Carbó-Dorca
Heisenberg’s Relations in Discrete N-Dimensional Parameterized Metric Vector Spaces
Journal of Mathematical Chemistry, 2004, 36, 41-54
DOI: 10.1023/B:JOMC.0000034932.49577.9a
Keywords: Molecular similarity

Marcial Moreno-Mañas, Roser Pleixats, Rosa M. Sebastián, Adelina Vallribera, Anna Roglans
Organometallic chemistry of 15-membered tri-olefinic macrocycles: catalysis by palladium(0) complexes in carbon–carbon bond-forming reactions
Journal of Organometallic Chemistry, 2004, 689, 3669-3684
DOI: 10.1016/j.jorganchem.2004.05.024

Judit Masllorens, Anna Roglans, Marcial Moreno-Mañas, Teodor Parella
Novel Homo- and Heterobimetallic Palladium(0) and Platinum(0) Complexes of Olefinic Mono-, Bis-, and Tris-macrocyclic Ligands
Organometallics, 2004, 23, 2533-2540
DOI: 10.1021/om049967s

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