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Lluís Blancafort, Michael A. Robb
Key Role of a Threefold State Crossing in the Ultrafast Decay of Electronically Excited Cytosine
J. Phys. Chem. A, 2004, 108, 10609-10614
DOI: 10.1021/jp045985b

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

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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
Keywords: Molecular similarity

Jordi Poater, Isidoro García-Cruz, Francesc Illas, Miquel Solà
Discrepancy between common local aromaticity measures in a series of carbazole derivativesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.
Phys. Chem. Chem. Phys., 2004, 6, 314-318
DOI: 10.1039/b309965b

Sílvia Simon, Mariona Sodupe, Joan Bertran
Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis
Theor Chem Acc, 2004, 111, 217-222
DOI: 10.1007/s00214-003-0523-6
OpenAccess: –
Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms