Results: 134
Jordi Poater, Miquel Duran, Miquel Solà, Bernard Silvi
Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches
Chem. Rev., 2005, 105, 3911-3947
DOI: 10.1021/cr030085x
Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, Miquel Solà
Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
J Chem Sci, 2005, 117, 549-554
DOI: 10.1007/BF02708361
Eduard Matito, Miquel Duran, Miquel Solà
The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
J. Chem. Phys., 2005, 122, 014109
DOI: 10.1063/1.1824895
Sergei F. Vyboishchikov, Pedro Salvador, Miquel Duran
Density functional energy decomposition into one- and two-atom contributions
J. Chem. Phys., 2005, 122, 244110
DOI: 10.1063/1.1935511
Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, Miquel Solà
Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for Nontotally Symmetric Vibrations to Non–Conjugated Organic Molecules
J. Phys. Chem. A, 2005, 109, 615-621
DOI: 10.1021/jp0470804
Eduard Matito, Jordi Poater, Miquel Solà, Miquel Duran, Pedro Salvador
Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders
J. Phys. Chem. A, 2005, 109, 9904-9910
DOI: 10.1021/jp0538464
Eduard Matito, Miquel Solà, Miquel Duran, Jordi Poater
Comment on the Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues
J. Phys. Chem. B, 2005, 109, 7591-7593
DOI: 10.1021/jp048033e
Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases
Journal of Molecular Structure: THEOCHEM, 2005, 727, 139-148
DOI: 10.1016/j.theochem.2005.02.018
Eduard Matito, Jordi Poater, Miquel Duran, Miquel Solà
An analysis of the changes in aromaticity and planarity along the reaction path of the simplest DielsAlder reaction. Exploring the validity of different indicators of aromaticity
Journal of Molecular Structure: THEOCHEM, 2005, 727, 165-171
DOI: 10.1016/j.theochem.2005.02.020
Miquel Duran, Miquel Solà, Emili Besalú
Introduction
Journal of Molecular Structure: THEOCHEM, 2005, 727, XIII
DOI: 10.1016/j.theochem.2005.05.012