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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

Martin J. Paterson, Michael A. Robb, Lluís Blancafort, Anthony D. DeBellis
Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical Intersection Parallel to Excited State Intramolecular Proton Transfer (ESIPT) in o-Hydroxyphenyl-(1,3,5)-triazine
J. Phys. Chem. A, 2005, 109, 7527-7537
DOI: 10.1021/jp051108+

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

Alexander A. Voityuk
Are Radical Cation States Delocalized over GG and GGG Hole Traps in DNA?
J. Phys. Chem. B, 2005, 109, 10793-10796
DOI: 10.1021/jp050985c

Alexander A. Voityuk
Electronic Couplings in DNA π-Stacks:  Multistate Effects
J. Phys. Chem. B, 2005, 109, 17917-17921
DOI: 10.1021/jp052783m

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

Pau Nolis, Anna Roglans, Teodor Parella
IFSERF, an isotope-filtered SERF experiment for the precise measurement of proton–proton coupling constants between chemically equivalent protons
Journal of Magnetic Resonance, 2005, 173, 305-309
DOI: 10.1016/j.jmr.2004.11.029

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

J.M. Barroso, Emili Besalú
Design of experiments applied to QSAR: ranking a set of compounds and establishing a statistical significance test
Journal of Molecular Structure: THEOCHEM, 2005, 727, 89-96
DOI: 10.1016/j.theochem.2005.02.051

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