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Results: 1431

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

Sílvia Simon, Adrià Gil, Mariona Sodupe, Juan Bertrán
Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study
Journal of Molecular Structure: THEOCHEM, 2005, 727, 191-197
DOI: 10.1016/j.theochem.2005.02.053
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms

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

Miquel Duran, Miquel Solà, Emili Besalú
Introduction
Journal of Molecular Structure: THEOCHEM, 2005, 727, XIII
DOI: 10.1016/j.theochem.2005.05.012

Judit Masllorens, Sandrine Bouquillon, Anna Roglans, Françoise Hénin, Jacques Muzart
The Heck-type arylation of allylic alcohols with arenediazonium salts
Journal of Organometallic Chemistry, 2005, 690, 3822-3826
DOI: 10.1016/j.jorganchem.2005.05.020

Gernot Frenking, Miquel Solà, Sergei F. Vyboishchikov
Chemical bonding in transition metal carbene complexes
Journal of Organometallic Chemistry, 2005, 690, 6178-6204
DOI: 10.1016/j.jorganchem.2005.08.054

Pau Nolis, Anna Roglans, Teodor Parella
Measurement of coupling constants in symmetrical spin systems using a full multiple-step cross-polarization-driven NMR pulse scheme
Magn. Reson. Chem., 2005, 43, 979-984
DOI: 10.1002/mrc.1670

Jordi Poater, Mariona Sodupe, Joan Bertran, Miquel Solà
Hydrogen bonding and aromaticity in the guaninecytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+)
Molecular Physics, 2005, 103, 163-173
DOI: 10.1080/00268920512331316238

Martin J. Paterson, Michael J. Bearpark, Michael A. Robb, Lluís Blancafort, Graham A. Worth
Conical intersections: A perspective on the computation of spectroscopic JahnTeller parameters and the degenerate intersection space
Phys. Chem. Chem. Phys., 2005, 7, 2100-2115
DOI: 10.1039/b416538a

Vincenzo Barone, Francesca De Rienzo, Emma Langella, M. Cristina Menziani, Nadia Rega, Marco Sola
A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants
Proteins, 2005, 62, 262-269
DOI: 10.1002/prot.20772

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