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Results: 1412

Jordi Poater, Marcel Swart, F. Matthias Bickelhaupt, Célia Fonseca Guerra
B-DNA Structure and Stability: The Role of Hydrogen Bonding, π-π Stacking Interactions, Twist-Angle, and Solvation
Org. Biomol. Chem., 2014, 12, 4691-4700
DOI: 10.1039/c4ob00427b

Rafael Islas, Jordi Poater, Miquel Solà
Analysis of the Aromaticity of Five-Membered Heterometallacycles Containing Os, Ru, Rh, and Ir
Organometallics, 2014, 33, 1762-1773
DOI: 10.1021/om500119c

Eva Pump, Albert Poater, Michaela Zirngast, Ana Torvisco, Roland Fischer, Luigi Cavallo, Christian Slugovc
Impact of Electronic Modification of the Chelating Benzylidene Ligand in cis-Dichloro-Configured Second-Generation Olefin Metathesis Catalysts on Their Activity
Organometallics, 2014, 33, 2806-2813
DOI: 10.1021/om500315t

Maja Gruden-Pavlović, Stepan Stepanovic, Marko Peric, Mireia Güell, Marcel Swart
Density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
Phys. Chem. Chem. Phys., 2014, 16, 14514-14522
DOI: 10.1039/c3cp55488k

Cristina Butchosa, Sílvia Simon, Lluís Blancafort, Alexander A. Voityuk
On the performance of the Kohn–Sham orbital approach in the calculation of electron transfer parameters. The three state model
Phys. Chem. Chem. Phys., 2014, 16, 17154-17162
DOI: 10.1039/c4cp02117g

Samantha Jenkins, Lluís Blancafort, Steven R. Kirk, Michael J. Bearpark
The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective
Phys. Chem. Chem. Phys., 2014, 16, 7115-7126
DOI: 10.1039/c4cp00003j

Eloy Ramos-Cordoba, Pedro Salvador
Diradical character from the local spin analysis
Phys. Chem. Chem. Phys., 2014, 16, 9565-9571
DOI: 10.1039/C4CP00939H

Alexander A. Voityuk, R. A. Marcus, M. E. Michel-Beyerle
On the mechanism of photoinduced dimer dissociation in the plant UVR8 photoreceptor
Proceedings of the National Academy of Sciences, 2014, 111, 5219-5224
DOI: 10.1073/pnas.1402025111

Xavi Ribas, Imma Güell
Cu(I)/Cu(III) catalytic cycle involved in Ullmann-type cross-coupling reactions
Pure Appl. Chem., 2014, 86, 345-360
DOI: 10.1515/pac-2013-1104

Emili Besalú, Mar Castellanos, Juan M. Sanchez
Sequential discriminant classification of environments with different levels of exposure to tobacco smoke
Science of The Total Environment, 2014, 490, 899-904
DOI: 10.1016/j.scitotenv.2014.05.093

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