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Results: 1164

Maja Gruden-Pavlovic, 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

Huiliang Wang, Jianguo Mei, Peng Liu, Kristin Schmidt, Gonzalo Jiménez-Osés, Sílvia Osuna, Lei Fang, Christopher J. Tassone, Arjan Pieter Zoombelt, Anatoliy N. Sokolov, Kendall N. Houk, Michael F. Toney, Zhenan Bao
Scalable and Selective Dispersion of Semiconducting Arc-Discharged Carbon Nanotubes by Dithiafulvalene/Thiophene Copolymers for Thin Film Transistors
ACS Nano, 2013, 7, 2659-2668
DOI: 10.1021/nn4000435

Irene Prat, David Font, Anna Company, Kathrin Junge, Xavi Ribas, Matthias Beller, Miquel Costas
Fe(PyTACN)-Catalyzed cis-Dihydroxylation of Olefins with Hydrogen Peroxide
Adv. Synth. Catal., 2013, 355, 947-956
DOI: 10.1002/adsc.201200938

Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep M. Luis, Miquel Solà
Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes
Angew. Chem. Int. Ed., 2013, 52, 9275-9278
DOI: 10.1002/anie.201303636

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