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Results: 874

Cristina Butchosa, Sílvia Simon, Lluís Blancafort, Alexander A. Voityuk
MS-CASPT2 Study of Hole Transfer in GuanineIndole Complexes Using the Generalized MullikenHush Method: Effective Two-State Treatment
J. Phys. Chem. B, 2012, 116, 7815-7820
DOI: 10.1021/jp303675h

Carles Curutchet, Alexander A. Voityuk
Distance Dependence of Triplet Energy Transfer in Water and Organic Solvents: A QM/MD Study
J. Phys. Chem. C, 2012, 116, 22179-22185
DOI: 10.1021/jp306280y

Xavier Bantreil, Albert Poater, César A. Urbina-Blanco, Yannick D. Bidal, Laura Falivene, Rebecca A. M. Randall, Luigi Cavallo, Alexandra M. Z. Slawin, Catherine S. J. Cazin
Synthesis and Reactivity of Ruthenium Phosphite Indenylidene Complexes
Organometallics, 2012, 31, 7415-7426
DOI: 10.1021/om300703p

Marina Lamberti, George C. Fortman, Albert Poater, Julie Broggi, Alexandra M. Z. Slawin, Luigi Cavallo, Steven P. Nolan
Coordinatively Unsaturated Ruthenium Complexes As Efficient Alkyne–Azide Cycloaddition Catalysts
Organometallics, 2012, 31, 756-767
DOI: 10.1021/om2012425

Thomas Rünzi, Ulrich Tritschler, Philipp Roesle, Inigo Göttker-Schnetmann, Heiko M. Möller, Lucia Caporaso, Albert Poater, Luigi Cavallo, Stefan Mecking
Activation and Deactivation of Neutral Palladium(II) Phosphinesulfonato Polymerization Catalysts
Organometallics, 2012, 31, 8388-8406
DOI: 10.1021/om300969d

Jordi Casanovas, David Aradilla, Jordi Poater, Miquel Solà, Francesc Estrany, Carlos Alemán
Properties of poly(3-halidethiophene)s
Phys. Chem. Chem. Phys., 2012, 14, 10050-10062
DOI: 10.1039/c2cp40436b

Alexander A. Voityuk
Electronic coupling for charge transfer in donor–bridge–acceptor systems. Performance of the two-state FCD model
Phys. Chem. Chem. Phys., 2012, 14, 13789-13793
DOI: 10.1039/c2cp40579b

Rafael Islas, Jordi Poater, Eduard Matito, Miquel Solà
Molecular structures of M2N22 (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
Phys. Chem. Chem. Phys., 2012, 14, 14850-14859
DOI: 10.1039/c2cp42210g

Nick Sablon, Frank De Proft, Miquel Solà, Paul Geerlings
The linear response kernel of conceptual DFT as a measure of aromaticity
Phys. Chem. Chem. Phys., 2012, 14, 3960-3967
DOI: 10.1039/c2cp23372j

Alexander A. Voityuk
Drug Design Strategies : Computational Techniques and Applications (Chapter 5)
RSC Drug Discovery, 2012, , 107-119
DOI: 10.1039/9781849733403-00107

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