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Results: 509

ChristopherJ. Lech, AnhTuân Phan, Maria-Elisabeth Michel-Beyerle, Alexander A. Voityuk
Electron-Hole Transfer in G-Quadruplexes with Different Tetrad Stacking Geometries: A Combined QM and MD Study
J. Phys. Chem. B, 2013, 117, 9851-9856
DOI: 10.1021/jp404788t

Alexander A. Voityuk
Estimation of Electronic Coupling for Photoinduced Charge Separation and Charge Recombination Using the Fragment Charge Difference Method
J. Phys. Chem. C, 2013, 117, 2670-2675
DOI: 10.1021/jp311891h

Yevhen Horbatenko, Sergei F. Vyboishchikov
Dynamic Behavior of Hydrogen in Transition Metal Bis(silyl) Hydride Complexes
Organometallics, 2013, 32, 514-526
DOI: 10.1021/om300981y

Albert Poater, Sai Vikrama Chaitanya Vummaleti, Luigi Cavallo
Catalytic Role of Nickel in the Decarbonylative Addition of Phthalimides to Alkynes
Organometallics, 2013, 32, 6330-6336
DOI: 10.1021/om400693v

Alexander A. Voityuk
Effects of dynamic disorder on exciton delocalization and photoinduced charge separation in DNA
Photochem. Photobiol. Sci., 2013, 12, 1303-1309
DOI: 10.1039/c2pp25389e

Frank H. Wallrapp, Alexander A. Voityuk, Victor Guallar, Qiang Cui
In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase – Cytochrome c
PLoS Comput Biol, 2013, 9, e1002990
DOI: 10.1371/journal.pcbi.1002990

Albert Poater, Laura Falivene, César A. Urbina-Blanco, Simone Manzini, Steven P. Nolan, Luigi Cavallo
Steric Maps to Evaluate the Role of Steric Hindrance on the IPr NHC Ligand
Procedia Computer Science, 2013, 18, 845-854
DOI: 10.1016/j.procs.2013.05.249

Marcel Swart, Sílvia Osuna, Marc Garcia-Borràs, Josep M. Luis and Miquel Solà
Regioselectividad en fullerenos, una visión computacional; Regioselectivity in fullerenes, a computational view
RSEQ, 2013, 109, 11-19
DOI: RSEQ

Ouissam El Bakouri, Martí Fernández, Sandra Brun, Anna Pla-Quintana, Anna Roglans
A simple catalytic system based on PdCl2(CH3CN)2 in water for cross-coupling reactions using diazonium salts
Tetrahedron, 2013, 69, 9761-9765
DOI: 10.1016/j.tet.2013.09.010

Albert Poater, Luigi Cavallo
Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2
Theor Chem Acc, 2013, 132, 1336
DOI: 10.1007/s00214-013-1336-x

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