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Results: 1193

Robert Ponec, Eloy Ramos-Cordoba, Pedro Salvador
Bonding Quandary in the [Cu3S2]3+ Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin
J. Phys. Chem. A, 2013, 117, 1975-1982
DOI: 10.1021/jp309295r

Majid El-Hamdi, Miquel Solà, Gernot Frenking, Jordi Poater
Comparison between Alkalimetal and Group 11 Transition Metal Halide and Hydride Tetramers: Molecular Structure and Bonding
J. Phys. Chem. A, 2013, 117, 8026-8034
DOI: 10.1021/jp4051403

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

Emili Besalú, Ramon Carbó-Dorca
Softened electrostatic molecular potentials
Journal of Molecular Graphics and Modelling, 2013, 39, 39-49
DOI: 10.1016/j.jmgm.2012.10.006

Lluís Armangué, Miquel Solà, Marcel Swart
Nuclear magnetic resonance shieldings of water clusters: is it possible to reach the complete basis set limit by extrapolation?
Molecular Physics, 2013, 111, 1332-1344
DOI: 10.1080/00268976.2013.793832

Marcel Swart, F. Matthias Bickelhaupt
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 ® CH4+H−
Molecules, 2013, 18, 7726-7738
DOI: 10.3390/molecules18077726

Daniel A. Horke, Quansong Li, Lluís Blancafort, Jan R. R. Verlet
Ultrafast above-threshold dynamics of the radical anion of a prototypical quinone electron-acceptor
Nature Chem, 2013, 5, 711-717
DOI: 10.1038/NCHEM.1705

Olaf Cussó, Isaac Garcia-Bosch, David Font, Xavi Ribas, Julio Lloret-Fillol, Miquel Costas
Highly Stereoselective Epoxidation with HO2 Catalyzed by Electron-Rich Aminopyridine Manganese Catalysts
Org. Lett., 2013, 15, 6158-6161
DOI: 10.1021/ol403018x

Sandra Brun, Óscar Torres, Anna Pla-Quintana, Anna Roglans, Richard Goddard, Klaus-Richard Pörschke
Nickel(0) Complexes of Acyclic Polyunsaturated Aza Ligands
Organometallics, 2013, 32, 1710-1720
DOI: 10.1021/om301160m

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