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Results: 1867

Erik Díaz-Cervantes, Jordi Poater, Juvencio Robles, Marcel Swart, Miquel Solà
Unraveling the origin of the relative stabilities of group 14 M 2N2 2+ (M, N = C, Si, Ge, Sn, and Pb) isomer clusters
J. Phys. Chem. A, 2013, 117, 10462-10469
DOI: 10.1021/jp406071d

Sudip Pan, Miquel Solà, Pratim K. Chattaraj
On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions
J. Phys. Chem. A, 2013, 117, 1843-1852
DOI: 10.1021/jp312750n

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

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