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Results: 921

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

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

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

Majid El-Hamdi, Ouissam El Bakouri El Farri, Pedro Salvador, BenAli Abdelouahid, MohamedSoussi El Begrani, Jordi Poater, Miquel Solà
Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4 H4 )(PH3 )2 Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)
Organometallics, 2013, 32, 4892-4903
DOI: 10.1021/om400629w

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

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