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Results: 472

Majid El-Hamdi, Jordi Poater, F. Matthias Bickelhaupt, Miquel Solà
X2Y2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)
Inorg. Chem., 2013, 52, 2458-2465
DOI: 10.1021/ic3023503

Lydia Vaquer, Albert Poater, Jonathan De Tovar, Jordi García-Antón, Miquel Solà, Antoni Llobet, Xavier Sala
Ruthenium Complexes with Chiral Bis-Pinene Ligands: an Array of Subtle Structural Diversity
Inorg. Chem., 2013, 52, 4985-4992
DOI: 10.1021/ic302678b

Marc Garcia-Borràs, Miquel Solà, David Lauvergnat, Heribert Reis, Josep M. Luis, Bernard Kirtman
A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions
J. Chem. Theory Comput., 2013, 9, 520-532
DOI: 10.1021/ct300805p

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

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

David Zanuy, Bruno Teixeira-Dias, Luis J. del Valle, Jordi Poater, Miquel Solà, Carlos Alemán
Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases
RSC Adv., 2013, 3, 2639-2649
DOI: 10.1039/c2ra22640e

Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
Metalloaromaticity
WIREs Comput Mol Sci, 2013, 3, 105-122
DOI: 10.1002/wcms.1115

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