Publications

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Results: 476

Gernot Frenking, Miquel Solà, Sergei F. Vyboishchikov
Chemical bonding in transition metal carbene complexes
Journal of Organometallic Chemistry, 2005, 690, 6178-6204
DOI: 10.1016/j.jorganchem.2005.08.054

Jordi Poater, Mariona Sodupe, Joan Bertran, Miquel Solà
Hydrogen bonding and aromaticity in the guaninecytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+)
Molecular Physics, 2005, 103, 163-173
DOI: 10.1080/00268920512331316238

Jordi Poater, Miquel Duran, Miquel Solà
Analysis of electronic delocalization in buckminsterfullerene (C60)
Int. J. Quantum Chem., 2004, 98, 361-366
DOI: 10.1002/qua.20071

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
The hardness profile as a tool to detect spurious stationary points in the potential energy surface
J. Chem. Phys., 2004, 120, 10914
DOI: 10.1063/1.1742793

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
J. Chem. Phys., 2004, 120, 6346
DOI: 10.1063/1.1667465

G. Theodoor de Jong, Miquel Solà, Lucas Visscher, F. Matthias Bickelhaupt
Ab initio benchmark study for the oxidative addition of CH[sub 4] to Pd: Importance of basis-set flexibility and polarization
J. Chem. Phys., 2004, 121, 9982
DOI: 10.1063/1.1792151

Xavier Fradera, Miquel Solà
Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory
J. Comput. Chem., 2004, 25, 439-446
DOI: 10.1002/jcc.10396

Montserrat Cases Amat, Gregory Van Lier, Miquel Solà, Miquel Duran, Paul Geerlings
Quantum Chemical Study of the Reactivity of C60HR and C60(CHR) Derivatives
J. Org. Chem., 2004, 69, 2374-2380
DOI: 10.1021/jo035652v

Tadeusz M. Krygowski, Krzysztof Ejsmont, Beata T. Stepień, MichałK. Cyrański, Jordi Poater, Miquel Solà
Relation between the Substituent Effect and Aromaticity
J. Org. Chem., 2004, 69, 6634-6640
DOI: 10.1021/jo0492113

Jordi Poater, Miquel Solà, Rosario G. Viglione, Riccardo Zanasi
Local Aromaticity of the Six-Membered Rings in Pyracylene. A Difficult Case for the NICS Indicator of Aromaticity
J. Org. Chem., 2004, 69, 7537-7542
DOI: 10.1021/jo048988t

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