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Results: 921

Jordi Poater, Miquel Duran, Miquel Solà
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques
J. Comput. Chem., 2001, 22, 1666-1678
DOI: 10.1002/jcc.1122

Montserrat Cases, Miquel Duran, Jordi Mestres, Nazario Martín, Miquel Solà
Mechanism of the Addition Reaction of Alkyl Azides to [60]Fullerene and the Subsequent N
J. Org. Chem., 2001, 66, 433-442
DOI: 10.1021/jo0010431

Jordi Poater, Miquel Solà, Miquel Duran, Xavier Fradera
New Insights in Chemical Reactivity by Means of Electron Pairing Analysis
J. Phys. Chem. A, 2001, 105, 2052-2063
DOI: 10.1021/jp003655v

Jordi Poater, Miquel Solà, Miquel Duran, Xavier Fradera
Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction
J. Phys. Chem. A, 2001, 105, 6249-6257
DOI: 10.1021/jp0108364

Denis Jacquemin, Benoít Champagne, Eric A. Perpète, Josep M. Luis, Bernard Kirtman
Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ω_σ ;ω₁ ,ω₂ ) of a Prototype Push-Pull Polyene
J. Phys. Chem. A, 2001, 105, 9748-9755
DOI: 10.1021/jp011318w
Keywords: Ab initio theory, Computational chemistry, Nonlinear optical properties

Claudio Amovilli, FrancaMaria Floris, Miquel Solà, Jacopo Tomasi
Theoretical Study of the Proton Transfer between Water and [FeH(CO)₄ ]^– in Aqueous Solution and Relevance to the Water-Gas Shift Reaction Catalyzed by Iron Pentacarbonyl in the Condensed Phase
Organometallics, 2001, 20, 1310-1316
DOI: 10.1021/om000854s

Josep M. Luis, Miquel Duran, Bernard Kirtman
Field-induced coordinates for the determination ofdynamic vibrational nonlinear optical properties
The Journal of Chemical Physics, 2001, 115, 4473-4483
DOI: 10.1063/1.1390525
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Maricel Torrent, Miquel Solà, Gernot Frenking
Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance
Chem. Rev., 2000, 100, 439-494
DOI: 10.1021/cr980452i

Marta Forés, Miquel Duran, Miquel Solà
Substituent effects on the intramolecular proton transfer in the ground and lowest-lying singlet excited states of salicylaldimine
Chemical Physics, 2000, 260, 53-64
DOI: 10.1016/S0301-0104(00)00270-6

Josep M. Luis, Miquel Duran, Benoı̂t Champagne, Bernard Kirtman
Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
J. Chem. Phys., 2000, 113, 5203-
DOI: 10.1063/1.1290022
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties