Results: 874
Zexing Cao, Miquel Solà, Hui Xian, Miquel Duran, Qianer Zhang
Density functional theory study of the structures and stabilities of CuO and CuO3
Int. J. Quant. Chem., 2001, 81, 162-168
DOI: 10.1002/1097-461X(2001)81:2<162::AID-QUA8>3.0.CO;2-A
Luigi Cavallo, Miquel Solà
A Theoretical Study of Steric and Electronic Effects in the Rhodium-Catalyzed Carbonylation Reactions
J. Am. Chem. Soc., 2001, 123, 12294-12302
DOI: 10.1021/ja016468z
Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations
J. Am. Chem. Soc., 2001, 123, 7951-7952
DOI: 10.1021/ja015737i
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(−ωσ ;ω1 ,ω2 ) of a Prototype Push-Pull Polyene
J. Phys. Chem. A, 2001, 105, 9748-9755
DOI: 10.1021/jp011318wKeywords: 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: 10.1063/1.1390525Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties