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Results: 874

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties
J. Chem. Phys., 2002, 116, 5363
DOI: 10.1063/1.1453953

Xavier Fradera, Miquel Solà
Electron localization and delocalization in open-shell molecules
J. Comput. Chem., 2002, 23, 1347-1356
DOI: 10.1002/jcc.10141

M. Mas-Torrent, R. A. Rodríguez-Mias, Miquel Solà, M. A. Molins, M. Pons, J. Vidal-Gancedo, J. Veciana, C. Rovira
Isolation and Characterization of Four Isomers of a C₆₀ Bisadduct with a TTF Derivative. Study of Their Radical Ions
J. Org. Chem., 2002, 67, 566-575
DOI: 10.1021/jo010748f

Miquel Torrent-Sucarrat, Miquel Duran, Miquel Solà
Global Hardness Evaluation Using Simplified Models for the Hardness Kernel
J. Phys. Chem. A, 2002, 106, 4632-4638
DOI: 10.1021/jp013249r

Jordi Poater, Miquel Solà, Miqel Duran, Xavier Fradera
New Insights in Chemical Reactivity by Means of Electron Pairing Analysis
J. Phys. Chem. A, 2002, 106, 4794-4794
DOI: 10.1021/jp0204511

Silvia Simon, Mariona Sodupe, Juan Bertran
Isomerization versus Fragmentation of Glycine Radical Cation in Gas Phase
J. Phys. Chem. A, 2002, 106, 5697-5702
10.1021/jp020011
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory

Montserrat Cases, Gernot Frenking, Miquel Duran, Miquel Solà
Molecular Structure and Bond Characterization of the Fischer-Type ChromiumCarbene Complexes (CO)
Organometallics, 2002, 21, 4182-4191
DOI: 10.1021/om0203330

Jordi Poater, Miquel Solà, Miquel Duran, Juvencio Robles
Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions
Phys. Chem. Chem. Phys., 2002, 4, 722-731
DOI: 10.1039/b108910m

Xavier Fradera, Jordi Poater, Sílvia Simon, Miquel Duran, Miquel Solà
Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2002, 108, 214-224
DOI: 10.1007/s00214-002-0375-5

Jordi Poater, Miquel Solà, Miquel Duran, Xavier Fradera
The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2002, 107, 362-371
DOI: 10.1007/s00214-002-0356-8