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Results: 269

Jordi Poater, X. Fradera, Miquel Solà, Miquel Duran, Sílvia Simon
On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory
Chemical Physics Letters, 2003, 369, 248-255
DOI: 10.1016/S0009-2614(02)01928-0

Josep Duran, Alfonso Polo, Julio Real, Jordi Benet-Buchholz, Albert Poater, Miquel Solà
Stereodiscrimination in Phosphanylthiolato Nickel(II) Complexes
Eur. J. Inorg. Chem., 2003, 2003, 4147-4151
DOI: 10.1002/ejic.200300508

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

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

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

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