Results: 375
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