✦ LIBER ✦

Atomic Fukui indexes from the topological theory of atoms in molecules applied to Hartree-Fock and correlated electron densities

✍ Scribed by Cioslowski, Jerzy; Martinov, Martin; Mixon, Stacey T.

Book ID: 111902940
Publisher: American Chemical Society
Year: 1993
Tongue: English
Weight: 496 KB
Volume: 97
Category: Article
ISSN: 0022-3654
DOI: 10.1021/j100144a008

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Second-order atomic Fukui indices from t

Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory

✍ Xavier Fradera; Miquel Solà 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 92 KB

## Abstract Atomic Fukui indices, which are obtained from the electron density, have been previously shown to be useful in predicting which atoms in a molecule are most likely to suffer nucleophilic, electrophilic, or radicalary attacks. Here, we present a second‐order generalization of these indic

The Quantum Theory of Atoms in Molecules

The Quantum Theory of Atoms in Molecules || Topology and Properties of the Electron Density in Solids

✍ Matta, ChÃ©rif F.; Boyd, Russell J. 📂 Article 📅 2007 🏛 Wiley-VCH Verlag GmbH & Co. KGaA ⚖ 273 KB 👁 2 views

The Quantum Theory of Atoms in Molecules

The Quantum Theory of Atoms in Molecules || Topological Analysis of Proteins as Derived from Medium and High-resolution Electron Density: Applications to Electrostatic Properties

✍ Matta, ChÃ©rif F.; Boyd, Russell J. 📂 Article 📅 2007 🏛 Wiley-VCH Verlag GmbH & Co. KGaA ⚖ 607 KB

Hartree–Fock calculations in the context

Hartree–Fock calculations in the context of the local-scaling transformation version of density functional theory. Applications to the Lithium and Beryllium atoms

✍ R. López-Boada; E. V. Ludeña 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 209 KB 👁 2 views

We advance a reformulation of the Hartree᎐Fock problem in the context of the local-scaling transformation version of density functional theory. Explicit functionals of the energy are obtained. These functionals are expressed in terms of both the one-particle density and the local-scaling transformat

Accuracy of various approximations to ex

Accuracy of various approximations to exchange and correlation for the electron density distribution in atoms and small molecules

✍ M.P.C.M. Krijn; D. Feil 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 818 KB

Density functional theory and atoms-in-m

Density functional theory and atoms-in-molecule study on the role of two-electron stabilizing interactions in retro Diels?Alder reaction of cycloadducts derived from substituted cyclopentadiene and p-benzoquinone

✍ Patil, Mahendra P.; Sunoj, Raghavan B. 📂 Article 📅 2006 🏛 Royal Society of Chemistry 🌐 English ⚖ 372 KB