𝔖 Bobbio Scriptorium
✦   LIBER   ✦

General trends in atomic and nuclear quantum similarity measures

✍ Scribed by David Robert; Ramon Carbó-Dorca

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
399 KB
Volume
77
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Simple and accurate relationships between atomic and nuclear quantum similarity measures and their constituent elements were found. These results complement findings in previous studies in which quantum self-similarity measures in atoms and nuclei were linked to the atomic and mass numbers, respectively. The models were validated on a large test set, and the general trends in the behavior of the quantum similarity measures for these quantum objects were made clear.

📜 SIMILAR VOLUMES

Quantum similarity measures under atomic
Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations
✍ Amat, Llu�s; Carb�-Dorca, Ramon 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 268 KB

The elementary Jacobi rotations technique is proposed as a useful tool to obtain fitted electronic density functions expressed as linear combinations of atomic spherical shells, with the additional constraint that all coefficients are kept positive. Moreover, a Newton algorithm has been implemented

Molecular quantum similarity measures as
Molecular quantum similarity measures as an alternative to log P values in QSAR studies
✍ Amat, Llu�s; Carb�-Dorca, Ramon; Ponec, Robert 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 283 KB 👁 1 views

A new molecular descriptor of hydrophobicity based on molecular Ž . quantum similarity measures MQSM , which can be used to replace the log P parameter in QSAR studies, is proposed. Unlike the majority of existing approaches for calculation of log P, the present methodology does not rely on the use

Aromaticity in linear polyacenes: Genera
Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
✍ Patrick Bultinck; Robert Ponec; Ramon Carbó-Dorca 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 232 KB

## Abstract The relative aromaticity of benzenoid rings in the linear polyacenes is investigated using two novel aromaticity approaches. According to the first, the aromaticity of individual benzene rings was gauged by the values of six‐center bond indices (SCI) calculated within the so‐called Gene

Fitted electronic density functions from
Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloroplatinum(II) complex as an application example
✍ Amat, Llu�s; Carb�-Dorca, Ramon 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 172 KB

A consistent set of fitted electronic density functions was generated for the elements from hydrogen to radon using an algorithm based on Ž . the elementary Jacobi rotations EJR technique. The main distinguishing attribute of this fitting procedure is the production of approximated electronic densit