Electron Localization-Delocalization Matrices (Lecture Notes in Chemistry, 112) free ebook download.

Home : Book details

Electron Localization-Delocalization Matrices (Lecture Notes in Chemistry, 112) free ebook download

Category:
Chemistry

Views: 171
Likes: 2

Catalogue

Author(s):	Cherif F. Matta

Date:	2024	Format:	pdf	Language:	English	ISBN/ASIN:	3031514327
Pages:	241	OCR:		Quality:		ISBN13:
Uploader:	alex21s	Upload Date:	8/3/2024 12:43:34 PM

To download click on link in the Links Table below

Description: Click to see full description

3031514327 pdf
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations. Although either of the fields have developed their own techniques, problems, methods, and favorite benchmark cases independent from each other, the authors have managed to bring them together by using the localization-delocalization matrix (LDM). The LDM is a novel molecular descriptor that fingerprints a molecule by condensing the complicated electronic information in one, mathematically manageable, object. In this book, the authors introduce the readers to modeling techniques based on LDMs. Their technique offers a high accuracy as well as robust predictive power, often dramatically surpassing the potential of either of the constituting methods on their own. In addition to the comprehensive and accessible introduction to this new field of theoretical chemistry, the authors offer their self-developed software free to download, so that readers can try running their own simulations. The described methods are very general and can easily be implemented for calculating various properties and parameters such as mosquito repelling activity, ionic liquid properties, local aromaticity of ring molecules, log P's, pKa's, LD50, corrosion inhibition activities, and Lewis acidities and basicities  to only name a few. The free downloadable software helps readers automate the analysis of the matrices described in this book and hence facilitates application of the described methodology.
Read more

Links Table

	Title	Link	Password	Size (MB)	Thank to	Inform Admin
3268121	Book	https://nitroflare.com/view/9E0DFA7F7C9F...		0.00	alex21s

Tags: Chemistry Electron Lecture Localization-Delocalization Matrices Notes

Title	Link	Password	Size	Reason

Those who downloaded this book also downloaded the following books:
Comments

New comment: