| 书目名称 | Electron Localization-Delocalization Matrices | | 编辑 | Chérif F. Matta,Paul W. Ayers,Ronald Cook | | 视频video | | | 概述 | Offers a clear link between theory/abstract concepts and numerical practical results.Introduces robust statistical modeling to predict molecular properties.Demonstrates the high efficacy of LDMs in va | | 丛书名称 | Lecture Notes in Chemistry | | 图书封面 |  | | 描述 | 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 repel | | 出版日期 | Book 2024 | | 关键词 | Atoms in molecules; Chemical graph theory; Electronic structure theory; Matrix representation of molecu | | 版次 | 1 | | doi | https://doi.org/10.1007/978-3-031-51434-0 | | isbn_ebook | 978-3-031-51434-0Series ISSN 0342-4901 Series E-ISSN 2192-6603 | | issn_series | 0342-4901 | | copyright | Springer Nature Switzerland AG 2024 |
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发表于 2025-3-21 17:08:16
