Chemical Information & Computational Challenges in the 21st Century -- Hardback

Putz, Mihai V

Nova Science Publishers Inc（2012/11発売）

• 製本 Hardcover:ハードカバー版／ページ数 357 p.
• 言語 ENG
• 商品コード 9781612097121
• DDC分類 542.85

Full Description

While many fields of our current life and technology make use of the involvement of chemistry, even in a subtle way as quantum-, mathematical-, physical-, nano-, bio-, or eco-, and chemical disciplines, the chemistry itself drives almost all nature cycles through the atomic and molecular structure and reactivity universal principles. This book presents an interdisciplinary-internationally picture of chemical information embedded in various micro- and macro- systems in order to show how fertile the field of research and knowledge is thanks to chemistry.

Contents

ForewordFunctional Theory: From Inhomogeneous Electronic Gas to Bose-Einstein Condensates; Information Tools Ffor Probing Chemical Bonds; Structural Classification of Complex Molecules by Information Entropy & Equipartition Conjecture; Computation of Quantum Mechanical Hybridization & Dipole Correlation of Electronic Structures of Molecules in Terms of the Localized Molecular Orbitals; Assumptions of Quantum Chemistry; Two-Level Dipolar System in a Thermal Bath Interacting with a Dinamic Perturbation; Data Location in a Four-Dimensional Periodic System of Diatomic Molecules; United Atom Model Approach for the Description of Intermolecular Potential Energy in Computational Chemistry; Stereoisograms: A Remedy Against Oversimplified Dichotomy between Enantiomers & Diastereomers in Stereochemistry; Orthogonal Regression Methods in Chemical Modeling.NER(01): GB IE