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Practical Aspects of Computational Chemistry V

BuchKartoniert, Paperback
290 Seiten
Englisch
Springererschienen am23.10.20221st ed. 2022
The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance.mehr
Verfügbare Formate
BuchGebunden
EUR192,59
BuchKartoniert, Paperback
EUR192,59

Produkt

KlappentextThe book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance.
Zusammenfassung
Features current themes in modern computational chemistry

Spans several fields from molecular systems to bulk structures

Brings together insights from leading international experts
Details
ISBN/GTIN978-3-030-83246-9
ProduktartBuch
EinbandartKartoniert, Paperback
Verlag
Erscheinungsjahr2022
Erscheinungsdatum23.10.2022
Auflage1st ed. 2022
Seiten290 Seiten
SpracheEnglisch
Gewicht462 g
IllustrationenVIII, 290 p. 98 illus., 71 illus. in color.
Artikel-Nr.51112578

Inhalt/Kritik

Inhaltsverzeichnis
Introductory Roadmap to Current Reactive Force-field Methodologies.- Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry.- First-Principles Modeling of Non-Covalent Interactions in Molecular Systems and Extended Materials.- DNA Damage Radiosensitizers Geared Towards Hydrated Electrons.- Application of Computational Chemistry for Contaminant Adsorption on the Components of Soil Surfaces.- Application of Computational Approaches to Analysis of Multistep Chemical Reactions of Energetic Materials: Hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX).- Dataset Modelability by QSAR: Continuous Response Variable.- A Cluster Model for Interpretation of Surface-Enhanced Raman Scattering of Organic Compounds Interacting with Silver Nanoparticles.mehr

Schlagworte

Autor


Dr. Jerzy Leszczynski  is a Professor of Chemistry and a President's Distinguished Fellow at Jackson State University, Jackson, Mississippi, USA. His research activities cover a broad range of projects including studies of nature of chemical bonds, theoretical predictions of molecular potential energy surfaces, structures of weakly bonded complexes, properties of DNA fragments, interactions of explosives with soil, decomposition of nerve agents on metal oxides and clays, properties and toxicity of nanomaterials. He has published almost 1000 referred papers in leading journals and over 80 book chapters. He has edited and co-edited over 50 books and has advised 30 students who already received their Ph.D. degrees. He has been cited almost 35,000 times and carries an H-index of 90 (Google Scholar). His international awards include: a Guest Professorship, Chinese Academy of Sciences, Shanghai, China 2002; an Honorary Doctorates, Dnipropetrovsk National University, Ukraine 2003 and, Wroclaw University of Technology, Poland 2016, Outstanding Mississippi Chemist, ACS Mississippi Section, 2004; the Maria Sklodowska-Curie´s Medal (Medal for prominent chemists working permanently abroad) Polish Chemical Society, 2007. In 2009 he received USA Presidential Award for Excellence in Science, Mathematics, and Engineering Mentoring. He has been shortlisted for: European Academy of Sciences 2002; International Academy of Engineering, 2003; Ukrainian Ecological Academy of Sciences, 2003 and European Academy of Sciences, Arts and Humanities, 2004.

Dr. Manoj K. Shukla  is a Senior Research Physical Scientist and Computational Chemistry Team Lead at the Environmental Laboratory, US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA. His research interest spans a broad range of topics focusing on computational modeling and simulation of complex environments, environmental fate, effects and transport of compounds, hydrolysis reaction mechanisms of energetics, surface absorption, molecular structures and interactions, multifunctional materials, electronic absorption and fluorescence spectroscopy and development of polymer nanocomposite materials. He has published over 110 research papers and book chapters and has edited/coedited 9 books published by Springer Nature. As per Google Scholar, he has been cited 2800 time and has an H-index of 30.