Practical Aspects of Computational Chemistry V

ISBN-13: 9783030832438 / Angielski / Twarda / 2021 / 440 str.

Jerzy Leszczynski; Manoj K. Shukla

Spis treści

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.

O autorze

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.

Blurb

This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry.  Most of the chapters are contributed by  invited speakers and participants to International annual conference  “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others.

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. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.