Books in the Challenges and Advances in Computational Chemistry and Physics series

The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included ¿ two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

This book offers a comprehensive account of energetic materials, including their synthesis, computational modeling, applications, associated degradation mechanisms, environmental consequences and fate and transport. This multi-author contributed volume describes how armed forces around the world are moving their attention from legacy explosive compounds, which are heat and shock sensitive (thus posing greater challenges in terms of handling and storage), to the insensitive munitions compounds/formulations such as insensitive munitions explosive (IMX) and the Picatinny Arsenal Explosive (PAX) series of compounds. The description of energetic materials focuses on explosives, pyrotechnic compositions, and propellants. The contributors go on to explain how modern generation energetic compounds must be insensitive to shock and heat but at the same time yield more energy upon explosion. Nanoinspired and/or co-crystallized energetic materials offer another route to generate next-generation energetic materials, and this authoritative book bridges a large gap in the literature by providing a comprehensive analysis of these compounds. Additionally, it includes a valuable overview of energetic materials, a detailed discussion of recent advances on future energetic compounds, nanotechnology in energetic materials, environmental contamination and toxicity, assessment of munitions lethality, the application quantitative structure¿activity relationship (QSAR) in design of energetics and the fate and transport of munition compounds in the environment.

The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems.

The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included - two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

Design and Applications of Nano materials for Sensors begins with an introductory contribution by the editors that: gives an overview of the present state of computational and theoretical methods for nanotechnology;

This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. It describes the essential details of the theoretical methods and places them into the context of modern applications, and hence is of broad interest to theoreticians and experimentalists.

The field of atomic clusters continues to attract great interest amongst physicists and chemists alike. This is in part due to their intrinsic properties and potential industrial applications. The first part of Binary Clusters is devoted to recent developments in experimental techniques, the second part covers a variety of theoretical approaches. Different theoretical methods based on group/graph theories and quantum chemical computational methods as well as various spectroscopy techniques (such as mass, laser, infrared, photoelectron etc.) are applied to the determination of the existence of geometrical and electronic structures, chemical bonding phenomena, and the thermodynamic stabilities of several classes of binary clusters. All chapters within this review volume have been contributed by experts in chemistry, physics, and material sciences based at the University of Leuven, Belgium. This book is aimed at professionals and students working in cluster science.

This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making.

This book, a consecutive contribution to the series Challenges and Advances in Computational Chemistry and Physics, focuses on understanding the photoinduced processes in biological systems.

This book, a consecutive contribution to the series Challenges and Advances in Computational Chemistry and Physics, focuses on understanding the photoinduced processes in biological systems.