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Theoretical and Spectroscopic Investigations on Ionogels
Today, an enormous amount of research is devoted to immobilizing ionic liquid (IL) for electrochemical applications, due to its potential as an excellent substitute for liquid electrolytes. Among the more well-known strategies, entrapping IL in the polymer matrix can be considered as a feasible, low cost method for large scale production of ionogel. The versatility of both IL and polymer chemistry allows us to develop an infinite number of ionogels. This book provides a complete overview of this subject, moving from the development of ionogel to its application. It covers characterization techniques in quantum mechanical calculations, structural and morphological studies, thermal behavior, molecular dynamics, and transport properties.
Drug Design
Right before the COVID-19 pandemic declared by the World Health Organization (WHO), life sciences have incited novel areas of studies that revolutionize the health sector. They are the studies of structural bioinformatics, pharmacogenomics, and metabolomics. The structural bioinformatics field is the very foundation of drug design research, as it provides insight into the molecular simulations and interactions between the biomolecules and the drug candidates. Secondly, pharmacogenomics is the starting point of any efforts in developing personalized medicine. Lastly, metabolomics provides instrumentation to elicit biomarkers for various diseases and health conditions. These studies have enabled current accelerated effort in COVID-19 research, as well as other communicable and non-communicable diseases.
Density Functional Theory Calculations
This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.
Computational Biology and Chemistry
The use of computers and software tools in biochemistry (biology) has led to a deep revolution in basic sciences and medicine. Bioinformatics and systems biology are the direct results of this revolution. With the involvement of computers, software tools, and internet services in scientific disciplines comprising biology and chemistry, new terms, technologies, and methodologies appeared and established. Bioinformatic software tools, versatile databases, and easy internet access resulted in the occurrence of computational biology and chemistry. Today, we have new types of surveys and laboratories including "in silico studies" and "dry labs" in which bioinformaticians conduct their investigations to gain invaluable outcomes. These features have led to 3-dimensioned illustrations of different molecules and complexes to get a better understanding of nature.
Polymerized Ionic Liquids
The Series covers the fundamentals and applications of different smart material systems from renowned international experts.
Amorphous Drugs
This book explains theoretical and technological aspects of amorphous drug formulations. It is intended for all those wishing to increase their knowledge in the field of amorphous pharmaceuticals. Conversion of crystalline material into the amorphous state, as described in this book, is a way to overcome limited water solubility of drug formulations, in this way enhancing the chemical activity and bioavailability inside the body. Written by experts from various fields and backgrounds, the book introduces to fundamental physical aspects (explaining differences between the ordered and the disordered solid states, the enhancement of solubility resulting from drugs amorphization, physical instab...
Computational Chemistry
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Computational Chemistry
A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Intramolecular Charge Transfer
Bridging the gap between the multitude of advanced research articles and the knowledge newcomers to the field are looking for, this is a timely and comprehensive monograph covering the interdisciplinary topic of intramolecular charge transfer (ICT). The book not only covers the fundamentals and physico-chemical background of the ICT process, but also places a special emphasis on the latest experimental and theoretical studies that have been undertaken to understand this process and discusses key technological applications. After outlining the discovery of ICT molecules, the authors go on to discuss several important substance classes. They present the latest techniques for studying the underlying processes and show the interplay between charge transfer and the surrounding medium. Examples taken from nonlinear optics, viscosity and polarity sensors, and organic electronics testify to the vast range of applications. The result is a unique information source for experimentalists as well as theoreticians, from postgraduate students to researchers.
