Renewable energies have become an attractive option to overcome the energy demands in sustainable and affordable ways. It has been estimated that one-third of the total renewable energies would be generated from photovoltaics (PVs). A solar or PV cell is a device that directly converts sunlight into electricity by taking benefit of the photoelectric effect. In the third-generation solar PVs, dye-sensitized solar cells (DSSCs) are believed to be the most promising and have attracted wide attention. The optimization of a DSSC is focused on four main components: (i) metal oxide semiconductor, (ii) photosensitizer, (iii) redox couple electrolyte, and (iv) counter electrode. Among these, the counter electrode undertakes three functions: (i) as a catalyst, (ii) as a positive electrode of primary cells, and (iii) as a mirror. To obey these functions, the electrode material should have high catalytic activity, high conductivity, high reflectivity, high surface area, and electrochemical and mechanical stability. To improve the performance of DSSCs, many scientists have developed new counter electrodes made of platinum, carbon materials, transition metals, conductive polymers, and composites. This book converses the various aspects of materials for the fabrication of counter electrodes especially for the DSSCs.

This volume reflects the huge breadth and diversity in research and the application of industrial and engineering chemistry and cheminformatics. The book presents cutting-edge research developments and new insights that emphasize the vibrancy of industrial and engineering chemistry and cheminformatics today. The first section of the book focuses on new insights in engineering chemistry while the second part looks at the promising future and novel approaches in chemical informatics, which has vast implications for industrial and pharmaceutical applications. Several chapters examine various industrial processes for emerging materials and determine practical use under a wide range of conditions, helping to establish what is needed to produce a new generation of materials.

Progress in Organic and Physical Chemistry: Structures and Mechanisms provides a collection of new research in the field of organic and physical properties, including new research on: The physical principles of the conductivity of electrical conducting polymer compounds The dependence on constants of electromagnetic interactions upon electron spacial-energy characteristics Effects of chitosan molecultural weight on rehological behavior of chitosan modified nanoclay at hight hydrated state Bio-structural energy criteria of functional states in normal and pathological conditions Potentiometric study on the international between devalent cations and sodium carboxylates in aqueous solutions Structural characteristic changes in erythrocyte membranes of mice bearing Alzheimer's-like disease caused by the olfactory bulbetomy This volume is intended to provide an overview of new studies and research for engineers, faculty, researchers, and upper-level students in the field of organic and physical chemistry.

The field of bioscience methodologies in physical chemistry stands at the intersection of the power and generality of classical and quantum physics with the minute molecular complexity of chemistry and biology. This book provides an application of physical principles in explaining and rationalizing chemical and biological phenomena. It does not stick to the classical topics that are conventionally considered as part of physical chemistry; instead it presents principles deciphered from a modern point of view, which is the strength of this book.

This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR's potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis. The book provides a wealth of valuable information and: * Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR * Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction * Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study * Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules * Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes * Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models * Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action * Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides * Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors * Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry The wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations.

Recent Methodology in Chemical Sciences provides an eclectic survey of contemporary problems in experimental, theoretical, and applied chemistry. This book covers recent trends in research with the different domain of the chemical sciences. The chapters, written by knowledgeable researchers, provide different insights to the modern-day research in the domain of spectroscopy, plasma modification, and theoretical and computational analysis of chemical problems. It covers descriptions of experimental techniques, discussions on theoretical modeling, and much more.

By providing an applied and modern approach, this volume will help readers understand the value and relevance of studying case studies and reviews on chemical and biochemical sciences. Presenting a wide-ranging view of current developments in applied methodologies in chemical and biochemical physics research, the papers in this collection, all written by highly regarded experts in the field, examine various aspects of chemical and biochemical physics and experimentation. In the first section of this volume, many topics are covered, such as trends in polymeric gas separation membranes, trends in polymer/organoclay nanocomposites, synthesis of the hybrid metal-polymer nanocomposite, oxidation of polypropylene-graphite nanocomposites, and investigation on the cleaning process of gas emissions. In section two, several case studies and reviews in biochemical sciences are reported.

This new volume presents leading-edge research in the rapidly changing and evolving field of chemical materials characterization and modification. The topics in the book reflect the diversity of research advances in physical chemistry and electrochemistry, focusing on the preparation, characterization, and applications of polymers and high-density materials. Also covered are various manufacturing techniques. Focusing on the most technologically important materials being utilized and developed by scientists and engineers, the book will help to fill the gap between theory and practice in industry. This comprehensive anthology covers many of the major themes of physical chemistry and electrochemistry, addressing many of the major issues, from concept to technology to implementation. It is an important reference publication that provides new research and updates on a variety of physical chemistry and electrochemistry uses through case studies and supporting technologies, and it also explains the conceptual thinking behind current uses and potential uses not yet implemented. International experts with countless years of experience lend this volume credibility.

Pathways to Modern Physical Chemistry: An Engineering Approach with Multidisciplinary Applications focuses on recent trends and takes a systematic and practical look at theoretical aspects of materials chemistry. The book describes the characterization and analysis methods for materials and explains physical transport mechanisms in various materials. Not only does this book summarize the classical theories of materials chemistry, but it also exhibits their engineering applications in response to the current key issues. Recent trends in several areas are explored, including polymer science, textile engineering, and chemical engineering science, which have important application to practice.

This book looks at the synthesis of polyaniline by different methods, under different conditions, for various applications, and presents studies of its properties by a wide range of the modern physic-chemical methods. The book provides a comprehensive analysis of experimental results from the point of view of the correlations in the triad synthesis conditions-structurephysico-chemical properties. It combines the results of experimental investigations and original methodology of the description of physical-chemical and electrochemical phenomena at interface surfaces, showing an influence of such phenomena on the applied aspects of the polyaniline and nanocomposites on its basis applications.

Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.

Computational Multiscale Modeling of Multiphase Nanosystems: Theory and Applications presents a systematic description of the theory of multiscale modeling of nanotechnology applications in various fields of science and technology. The problems of computing nanoscale systems at different structural scales are defined, and algorithms are given for their numerical solutions by the quantum/continuum mechanics, molecular dynamics, and mesodynamics methods. Emphasis is given to the processes of the formation, movement, and interaction of nanoparticles; the formation of nanocomposites; and the processes accompanying the application of nanocomposites. The book concentrates on different types of nanosystems: solid, liquid, gaseous, and multi-phase, consisting of various elements interacting with each other, and with other elements of the nanosystem and with the environment. The book includes a large number of examples of numerical modeling of nanosystems. The valuable information presented here will be useful to engineers, researchers, and postgraduate students engaged in the design and research in the field of nanotechnology.

The second edition of "Nanochemistry" covers the main studies of nanoparticle production, reactions, and compounds, and reviews the work of leading scientists from around the world. This book is the first monograph on nanochemistry, giving perspectives on the present status and future possibilities in this rapidly advancing discipline. It provides the solid fundamentals and theory of nanoscience, and progress through topics including synthesis and stabilization of nanoparticles, cryochemistry of metal atoms and nanoparticles, chemical nanoreactors, and more.

Nanoparticles are capable of transformations that have already led to revolutionary applications, including reagents for self-cleaning glass surfaces and fabrics, different antiseptic coverings, sensors for monitoring the environment and catalysts mitigating pollution.
Leads the reader through the theory, research and key applications of nanochemistry, providing a thorough reference for researchers 40% more content than the first edition and an expanded author team Reviews new advances in the field, including organic nanoparticles and key methods for making nanoparticles (e.g. solvated metal atom dispersion and self-assembly techniques)

In the field of heterogeneous catalysis. it is convenient to distinguish. in a perfectly unjustified and over..simplified way. bet: leen metal catalysts. 2nd the other catalysts. The fj.J"st are easy to define: they are those in which a reduced metal is the active phase. It is thus easy to circumscribe. by exclusion, the other class namely the "non-metals." We have adopted this definition for the sake of our colleagues working on catalysis by metals, and to avoid a lengthy title like "sm' face pl"operties and catalysts by transi tion metal oxides. sulftdes, carbides, nitriles, etc. Defined in this manner, non-metal catalysts represented, in 1980, 84 wt. % of the industrial heterogeneous catalysts. To be more specific, this proportion corresponds to catalysts which, under the working conditions in the industrial ?lant. contain their catalytically active metallic elements in a non-reduced state. It should however be recalled that most metal catalysts are supported on oxides, which, often, repl'esent over 90% (sometimes 99.4% in the case of the platinum reforming catalysts) of the total weight."

In this historical volume Salvatore Califano traces the developments of ideas and theories in physical and theoretical chemistry throughout the 20th century. This seldom-told narrative provides details of topics from thermodynamics to atomic structure, radioactivity and quantum chemistry. Califano's expertise as a physical chemist allows him to judge the historical developments from the point of view of modern chemistry. This detailed and unique historical narrative is fascinating for chemists working in the fields of physical chemistry and is also a useful resource for science historians who will enjoy access to material not previously dealt with in a coherent way.

QSAR and SPECTRAL-SAR in Computational Ecotoxicology presents a collection of studies based on the epistemological bulk data-information-knowledge of the chemicals used in green chemistry. It assesses a specific model of pattern characterization of concerned active substances at the bio-, eco-, and pharmacologic levels through unitary formulation of the effector-receptor binding degree potential, including the logistic type by employing a computational algebraic quantitative structure-activity relationship (QSAR) model called SPECTRAL-SAR. It aims to minimize the residual recorded activities in the experiments that study the enzymic, ionic liquid, antagonists, and allosteric inhibition interactions. The book covers: The classic QSAR approach The new SPECTRAL-SAR approach How to draw SPECTRAL-SAR maps for predicting ecotoxicological mechanisms for a given series of toxicants and single or multi-species in an open system Biological activity as related to chemical reactivity through associate descriptors This book will be very useful in advanced courses on computational ecotoxicology, drug design and interaction, methods in quantum and computational chemistry, chemical molding, chemical bonding, and others.

Rasmus Brogaard's thesis digs into the fundamental issue of how the shape of a molecule relates to its photochemical reactivity. This relation is drastically different from that of ground-state chemistry, since lifetimes of excited states are often comparable to or even shorter than the time scales of conformational changes. Combining theoretical and experimental efforts in femto-second time-resolved photoionization Rasmus Brogaard finds that a requirement for an efficient photochemical reaction is the prearrangement of the constituents in a reactive conformation.
Furthermore, he is able to show that by exploiting a strong ionic interaction between two chromophores, a coherent molecular motion can be induced and probed in real-time. This way of using bichromophoric interactions provides a promising strategy for future research on conformational dynamics.

Each volume of this series heralds profound changes in both the perception and practice of chemistry. This edition presents the state of the art of all important methods of instrumental chemical analysis, measurement and control. Contributions offer introductions together with sufficient detail to give a clear understanding of basic theory and apparatus involved and an appreciation of the value, potential and limitations of the respective techniques. The emphasis of the subjects treated is on method rather than results, thus aiding the investigator in applying the techniques successfully in the laboratory.

Electrochemical processes are long known but are becoming increasingly important again, due to modern applications, such as electro-mobility or energy storage. Thus, electrochemistry is not only a topic for chemists and physicists, but also for technical engineers. This book addresses all aspects of electrochemistry, which are important in these days: electrodes, corrosion, interphases, processes, energy storage, analytical methods, and sensors.

This book describes the complexity of impact hazards associated with asteroids and comets. The challenge in this regard lies in the heterogeneous nature of these bodies that endanger our planet, which is why we are conducting new experiments to better understand their unique physicochemical properties. Several generations of astronomers have tracked and mapped the orbits of asteroids and comets over the past few centuries, and telescopic surveys have only begun to discover "new" interstellar objects. In addition, cutting-edge software allow our computers to combine the orbits of these elusive bodies to study how they evolve over time and seek to match asteroid complexes as fragments of asteroidal and cometary disruptions. Impact hazards represent one of the greatest threats to the survival of human beings in the medium term. Geological studies show that the stratigraphic record holds clear geological evidence of these rare but transcendental encounters in the history of life on our planet. The study and quantification of past catastrophes can give us clues to face future challenges in the form of potential impacts. Further, it would be illogical to assume that Earth's interaction with space is limited to major impacts. Every night, Earth is struck by millions of particles, and dozens of meteor showers occur around the globe every year. The study of lake and ocean sediments reveals the magnitude of the continuous contribution of interplanetary matter reaching Earth: roughly 100,000 tons per year. Accordingly, the goal of this book is to underscore the need for society-wide awareness of the dangers associated with asteroid and comet impacts, on the basis of scientific evidence and with no intention of sparking alarmism. After all, we ourselves may only be the fruit of an opportunity given to mammals sixty-five million years ago to evolve after the conflagration that would be the downfall of the dinosaurs. If we have learned to read Earth's geological history, we should consider ourselves a very fortunate species, and its teachings should equip us to face this problem. The also book emphasizes the role of space missions to gain insights on these bodies, particularly describing the relevance of the DART (NASA) and Hera (ESA) missions to deflect and study Dimorphos, respectively, the small satellite of the Didymos binary asteroid.

This book is an up-to-date review of the most important plasma-based techniques for material modification, from microelectronics to biological materials and from fusion plasmas to atmospheric ones. Each its technical chapters is written by long-experienced, internationally recognised researchers. The book provides a deep and comprehensive insight into plasma technology and its associated elemental processes and is illustrated throughout with excellent figures and references to complement each section. Although some of the topics covered can be traced back several decades, care has been taken to emphasize the most recent findings and expected evolution. The first time the word 'plasma' appeared in print in a scientific text related to the study of electrical discharges in gases was 1928, when Irving Langmuir published his article 'Oscillations in Ionized Gases'. It was the baptism of the predominant state of matter in the known universe (it is estimated that up to 99% of matter is plasma), although not on earth, where the conditions of pressure and temperature make normal the states of matter (solid, liquid, gas) which, in global terms, are exotic. It is enough to add energy to a solid (in the form of heat or electromagnetic radiation) to go into the liquid state, from which gas is obtained through an additional supply of energy. If we continue adding energy to the gas, we will partially or totally ionise it and reach a new state of matter, plasma, made up of free electrons, atoms and molecules (electrically neutral particles) and ions (endowed with a positive or a negative electric charge).

The whole of Volume 22 is devoted to the kinetics and mechanisms of the decomposition and interaction of inorganic solids, extended to include metal carboxylates. After an introductory chapter on the characteristic features of reactions in the solid phase, experimental methods of investigation of solid reactions and the measurement of reaction rates are reviewed in Chapter 2 and the theory of solid state kinetics in Chapter 3. The reactions of single substances, loosely grouped on the basis of a common anion since it is this constituent which most frequently undergoes breakdown, are discussed in Chapter 4, the sequence being effectively that of increasing anion complexity. Chapter 5 covers reactions between solids, and includes catalytic processes where one solid component remains unchanged, double compound formation and rate processes involving the interactions of more than three crystalline phases. The final chapter summarises the general conclusions drawn in the text of Chapter 2-5.

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant.

The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors.

Professionals recognize entropy-enthalpy compensation as an important factor in molecular recognition, lead design, water networks, and protein engineering. It can be experimentally studied by proper combinations of diverse spectroscopic approaches with isothermal titration calorimetry and is clearly related to molecular dynamics. So, how should we treat entropy-enthalpy compensation? Is it a stubborn hindrance that solely complicates the predictability of phenomena otherwise laid on the line by Mother Nature? How should we then deal with it? This book dwells on these posers. It combines two chapters written by globally recognized specialists. Chapter 1 deals with general issues and suggests a definite approach to how we may answer the posers. Chapter 2 shows how the approach outlined might be successfully applied in a rational design of enzymes. This might provide other interesting strategic perspectives in the general theoretical physical chemistry field.