Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, and chemistry. With invited reviews written by leading international researchers, as well as regular thematic issues, each volume presents new results and provides a single vehicle for following progress in this interdisciplinary area.
Volume 47 is a tribute in honor of Professor Osvaldo Goscinski. The volume will look at the accomplishments of a man who has led a remarkable development within the field and developed and strengthened scientific networks in Quantum Chemistry and Chemical Physics.
* Provides a tribute in honor of Professor Osvaldo Goscinski, a man who has led a remarkable development within the field

The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure-activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs' efficiency. The last chapters describe combined computational and experimental investigations.

Metallic nanoparticles hold promise for their potential applications in a wide array of disciplines ranging from materials science to medicine. This book brings the power of theoretical methods to an audience of experimentalists, and explicates the simulation of metallic clusters and nanoparticles. It begins with a summary of the current state of research on metallic nanoparticles, then moves on to the current state of the art in theory of metallic nanoparticldes, and then explains why and how these tools help experimentalists. Contributions are provided by renowned experts in the field from across the world.

This book is a complete update of the classic 1981 FAST BREEDER REACTORS textbook authored by Alan E. Waltar and Albert B. Reynolds, which, along with the Russian translation, served as a major reference book for fast reactors systems. Major updates include transmutation physics (a key technology to substantially ameliorate issues associated with the storage of high-level nuclear waste ), advances in fuels and materials technology(including metal fuels and cladding materials capable of high-temperature and high burnup), and new approaches to reactor safety (including passive safety technology), New chapters on gas-cooled and lead-cooled fast spectrum reactors are also included.

Key international experts contributing to the text include Chaim Braun, (Stanford University) Ronald Omberg, (Pacific Northwest National Laboratory, Massimo Salvatores (CEA, France), Baldev Raj, (Indira Gandhi Center for Atomic Research, India), John Sackett (Argonne National Laboratory), Kevan Weaver, (TerraPower Corporation), James Seinicki(Argonne National Laboratory). Russell Stachowski (General Electric), Toshikazu Takeda (University of Fukui, Japan), and Yoshitaka Chikazawa (Japan Atomic Energy Agency). "

Fuel Cells have become a potentially highly efficient sustainable source of energy and electricity for an ever-demanding power hungry world. The two main types of fuel cells ripe for commercialisation are the high temperature solid oxide fuel cell (SOFC) and the low temperature polymer electrolyte membrane fuel cell (PEM). The commercial uses of which include, but are not limited to, military, stand-by power, commercial and industrial, and remoter power. However, all aspects of the electricity market are being considered.

This book has brought together a team of world-renowned experts in all aspects of fuel cell development for both SOFC and PEM in a workshop environment. The workshop held between June 6-10, 2004 was held in the capital city of the Ukraine, Kiev. The reason for the venue was that Ukraine is the third largest resource of zircon sands, a major source of material for the solid oxide fuel cell. Ukraine is looking at undertaking a very large effort in the solid oxide fuel cell arena, and hopes, one day, to be an international player in this market, and this book is an outcome from the workshop. The book focuses on the issues related to fuel cells, particularly the state-of-the-art internationally, the issues that were of particular interest for getting fuel cells fully commercialized, and advances in fuel cell materials and technology. The focus was on all types of fuel cells, but the emphasis was particularly on solid oxide fuel cells (SOFC), due to their importance to the host country. The book is an essential reference to researchers, academics and industrialists interested in up-to-date information on SOFC and PEM development.

There is an increasing need to find cost-effective and environmentally sound methods of converting natural resources into fuels, chemicals and energy; catalysts are pivotal to such processes. Catalysis highlights major developments in this area. Coverage of this Specialist Periodical Report includes all major areas of heterogeneous and homogeneous catalysis. In each volume, specific areas of current interest are reviewed. Examples of topics include experimental methods, acid/base catalysis, materials synthesis, environmental catalysis, and syngas conversion. Catalysis will be of interest to anyone working in academia and industry that needs an up-to-date critical analysis and summary of catalysis research and applications. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading experts in their specialist fields, this series is designed to help the chemistry community keep current with the latest developments in their field. Each volume in the series is published either annually or biennially and is a superb reference point for researchers.

This book provides a rigorous treatment of the coupling of chemical reactions and fluid flow. Combustion-specific topics of chemistry and fluid mechanics are considered and tools described for the simulation of combustion processes. This edition is completely restructured. Mathematical Formulae and derivations as well as the space-consuming reaction mechanisms have been replaced from the text to appendix. A new chapter discusses the impact of combustion processes on the atmosphere, the chapter on auto-ignition is extended to combustion in Otto- and Diesel-engines, and the chapters on heterogeneous combustion and on soot formation are heavily revised.

This book offers a comprehensive review of the latest advances in developing functional electrospun nanofibers for energy and environmental applications, which include fuel cells, lithium-ion batteries, solar cells, supercapacitors, energy storage materials, sensors, filtration materials, protective clothing, catalysis, structurally-colored fibers, oil spill cleanup, self-cleaning materials, adsorbents, and electromagnetic shielding.

This book is aimed at both newcomers and experienced researchers in the field of nanomaterials, especially those who are interested in addressing energy-related and environmental problems with the help of electrospun nanofibers.

Bin Ding, PhD, and Jianyong Yu, PhD, are both Professors at the College of Materials Science and Engineering, Donghua University, China.

Discover why olefin metathesis has asserted itself as a powerful strategy for obtaining fine chemicals, biologically active compounds, architecturally complex assemblies, new materials, and functionalized polymers. This volume compiles all the latest trends in olefin metathesis. In particular, you ll learn how olefin metathesis has growing potential for the development of sustainable technologies with many possible industrial applications.

Oxireductases in the Enzymatic Synthesis of Water-Soluble Conducting Polymers, by E. Ochoteco and D. Mecerreyes
*

Transferases in Polymer Chemistry, by J. van der Vlist and K. Loos
*

Hydrolases Part I: Enzyme Mechanism, Selectivity and Control in the Synthesis of Well-Defined Polymers, by M.A.J. Veld and A.R.A. Palmans
*

Hydrolases in Polymer Chemistry: Chemoenzymatic Approaches to Polymeric Materials, by A. Heise and A.R.A. Palmans
*
Hydrolases in Polymer Chemistry: Part III: Synthesis and Limited Surface Hydrolysis of Polyesters and Other Polymers, by G.M. Guebitz
*

Exploiting Biocatalysis in the Synthesis of Supramolecular Polymers, by S. Roy and R. V. Ulijn

Proceedings of the Baroda Workshop on Nanomaterials, Magnetic Ions and Magnetic Semiconductors studied mostly by Hyperfine Interactions (IWNMS 2004), held in Baroda, India, 10-14 February, 2004.

Researchers and graduate students interested in the application of hyperfine interaction techniques, mostly Mossbauer Effect and Perturbed Angular Correlations, to the fast developing fields of magnetic nanomaterials, magnetic ions and magnetic semiconductors will find this volume indispensable. The volume also addresses to the application of synchrotron radiation and ion beams to these systems.

Christopher M. Cheatum and Amnon Kohen, Relationship of Femtosecond-Picosecond Dynamics to Enzyme-Catalyzed H-Transfer. Cindy Schulenburg and Donald Hilvert, Protein Conformational Disorder and Enzyme Catalysis. A. Joshua Wand, Veronica R. Moorman and Kyle W. Harpole, A Surprising Role for Conformational Entropy in Protein Function. Travis P. Schrank, James O. Wrabl and Vincent J. Hilser, Conformational Heterogeneity Within the LID Domain Mediates Substrate Binding to Escherichia coli Adenylate Kinase: Function Follows Fluctuations. Buyong Ma and Ruth Nussinov, Structured Crowding and Its Effects on Enzyme Catalysis. Michael D. Daily, Haibo Yu, George N. Phillips Jr and Qiang Cui, Allosteric Activation Transitions in Enzymes and Biomolecular Motors: Insights from Atomistic and Coarse-Grained Simulations. Karunesh Arora and Charles L. Brooks III, Multiple Intermediates, Diverse Conformations, and Cooperative Conformational Changes Underlie the Catalytic Hydride Transfer Reaction of Dihydrofolate Reductase. Steven D. Schwartz, Protein Dynamics and the Enzymatic Reaction Coordinate.

This thesis contains new research in both experimental and theoretical particle physics, making important contributions in each. Two analyses of collision data from the ATLAS experiment at the LHC are presented, as well as two phenomenological studies of heavy coloured resonances that could be produced at the LHC. The first data analysis was the measurement of top quark-antiquark production with a veto on additional jet activity. As the first detector-corrected measurement of jet activity in top-antitop events it played an important role in constraining the theoretical modelling, and ultimately reduced these uncertainties for ATLAS's other top-quark measurements by a factor of two. The second data analysis was the measurement of Z+2jet production and the observation of the electroweak vector boson fusion (VBF) component. As the first observation of VBF at a hadron collider, this measurement demonstrated new techniques to reliably extract VBF processes and paved the way for future VBF Higgs measurements. The first phenomenological study developed a new technique for identifying the colour of heavy resonances produced in proton-proton collisions. As a by-product of this study an unexpected and previously unnoticed correlation was discovered between the probability of correctly identifying a high-energy top and the colour structure of the event it was produced in. The second phenomenological study explored this relationship in more detail, and could have important consequences for the identification of new particles that decay to top quarks.

In this thesis, the author outlines the construction of active structure and modulation of catalytic reactivity of Pt-based bi-component catalysts, from the model systems to real supported catalysts. The thesis investigates the promotion effect of the second components on catalytic performance of Pt catalysts, and presents the reversible generation of the "sandwich-like" structure of Pt-Ni catalysts, containing both surface NiO1-X and subsurface Ni by alternating redox treatments at medium temperature. With the aid of single layer graphene, the dynamic process of chemical reactions occurring on the Pt(111) surface can be visualized using in-situ LEEM and DUV-PEEM techniques, the results of which are included here. The author reveals that the graphene layer exhibits a strong confinement effect on the chemistry of molecules underneath and the intercalated CO can desorb from the Pt surface around room temperature and in UHV, which may promote the CO oxidation confined under graphene.

Leading chemists and engineers concisely explain the principles behind microchip capillary electrophoresis and demonstrate its use in a variety of biochemical applications, ranging from the analysis of DNA, proteins, and peptides to single cell analysis and measuring the impact of surface modification on flow in microfluidic channels. Since surface chemistry must be carefully considered for optimal operation at this scale, the authors also discuss methods of both adsorbed and covalent surface modification for its control. Fabrication methods for producing microchips with glass, poly(dimethylsiloxane), and other polymers are also provided so that even novices can produce simple devices for standard separations. Microchip Capillary Electrophoresis: Methods and Protocols provides a practical starting point for either initiating research in the field of microchip capillary electrophoresis or understanding the full range of what can be done with existing systems.

Qi-Lin Zhou and Jian-Hua Xie: Chiral Spiro Catalysts.- Fuk Loi Lam, Fuk Yee Kwong and Albert S. C. Chan: Chiral Phosphorus Ligands with Interesting Properties and Practical Applications.- Jiang Pan, Hui-Lei Yu, Jian-He Xu, Guo-Qiang Lin: Advances in Biocatalysis: Enzymatic Reactions and Their Applications.- Mei-Xiang Wang: Enantioselective Biotransformations of Nitriles.- Man Kin Wong, Yiu Chung Yip and Dan Yang: Asymmetric Epoxidation Catalyzed by Chiral Ketones.- W. J. Liu, N. Li and L. Z. Gong: Asymmetric Organocatalysis.- Qing-Hua Fan and Kuiling Ding: Enantioselective Catalysis with Structurally Tunable Immobilized Catalysts.- Chang-Hua Ding, Xue-Long Hou: Transition Metal-Catalyzed Asymmetric Allylation.- Jian Zhou and Yong Tang: Enantioselective Reactions with Trisoxazolines.- Xiang-Ping Hu, Duo-Sheng Wang, Chang-Bin Yu, Yong-Gui Zhou, and Zhuo Zheng: Adventure in Asymmetric Hydrogenation: Synthesis of Chiral Phosphorus Ligands and Asymmetric Hydrogenation of Heteroaromtics.

This volume of Modern Aspects of Electrochemistry reviews the latest developments in electrochemical science and technology related to biomedical and pharmaceutical applications. In particular, this book discusses electrochemical applications to medical devices, implants, antimicrobially active materials, and drug delivery systems.

The book deals with atomistic properties of solids which are determined by the crystal structure, interatomic forces and atomic displacements influenced by the effects of temperature, stress and electric fields. The book gives equal importance to experimental details and theory. There are full chapters dedicated to the tensor nature of physical properties, mechanical properties, lattice vibrations, crystal structure determination and ferroelectricity. The other crystalline states like nano-, poly-, liquid- and quasi crystals are discussed. Several new topics like nonlinear optics and the Rietveld method are presented in the book. The book lays emphasis on the role of symmetry in crystal properties. Comprehensiveness is the strength of the book; this allows users at different levels a choice of chapters according to their requirements.

Chirality and stereogenicity are closely related concepts and their differentiation and description is still a challenge in chemoinformatics. In his 2015 book, Fujita developed a new stereoisogram approach that provided theoretical framework for mathematical aspects of modern stereochemistry. This new edition includes a new chapter on Computer-Oriented Representations developed by the author based on Groups, Algorithms, Programming (GAP) system.

The series Topics in Organometallic Chemistry presents critical overviews of research results in organometallic chemistry. As our understanding of organometallic structure, properties and mechanisms increases, new ways are opened for the design of organometallic compounds and reactions tailored to the needs of such diverse areas as organic synthesis, medical research, biology and materials science. Thus the scope of coverage includes a broad range of topics in pure and applied organometallic chemistry, where new breakthroughs are being achieved that are of significance to a larger scientific audience. The individual volumes of Topics in Organometallic Chemistry are thematic. Review articles are generally invited by the volume editors.

In this book well-known experts highlight cutting-edge research priorities and discuss the state of the art in the field of solid oxide fuel cells giving an update on specific subjects such as protonic conductors, interconnects, electrocatalytic and catalytic processes and modelling approaches.Fundamentals and advances in this field are illustrated to help young researchers address issues in the characterization of materials and in the analysis of processes, not often tackled in scholarly books.

This book begins with an introductory chapter summarizing the history of fluid mechanics. It then moves on to the essential mathematics and physics needed to understand and work in fluid mechanics. Analytical treatments are based on the Navier-Stokes equations.

This book is intended to present for the first time experimental methods to measure equilibria states of pure and mixed gases being adsorbed on the surface of solid materials. It has been written for engineers and scientists from industry and academia who are interested in adsorption based gas separation processes and/or in using gas adsorption for characterization of the porosity of solid materials. This book is the result of a fruitful collaboration of a theoretician (JUK) and an experimentalist (RS) over more than twelve years in the field of gas adsorption systems at the Institute of Fluid- and Thermodynamics (IFT) at the University of Siegen, Siegen, Germany. This collaboration resulted in the development of several new methods to measure not only pure gas adsorption, but gas mixture or coadsorption equilibria on inert porous solids. Also several new theoretical results could be achieved leading to new types of so-called adsorption isotherms based on the concepts of molecular association and - phenomenologically speaking - on that of thermodynamic phases of fractal dimension. Naturally, results of international collaboration of the authors over the years (1980-2000) also are included.

The rare earths play a unique role in science. These seventeen related elements afford a panoply of subtle variations deriving from the systematic development of their electronic configurations, allowing a test of theory with excellent resolution. In contrast they find widespread use in even the most mundane processes such as steel making, for polishing materials and gasoline cracking catalysts. In between are exotic uses such as TV screen phosphors, lasers, high strength permanent magnets and chemical probes. This multi-volume handbook covers the entire rare earth field in an integrated manner. Each chapter is a comprehensive up-to-date, critical review of a particular segment of the field. The work offers the researcher and graduate student alike, a complete and thorough coverage of this fascinating field.

Table of contents P.L.A. Popelier: Quantum Chemical Topology: on Bonds and Potentials.- A. Soncini, P.W. Fowler, L.W. Jenneskens: Angular Momentum and Spectral Decomposition of Ring Currents: Aromaticity and the Annulene Model.- S.L. Price, L.S. Price: Modelling Intermolecular Forces for Organic Crystal Structure Prediction.- C. Millot: Molecular Dynamics Simulations and Intermolecular Forces.- S. Tsuzuki: Interactions with Aromatic Rings