This book gives physical chemists a broader view of potential biological applications of their techniques for the study of nucleic acids in the gas phase. It provides organic chemists, biophysicists, and pharmacologists with an introduction to new techniques they can use to find the answers to yet unsolved questions. Laboratory sciences have bloomed with a variety of techniques to decipher the properties of the molecules of life. This volume introduces techniques used to investigate the properties of nucleic acids in the absence of solvent. It highlights the specificities pertaining to the studies of nucleic acids, although some of the techniques can similarly be applied to the study of other biomolecules, like proteins. The first part of the book introduces the techniques, from the transfer of nucleic acids to the gas-phase, to their detailed physico-chemical investigation. Each chapter is devoted to a specific molecular property, and illustrates how various approaches (experimental and theoretical) can be combined for the interpretation.
The second part of the book is devoted to applying the gas-phase approaches to solve specific questions related to the biophysics, biochemistry or pharmacology of nucleic acids.

A large amount of experimental data has been published since the debut of the original CRC Handbook of Thermodynamic Data of Aqueous Polymer Solutions. Incorporating new and updated material, the CRC Handbook of Phase Equilibria and Thermodynamic Data of Aqueous Polymer Solutions provides a comprehensive collection of thermodynamic data of polymer solutions. It helps readers quickly retrieve necessary information from the literature, and assists researchers in planning new measurements where data are missing. A valuable resource for the modern chemistry field, the Handbook clearly details how measurements were conducted and methodically explains the nomenclature. It presents data essential for the production and use of polymers as well as for understanding the physical behavior and intermolecular interactions in polymer solutions.

Over the past decade, numerous books have attempted to explain ions in aqueous solutions in relation to biophysical phenomena. Ions in Water and Biophysical Implications, from Chaos to Cosmos offers a physicochemical point of view of the spread of this matter and suggests innovative solutions that will challenge the biophysics research establishment. Starting with a throughout discussion of the properties of liquid water, in particular as a structured liquid with an extensive hydrogen bonded structure, the book examines water as a solvent for gases, non-electrolytes, and electrolytes and reviews the properties, sizes and thermodynamics of isolated and aqueous ions, as well as their interactions, including those of polyelectrolytes. The effects of ions on water structure, including those on solvent dynamics and certain thermodynamic quantities, are presented. This volume investigates water surfaces with its vapour, with another liquid, and with a solid, as well as the effects of solutes, including simple ions and the water-miscible non-electrolytes. Surfaces are relevant to biomolecular and colloidal systems and the book discusses briefly surfactants, micelles and vesicles. Finally, the book concludes with a review of the various biophysical implications involving chaotropic and kosmotropic ions in homogeneous solutions and the Hofmeister series for ions concerning biomolecular and colloidal systems and some aspects of protein hydration and K+/Na+ selectivity in ion channels. Ions in Water and Biophysical Implications, from Chaos to Cosmos will appeal to physical chemists, biophysicists, biochemists, as well as to all students and researchers involved in the study of aqueous solutions.

This monograph consists of the proceedings of the Fifth International Symposium on the Activation of Dioxygen and Homogeneous Catalytic Oxidation, held in College Station, Texas, March 14-19, 1993. It contains an introductory chapter authored by Professors D. H. R. Barton and D. T. Sawyer, and twenty-nine chapters describing presentations by the plenary lecturers and invited speakers. One of the invited speakers, who could not submit a manuscript for reasons beyond his control, is represented by an abstract of his lecture. Also included are abstracts of forty-seven posters contributed by participants in the symposium. Readers who may wish to know more about the subjects presented in abstract form are invited to communicate directly with the authors of the abstracts. This is the fifth international symposium that has been held on this subject. The first was hosted by the CNRS, May 21-29, 1979, in Bendor, France (on the Island of Bandol). The second meeting was organized as a NATO workshop in Padova, Italy, June 24-27, 1984. This was followed by a meeting in Tsukuba, Japan, July 12-16, 1987. The fourth symposium was held at Balatonfured, Hungary, September 10-14, 1990. The sixth meeting is scheduled to take place in Delft, The Netherlands (late Spring, 1996); the organizer and host will be Professor R. A. Sheldon.

This book is devoted to research in the actual field of mathematical modeling in modern problems of plasma physics associated with vibrations and wake waves excited by a short high-power laser pulse. The author explores the hydrodynamic model of the wake wave in detail and from different points of view, within the framework of its regular propagation, a development suitable for accelerating electrons, and the final tipping effect resulting in unregulated energy transfer to plasma particles. Key selling features: Presents research directly related to the propagation of super-power short laser pulses (subject of the 2018 Nobel Prize in Physics). Presents mathematical modeling of plasma physics associated with vibrations and wake waves excited by a short high-power laser pulse. Includes studies of large-amplitude plasma oscillations. Most of the presented results are of original nature and have not appeared in the domestic and foreign scientific literature Written at a level accessible for researchers, academia, and engineers.

From reviews of the series:
'Many of the articles are indeed accessible to any interested nonspecialist, even without theoretical background.'
Journal of the American Chemical Society
'...an invaluable resource for the serious molecular modeler.' Chemical Design Automation News

This book explores the remarkable information correspondences and probability structures of proteins. Correspondences are pervasive in biochemistry and bioinformatics: proteins share homologies, folding patterns, and mechanisms. Probability structures are just as paramount: folded state graphics reflect Angstrom-scale maps of electron density. The author explores protein sequences (primary structures), both individually and in sets (systems) with the help of probability and information tools. This perspective will enhance the reader's knowledge of how an important class of molecules is designed and put to task in natural systems, and how we can approach class members in hands-on ways.

The purpose of this easy-to-use handbook is to provide a quick, accessible reference to nucleobase complexes. It describes these complexes with reference to methods of preparation, their characterization, and their toxicity and therapeutic indices. It lists the modes of coordination together with the relevant spectral data and major methods of investigation. This concise resource guide also includes data on the uncomplexed bases, such as solubility, pk, accepted structures in the solid state and solutions, and the natural occurrence of the base. Investigators in the fields of transition metal chemistry, biological inorganic chemistry and those working in medical laboratories will find this handbook indispensable.

This handbook describes methods of preparation, characterization, toxicity, and therapeutic indices of transition metal complexes of the naturally occurring heterocyclic nucleobases and their derivatives. Modes of coordination are listed together with the relevant spectral data and major methods of investigation. Where appropriate, the spectrum of the sample is included in the pertinent section on spectroscopy. Data on the uncomplexed bases, such as solubility, pK, accepted structure(s) in the solid state and solutions, and the natural occurrence of the base are also included. Volume II of this work provides the spectroscopic data to accompany Volume I. Volume II is divided into two sections: Section 1 summarizes the data and Section 2 is comprised of figures. In Section 1, the complexes are arranged according to the method of study. In Section 2, figures are listed by base type and follow the sequence of Volume I, mainly complexes of the pyrimidine bases, nucleosides and nucleotides, and then purine bases, nucleosides, and nucleotides.

This book is a comprehensive summary of 50 years of research from theoretical predictions to experimental confirmation of the manifestation of spin exchange in EPR spectroscopy. The author unfolds the details of comprehensive state of the art of theoretical calculations, which have been proven to become the core of the paradigm shift in spin exchange and set the direction for the future of spin exchange research. The book refers to important experimental data that confirms the theory. It describes the modern protocol for determining the bi-molecular spin exchange rate from the EPR spectra, which will be especially interesting for experimentalists. Given its scope, the book will benefit all researchers engaged in theory and experiments in the area of spin exchange and its manifestations in EPR spectroscopy, where many remarkable applications of the spin probe have been developed.

Concepts, procedures and programs described in this book make it possible for readers to solve both simple and complex equilibria problems quickly and easily and to visualize results in both numerical and graphical forms. They allow the user to calculate concentrations of reactants and products for both simple and complicated situations. The user can spend less time doing calculations and more time thinking about what the results mean in terms of a larger problem in which she or he may be interested.

Our understanding of the properties of materials, from drugs and proteins to catalysts and ceramics, is almost always based on structural information. This book describes the new developments in the realm of powder diffraction which make it possible for scientists to obtain such information even from polycrystalline materials. Written and edited by experts active in the field, and covering both the fundamental and applied aspects of structure solution from powder diffraction data, this book guides both novices and experienced practitioners alike through the maze of possibilities.

Any study on the historical evolution of nations and countries points out the decisive importance of productivity trends. We are all very familiar with the main evolution which started with a hunting society at the dawn of civilization, then moved to an agricultural society, and quickly to craftsmanship and com merce. The beginning of the industrial society dates back to the end of the eighteenth century in England, with the introduction of the assembly line in the textile and smelting industries. However, in the last few decades, we are becoming more and more acutely aware of the paramount importance of the production of "information". Indeed, according to a few economists today, we should be classified as living in an information society which has superseded the industrial society. At this point it simply becomes necessary to talk about the computer informa tion industry, which is more and more pervading our lives, from the personal computer, to the workstation, to information networks and electronic mail, to the blueprint executed by robots, to the supercomputer necessary in any major scientific and engineering task. The computer has already brought about a momentous change in the production line - less and less man-size, more and more robot-size. But this rush to tech nical innovation has not stopped at this point. Artificial intelligence and expert systems are becoming a more and more important factor for production by many enterprises and activities.

The subject of this book is truly original. By encoding of algebraic equations into graphs-originally a purely pedagogical technique-the exploration of physics and physical chemistry reveals common pictures through all disciplines. The hidden structure of the scientific formalism that appears is a source of astonishment and provides efficient simplifications of the representation of physical laws. Understanding Physics and Physical Chemistry Using Formal Graphs is organized according to the structures emerging from formal graphs, from simple to elaborate, providing after each series of case studies the theoretical elements necessary for understanding their common features. More than 80 case studies are tackled in domains ranging from translational mechanics to Newtonian gravitation to chemical reactions. With the help of this new tool, the modeling of physical phenomena becomes a fascinating cross-disciplinary exploration. The graphs encourage a visual, unified comprehension of the relationships between physical concepts and variables, properties, and operators. Out-of-the-box and thought provoking, this book inspires lively discussions and fruitful thinking about the connections between mechanics, chemical reactivity, electrodynamics, thermodynamics, and more.

Certain small solid particles are surface-active at fluid interfaces and thus are able to stabilize materials previously considered impossible to stabilize in their absence. Liquid marbles, particle-coated non-sticking liquid droplets, represent one of these materials. Preparation of liquid marbles was described only about 15 years ago and they are now widely studied by many research groups and numerous applications of liquid marbles have been advanced. The book is written for postgraduates and researchers working on the area who are training to become chemists, soft matter physicists, materials scientists, and engineers.

Molecular properties and reactions are controlled by electrons in the molecules. Electrons had been thought to be particles. Quantum mechanics showed that el- trons have properties not only as particles but also as waves. A chemical theory is required to think about the wave properties of electrons in molecules. These prop- ties are well represented by orbitals, which contain the amplitude and phase ch- acteristics of waves. This volume is a result of our attempt to establish a theory of chemistry in terms of orbitals - A Chemical Orbital Theory. The amplitude of orbitals represents a spatial extension of orbitals. An orbital strongly interacts with others at the position and in the direction of great extension. Orbital amplitude controls the reactivities and selectivities of chemical reactions. In the first paper on frontier orbital theory by Fukui the amplitude appeared in the form of its square, i.e., the density of frontier electrons in 1952 (Scheme 1). Orbital mixing rules were developed by Libit and Hoffmann and by Inagaki and Fukui in 1974 and Hirano and Imamura in 1975 to predict magnitudes of orbital amplitudes (Scheme 2) for understanding and designing stereoselective reactions.

This book provides the scientific community for the very first time, a comprehensive review on cucurbit[n]uril (CB[n], n = 510), a new family of molecular hosts, which has gained much attention in the new millennium for its exceptional molecular recognition ability. This pioneering publication starts with a brief overview on the history of CBs, followed by six chapters which cover the synthesis, structures, recognition properties of CBs; supramolecular assemblies built with CBs; applications of CBs; functionalization of CBs; applications of functionalized CBs; and CBs analogues and congeners. Full and up-to-date coverage of all the key issues in the area of CB chemistry are also provided, as are fresh perspectives.

The authors examine topics in modern physics and offer a unitary and original treatment of the fundamental problems of the dynamics of physical systems, as well as a description of the nuclear matter within a framework of general relativity. They show that some physical phenomena studied at two different resolution scales (e.g. microscale, cosmological scale), apparently with no connection between them, become compatible by means of the operational procedures, acting either as some "hidden" symmetries, or harmonic-type mappings. The book is addressed to the students, researchers and university/high school teachers working in the fields of mathematics, physics, and chemistry.

Experiments in Nuclear Science is an introductory-level laboratory manual providing hands-on opportunities for developing insights into the origins and properties of nuclear radiations, their interactions with matter, their detection and measurement, and their applications in the physical and life sciences. Based on experiments successfully performed by hundreds of students at Rutgers University and the University of Wisconsin, this manual can be used as a stand-alone volume or alongside a textbook such as Introduction to Nuclear Science by Jeff C. Bryan. Relevant to a range of courses Each of the 32 exercises includes an overview of the scientific phenomenon, instructions for conducting the experiments and recording the data, directions for analyzing the data and reporting the results, specific questions relating to the experiments, and several problems relating to the scientific phenomena being investigated. Validated for safety and pedagogy in the undergraduate instructional laboratory, the exercises can be used in an undergraduate course in nuclear science. Individual exercises can also be adopted to demonstrate fundamental principles in a general science course as well as introductory biology and chemistry courses. Making use of off-the-shelf instrumentation, these exercises can be performed in a conventional laboratory under the supervision of an experienced instructor. Applicable to numerous career fields Demonstrating fundamental principles, the concepts explored through these experiments are relevant to a host of career opportunities, including those in the health sciences, the nuclear power industry, regulatory agencies, and waste management services.

Until the late 20th century, computational studies of biomolecules and nanomaterials had considered the two subjects separately. A thorough presentation of state-of-the-art simulations for studying the nanoscale behavior of materials, Simulations in Nanobiotechnology discusses computational simulations of biomolecules and nanomaterials together. The book gives readers insight into not only the fundamentals of simulation-based characterizations in nanobiotechnology, but also in how to approach new and interesting problems in nanobiotechnology using basic theoretical and computational frameworks. Presenting the simulation-based nanoscale characterizations in biological science, Part 1: Describes recent efforts in MD simulation-based characterization and CG modeling of DNA and protein transport dynamics in the nanopore and nanochannel Presents recent advances made in continuum mechanics-based modeling of membrane proteins Summarizes theoretical frameworks along with atomistic simulations in single-molecule mechanics Provides the computational simulation-based mechanical characterization of protein materials Discussing advances in modeling techniques and their applications, Part 2: Describes advances in nature-inspired material design; atomistic simulation-based characterization of nanoparticles' optical properties; and nanoparticle-based applications in therapeutics Overviews of the recent advances made in experiment and simulation-based characterizations of nanoscale adhesive properties Suggests theoretical frameworks with experimental efforts in the development of nanoresonators for future nanoscale device designs Delineates advances in theoretical and computational methods for understanding the mechanical behavior of a graphene monolayer The development of experimental apparatuses has paved the way to observing physics at the nanoscale and opened a new avenue in the fundamental understanding of the physics of various objects such as biological materials and nanomaterials. With expert contributors from around the world, this book addresses topics such as the molecular dynamics of protein translocation, coarse-grained modeling of CNT-DNA interactions, multi-scale modeling of nanowire resonator sensors, and the molecular dynamics simulation of protein mechanics. It demonstrates the broad application of models and simulations that require the use of principles from multiple academic disciplines.

Support vector machines (SVMs) are used in a range of applications, including drug design, food quality control, metabolic fingerprint analysis, and microarray data-based cancer classification. While most mathematicians are well-versed in the distinctive features and empirical performance of SVMs, many chemists and biologists are not as familiar with what they are and how they work. Presenting a clear bridge between theory and application, Support Vector Machines and Their Application in Chemistry and Biotechnology provides a thorough description of the mechanism of SVMs from the point of view of chemists and biologists, enabling them to solve difficult problems with the help of these powerful tools. Topics discussed include: Background and key elements of support vector machines and applications in chemistry and biotechnology Elements and algorithms of support vector classification (SVC) and support vector regression (SVR) machines, along with discussion of simulated datasets The kernel function for solving nonlinear problems by using a simple linear transformation method Ensemble learning of support vector machines Applications of support vector machines to near-infrared data Support vector machines and quantitative structure-activity/property relationship (QSAR/QSPR) Quality control of traditional Chinese medicine by means of the chromatography fingerprint technique The use of support vector machines in exploring the biological data produced in OMICS study Beneficial for chemical data analysis and the modeling of complex physic-chemical and biological systems, support vector machines show promise in a myriad of areas. This book enables non-mathematicians to understand the potential of SVMs and utilize them in a host of applications.

Hundreds of lubricant additives are available industry-wide to improve base stock properties and protect metal surfaces; however, the wrong combination of these commodities can result in substandard performance. Surface Activity of Petroleum Derived Lubricants explains how surface activity is affected by several factors: the interfacial properties of lube oil base stocks at oil/surface interfaces, lubricant solvency properties, additive interactions, and variations in temperature. The book provides an understanding of these factors that will influence proper selection of base stocks and additives necessary for resisting foaming and air entrainment, inhibiting rust and corrosion, preventing wear, and controlling emulsification and demulsification. Using 300 tables to provide experimental data from books, journals, and the patent literature, this practical and comprehensive reference examines: the refining of lube oil base stocks the chemistry of additives the formulation technology of lubricants the performance of the most important finished products such as turbine oils, hydraulic fluids, and engine oils Insight into these variables enables petroleum chemists and engineers to choose the right lubricant base stock and additive combination. By becoming aware of these important elements, those in industry are better able to make the right choices, leading to reduced costs, improved performance, and better management of production timelines.

The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided that sufficient computational resources are available. Until recently, these hierarchies have not been available in condensed-phase chemistry, but recent advances in the field have now led to a group of methods that are capable of reaching this goal. Accurate Condensed-Phase Quantum Chemistry addresses these new methods and the problems to which they can be applied. The book begins with an overview of periodic treatments of electron correlation, with an emphasis on the algorithmic features responsible for their computational efficiency. The first section of the book: Describes the Laplace-transform approach to periodic second-order perturbation theory (MP2) Examines local and density fitted schemes for MP2 in crystalline systems Presents test calculations for a variety of systems with small and medium-sized unit cells The next section focuses on methods based on treatment of the periodic solid in terms of fragments. This part of the book: Explores the incremental many-body scheme for electron correlation in solids, and describes progress towards metals and molecules on surfaces Describes the hierarchical method as an alternative fragment-based approach to electron correlation in crystalline solids, using conventional molecular electronic structure methods Examines electrostatically embedded many-body expansion for large systems, with an emphasis on molecular clusters and molecular liquids Explores delocalized and localized orbital approaches to the electronic structures of periodic and non-periodic solids Lastly, the book describes a practical method by which conventional molecular electronic structure theory can be applied to molecular liquids and solids. Along with the methodology, it presents results on small to medium water clusters as well as on liquid water.

Thermodynamics and information touch theory every facet of chemistry. However, the physical chemistry curriculum digested by students worldwide is still heavily skewed toward heat/work principles established more than a century ago. Rectifying this situation, Chemical Thermodynamics and Information Theory with Applications explores applications drawn from the intersection of thermodynamics and information theory-two mature and far-reaching fields. In an approach that intertwines information science and chemistry, this book covers: The informational aspects of thermodynamic state equations The algorithmic aspects of transformations-compression, expansion, cyclic, and more The principles of best-practice programming How molecules transmit and modify information via collisions and chemical reactions Using examples from physical and organic chemistry, this book demonstrates how the disciplines of thermodynamics and information theory are intertwined. Accessible to curiosity-driven chemists with knowledge of basic calculus, probability, and statistics, the book provides a fresh perspective on time-honored subjects such as state transformations, heat and work exchanges, and chemical reactions.

The power of electrochemical measurements in respect of thermodynamics, kinetics and analysis is widely recognised but the subject can be unpredictable to the novice even if they have a strong physical and chemical background, especially if they wish to pursue quantitative measurements. Accordingly, some significant experiments are perhaps wisely never attempted while the literature is sadly replete with flawed attempts at rigorous voltammetry.This textbook considers how to implement designing, explaining and interpreting experiments centered on various forms of voltammetry (cyclic, microelectrode, hydrodynamic, etc.). The reader is assumed to have knowledge of physical chemistry equivalent to Master's level but no exposure to electrochemistry in general, or voltammetry in particular. While the book is designed to stand alone, references to important research papers are given to provide an introductory entry into the literature.The third edition contains new material relating to electron transfer theory, experimental requirements, scanning electrochemical microscopy, adsorption, electroanalysis and nanoelectrochemistry.