This book focuses on broadly defined areas of chemical information science- with special emphasis on chemical informatics- and computer-aided molecular design. The computational and cheminformatics methods discussed, and their application to drug discovery, are essential for sustaining a viable drug development pipeline. It is increasingly challenging to identify new chemical entities and the amount of money and time invested in research to develop a new drug has greatly increased over the past 50 years. The average time to take a drug from clinical testing to approval is currently 7.2 years. Therefore, the need to develop predictive computational techniques to drive research more efficiently to identify compounds and molecules, which have the greatest likelihood of being developed into successful drugs for a target, is of great significance. New methods such as high throughput screening (HTS) and techniques for the computational analysis of hits have contributed to improvements in drug discovery efficiency. The SARMs developed by Jurgen and colleagues have enabled display of SAR data in a more transparent scaffold/functional SAR table. There are many tools and databases available for use in applied drug discovery techniques based on polypharmacology. The cheminformatics approaches and methodologies presented in this volume and at the Skolnik Award Symposium will pave the way for improved efficiency in drug discovery. The lectures and the chapters also reflect the various aspects of scientific enquiry and research interests of the 2015 Herman Skolnik award recipient.

This book addresses one of the most challenging problems that plagues the environmental field today-subsurface contamination. The past three decades have ushered in various methods for removal of organic and inorganic contaminants from the subsurface to varying degrees of effectiveness. Because of the site-to-site variability in the nature of contamination characteristics, the pattern of waste disposal and accidental releases, the site characteristics and thus contaminant behavior, and hydrologic conditions, predicting the effectiveness of one treatment method over another is a daunting task. Field demonstration of innovative technologies is a key step in their development, however, only after successful scale-up from laboratory testing. This book features chapters written by researchers who have linked laboratory- and field-scales in efforts to find creative, cost-effective methods for prediction of successful remediation of contaminated soil and ground water. State-of-the-art technologies using physicochemical removal methods and biological methods are discussed in the context of not only their effectiveness in remediating organic and inorganic wastes from various subsurface environments but also in terms of useful flask-scale methods for measuring and predicting their field-scale effectiveness. Chapters address sorption and hydrolysis of pesticides by organoclays, use of Fentons agents to destroy chlorinated solvents removed from the subsurface by granulated activated carbon, methanol flushing as a means of removing toxaphene from soils, natural attenuation as a method for effectiveness of remediation metals and biodegrading acid-mine drainage constituents, and biodegradation ofradiologically contaminated soils. Also addressed in this book are current and future methods of assessing microbiological activity potential and diversity and of modeling biodegradation, contaminant flux, and gaseous transport in the subsurface.

Dalton's theory of the atom is generally considered to be what made the atom a scientifically fruitful concept in chemistry. To be sure, by Dalton's time the atom had already had a two-millenium history as a philosophical idea, and corpuscular thought had long been viable in natural philosophy (that is, in what we would today call physics).
Atoms in Chemistry will examine episodes in the evolution of the concept of the atom, particularly in chemistry, from Dalton's day to our own. It begins with an overview of scientific atomic theories from the 17th through 20th centuries that analyzes corpuscular theories of matter proposed or entertained by natural philosophers in the 17th century. Chapters will focus on philosophical and religious conceptions of matter, 19th-century organic structural theories, the debate surrounding the truth of the atomic-molecular theory, and physical evidence accumulated in the late 19th and early 20th centuries that suggested that atoms were actually real, even if they were not exactly as Dalton envisioned them. The final chapter of this book takes the reader beyond the atom itself to some of the places associated with the history of scientific atomism. As a whole, this volume will serve as a passport to important episodes from the more than 200-year history of atoms in chemistry.

The American Chemical Society (ACS) Committee on Analytical Reagents sets the specifications for most chemicals used in analytical testing. Currently, the ACS is the only organization in the world that sets requirements and develops validated methods for determining the purity of reagent chemicals. These specifications have also become the de facto standards for chemicals used in many high-purity applications. Publications and organizations that set specifications or promulgate analytical testing methods-such as the United States Pharmacopeia and the U.S. Environmental Protection Agency-specify that ACS reagent-grade purity be used in their test procedures. The Eleventh Edition incorporates the "supplements" accumulated over the past eight years, removes some obsolete test methods, improves instructions for many existing ones, and also introduces some new methods. Overall, the safety, accuracy, or ease of use in specifications for about 70 of the 430 listed reagents has been improved, and seven new reagents have been added.

Consumers, regulators, and the food industry increasingly require that foods comply not only with label descriptions of food content, but also with information regarding the food's origin. For example, the wine industry has a long history of labeling wines based on varietal, regional, or age (vintage)-related properties. However, regulatory agencies are now beginning to require methods to confirm this label information. Food retailers are also facing voluntary or mandatory labeling requirements that will indicate regional or country-of-origin, species and/or varietal information. As a result, development of reliable analytical methods to confirm the authenticity of the label information is needed. This book presents the latest research on food and wine authentication. The chapters are authored by leading international scientists whose research focuses on the development and application of analytical methodologies used for the authentication of food and beverages.

Nanoscale Materials in Chemistry describes research on the development of catalysts and adsorbents based on nanoscale materials. It includes new fundamental research and applications, beginning with a review of research on the development of nanoscale metal oxides that have environmental applications. Information on product development is described for selected products that have been developed and commercialized.
This book is for scientists and engineers who are engaged in research, development, and commercialization of nanoscale materials for environmental applications. Those interested in the pathway from idea to product will find this book valuable to them. Those interested in sustainable indoor environments will find new information on in room devices that may be able to reduce energy use in buildings. Toxicology and product safety are included as well.

Revise smart and save! Our Revision Workbooks are designed to help students develop vital skills throughout the course in preparation for the exam with: One-to-one page match with the OCR AS/A level Chemistry Revision Guide so you can find the practice you need quickly and easily Skills building pages and practice questions in the style of the new exams Guided support and hints providing additional scaffolding, helping you avoid common pitfalls Full set of practice papers written to match the new specification exactly

This book is targeted for chemists and environmental scientists and engineers who are engaged in understanding the chemistry of high-valent iron (Ferrate) and in applications of chemical oxidants to treat contaminants in water, wastewater, and industrial effluents. This book will be of interest to biochemical engineers and microbiologists who want to understand Ferrate's disinfection performance. Additionally, the book will be of tremendous interest to graduate students who are performing research on the understanding of the mechanism of higher oxidation states of iron and in developing innovative drinking water and wastewater treatment technologies.
This book addresses synthesis and properties of Ferrate(VI), which is an environmentally friendly chemical for oxidation, coagulation, and disinfection for the multipurpose treatment of water and wastewater. It provides information on using different approaches to synthesize ferrate(VI). New processes to synthesize ferrate(VI) are detailed. Properties and generations of high oxidation states of iron including ferrate(IV) and ferrate(V) are discussed. Interestingly, possible formations of iron in unusual oxidation states, +7 and +8 are also discussed. The potential use of ferrate(VI) in high energy density rechargeable batteries is thoroughly reviewed. Chapters of the book demonstrate development of new technology for removing emerging pollutants without forming toxic side reactions or by-products. Examples include endocrine disruptors (EDs) and pharmaceuticals, which are of a great concern because of their possible toxic effects on humans and the ecology of the environment. Ferrate(VI) is an emerging water-treatment disinfectant, whichcan address the concerns raised by the currently used oxidants and disinfectants. Interestingly, ferrate(VI) does not react with the bromide ion; carcinogenic bromate ion would thus not be produced in the treatment of bromide-containing water. Ferrate(VI) can inactivate chlorine resistant bacteria. This book also provides information on the means to oxidize highly resistant organics and microorganisms in order to design appropriate remediation and water treatment technology which is cleaner and greener.

Inspired by the opportunities and challenges presented by rapid advances in the fields of retrieval of chemical and other scientific information, several speakers presented at a symposium, The History of the Future of Chemical Information, on Aug. 20, 2012, at the 244th Meeting of the American Chemical Society in Philadelphia, PA. Storage and retrieval is of undeniable value to the conduct of chemical research. The participants believe that past practices in this field have not only contributed to the increasingly rapid evolution of the field but continue to do so, hence the somewhat unusual title. Even with archival access to several of the presentations, a number of the presenters felt that broader access to this information is of value. Thus, the presenters decided to create an ACS Symposium book based on the topic, with the conviction that it would be valuable to chemists of all disciplines. The past is a moving target depending on the vagaries of technology, economics, politics and how researchers and professionals choose to build on it. The aim of The History of the Future of Chemical Information is to critically examine trajectories in chemistry, information and communication as determined by the authors in the light of current and possible future practices of the chemical information profession. Along with some additional areas primarily related to present and future directions, this collection contains most of the topics covered in the meeting symposium. Most of the original authors agreed to write chapters for this book. Much of the historical and even current material is scattered throughout the literature so the authors strived to gather this information into a discrete source. Faced with the rapid evolution of such aspects as mobile access to information, cloud computing, and public resource production, this book will be not only of interest but provide valuable insight to this rapidly evolving field, both to practitioners within the field of chemical information and chemists everywhere whose need for current and accurate information on chemistry and related fields is increasingly important.

The chapters in this monograph are contributions from the Advances in Quantum Monte Carlo symposium held at Pacifichem 2010, International Chemical Congress of Pacific Basin Societies. The symposium was dedicated to celebrate the career of James B. Anderson, a notable researcher in the field. Quantum Monte Carlo provides an ab initio solution to the Schroedinger equation by performing a random walk through configuration space in imaginary time. Benchmark calculations suggest that its most commonly-used variant, "fixed-node" diffusion Monte Carlo, estimates energies with an accuracy comparable to that of high-level coupled-cluster calculations. These two methods, each having advantages and disadvantages, are complementary "gold-standards" of quantum chemistry. There are challenges facing researchers in the field, several of which are addressed in the chapters in this monograph. These include improving the accuracy and precision of quantum Monte Carlo calculations; understanding the exchange nodes and utilizing the simulated electron distribution; extending the method to large and/or experimentally-challenging systems; and developing hybrid molecular mechanics/dynamics and Monte Carlo algorithms.

Low-Energy Nuclear Reactions and New Energy is a summary of selected experimental and theoretical research performed over the last 19 years that gives profound and unambiguous evidence for low energy nuclear reaction (LENR), historically known as cold fusion.
In 1989, the subject was announced with great fanfare, to the chagrin of many people in the science community. However, the significant claim of its discoverers, Martin Fleischmann and Stanley Pons, excess heat without harmful neutron emissions or strong gamma radiation, involving electrochemical cells using heavy water and palladium, has held strong.
In recent years, LENR, within the field of condensed matter nuclear science, has begun to attract widespread attention and is regarded as a potential alternative and renewable energy source to confront climate change and energy scarcity. The aim of the research is to collect experimental findings for LENR in order to present reasonable explanations and a conclusive theoretical and practical working model.
The goal of the field is directed toward the fabrication of LENR devices with unique commercial potential demonstrating an alternative energy source that does not produce greenhouse gases, long-lived radiation or strong prompt radiation. The idea of LENR has led to endless discussions about the kinetic impossibility of intense nuclear reactions with high coulomb barrier potential. However, recent theoretical work may soon shed light on this mystery.
Understanding this process is one of the most challenging and perhaps important issues in the scientific world. This book includes previously unpublished studies, new and controversial theories to approach LENR with access to new sources and experimental results. The book offers insight into this controversial subject and will help readers re-evaluate their perspective on LENR as a possible alternative energy source.

Students taught with inquiry-based methods have been shown to make significant progress in their ability to formulate hypotheses, make proper assumptions, design and execute investigations, understand variables, record data, and synthesize new knowledge. are taught with it. This text presents a series of experiments that are intended to serve as the solid basis for a first-year chemistry or physical sciences course, using an inquiry based approach. Each provides: 1)instructions for an experiment; 2) in-depth teachers notes and 3) a sample lab report.

Chemometrics and Chemoinformatics gives chemists and other scientists an introduction to the field of chemometrics and chemoinformatics. Chemometrics is an approach to analytical chemistry based on the idea of indirect observation. Measurements related to the chemical composition of a substance are taken, and the value of a property of interest is inferred from them through some mathematical relation. Basically, chemometrics is a process. Measurements are made, data is collected, and information is obtained to periodically assess and acquire knowledge. This, in turn, has led to a new approach for solving scientific problems: (1) measure a phenomenon or process using chemical instrumentation that generates data inexpensively, (2) analyze the multivariate data, (3) iterate if necessary, (4) create and test the model, and (5) develop fundamental multivariate understanding of the process. Chemoinformatics is a subfield of chemometrics, which encompasses the analysis, visualization, and use of chemical structural information as a surrogate variable for other data or information. The boundaries of chemoinformatics have not yet been defined. Only recently has this term been coined. Chemoinformatics takes advantage of techniques from many disciplines such as molecular modeling, chemical information, and computational chemistry. The reason for the interest in chemoinformatics is the development of experimental techniques such as combinatorial chemistry and high-throughput screening, which require a chemist to analyze unprecedented volumes of data. Access to appropriate algorithms is crucial if such experimental techniques are to be effectively exploited for discovery. Many chemists want to use chemoinformatic methods in their work but lack the knowledge required to decide which techniques are the most appropriate.

Tools of Chemistry Education Research meets the current need for information on more in-depth resources for those interested in doing chemistry education research. Renowned chemists Diane M. Bunce and Renee S. Cole present this volume as a continuation of the dialogue started in their previous work, Nuts and Bolts of Chemical Education Research. With both volumes, new and experienced researchers will now have a place to start as they consider new research projects in chemistry education. Tools of Chemistry Education Research brings together a group of talented researchers to share their insights and expertise with the broader community. The volume features the contributions of both early career and more established chemistry education researchers, so as to promote the growth and expansion of chemistry education. Drawing on the expertise and insights of junior faculty and more experienced researchers, each author offers unique insights that promise to benefit other practitioners in chemistry education research.

Since their discovery, disinfection by-products (DBPs) have become one of the major driving forces in drinking water regulations, research and water utility operations throughout the world. The list of DBPs that can occur in treated drinking waters has grown from a few trihalomethanes to a long list of halogenated and non-halogenated organic or inorganic compounds. This list is expected to continue to grow as the analytical techniques are improved, as more information on their toxicity is developed, and as more occurrence studies are conducted. This book documents the latest DBP research findings, including emerging issues and state-of-the-art studies. Specifically, papers on the occurrence, formation, control, and health effects of emerging (unregulated) halogenated (e.g., brominated) and nonhalogenated (e.g., nitrosamines) DBPs (e.g., emerging nitrogenous vs. regulated carbonaceous DBPs) are presented. In addition to the characterization and reactivity of natural organic matter to form DBPs, new studies on algal organic matter and treated wastewater as sources of DBPs and their precursors are discussed.

Following Ionic Liquids: Industrial Applications to Green Chemistry, SS #818, by the same editors, this book focuses on exciting new developments in ionic liquids.

This is a textbook on the theory and calculation of molecular electromagnetic and spectroscopic properties designed for a one-semester course with lectures and exercise classes. The idea of the book is to provide thorough background knowledge for the calculation of electromagnetic and spectroscopic properties of molecules with modern quantum chemical software packages.
The book covers the derivation of the molecular Hamiltonian in the presence of electromagnetic fields, and of time-independent and time-dependent perturbation theory in the form of response theory. It defines many molecular properties and spectral parameters and gives an introduction to modern computational chemistry methods.

In the later part of the 20th century, the United States experienced a remarkable surge in public interest toward medicinal and aromatic crops and this trend continues. This consumer interest helped create a significant demand for plants with culinary and medicinal applications as the public discovers their benefits for a wide range of applications. Consequently, this consumer call has generated a huge demand on farmers, but has also provided opportunities for new agricultural crops to support both fresh and dry raw material markets. Processing raw materials for end use by consumers introduces even more variables at all levels from harvesting to final desired product. Maintaining quality and authenticity throughout this process has inspired farmers, processing facilities, and regulatory agencies to adopt new practices and new laws to maintain safety and quality. Maintaining this quality and authenticity is often made possible using analytical methods for quality control, which subsequently triggered a demand for both regulatory agencies and scientists throughout the world. For aforementioned reasons, it is imperative that scientists continue to explore related topics from the field to the final consumer product. This book touches on many of the issues currently being addressed by scientists working to produce the desired consumer product while maintaining authenticity and quality and environmental stewardship.

The world-wide sales of polysiloxanes or silicones at the beginning of this new millennium is approximately $10 billion per year. Commercial products range from those entirely composed of silicone to products where the silicone is a low level but key component. This symposium covered the recent academic and technological developments behind silicones and silicone-modified materials and the sessions were well attended of wide interest to both the academic and industrial communities. The papers from our two highly successful symposia in this important area were published in the books Silicones and Silicone-Modified Materials, (Eds. S. J. Clarson, J. J. Fitzgerald, M. J. Owen and S. D. Smith), ACS Symposium Series Vol. 729 / Oxford University Press, 2000, ISBN 0-8412-3613-5 and Synthesis and Properties of Silicones and Silicone-Modified Materials, (Eds. S. J. Clarson, J. J. Fitzgerald, M. J. Owen, S. D. Smith and M. E. Van Dyke), ACS Symposium Series Vol 838 / Oxford University Press, 2003, ISBN 0-8412-3804-9

The American Chemical Society Committee on Analytical Reagents is the only organization in the world that sets requirements and develops validated methods for determining the purity of analytical reagents. For the first time, Reagent Chemicals, 10th Edition includes general physical properties and analytical uses for all reagent chemicals, nearly 500 chemicals. Thirty-two new reagents and three new classes of standard grade reference materials are introduced in this edition. In addition, the use of Inductively Coupled Plasma Mass Spectrometry (ICP-MS), which is recognized as the most powerful and flexible trace element technique, is now accepted as an analytical method in the 10th edition. Other improvements include a CAS number index, a separate index for standard grade reference materials, updated atomic weights, frequently used mathematical equations, complete assay calculations with titer values, a tutorial on how to read a monograph, and detailed tables of contents introducing each section.

Polymeric materials have been and continue to be a focus of research in the development of materials for energy conversion, storage and delivery applications (fuel cells, batteries, photovoltaics, capacitors, etc.). Significant growth in this field started in the early 1990s and has continued to grow quite substantially since that time. Polymeric materials now have a prominent place in energy research.
For polymers, particularly polyelectrolytes, being used in fuel cell and battery applications, the importance of chain microstructure, chain dynamics, and nanoscale morphology on the overall performance characteristics of these materials cannot be overstated. As further advancements are made in polymer chemistry, control of nanostructure and characterization, there is a necessity for organized forums that foster cross-fertilization of knowledge and ideas between experts in polymer chemistry, chemical engineering, and polymer physics. This volume is the result of such a forum.
Most of the chapters in this book are based on a cross-section of the oral presentations in a symposium on Polymers for Energy Storage and Delivery held in March of 2011 as part of the 241st ACS National Meeting & Exposition (Anaheim, CA). The book contains 17 chapters presented in two parts. Part one focuses on polymers for battery applications and will cover theory and modeling, novel materials, and materials characterization. Professor Janna Maranas has provided an excellent review of the current state of understanding in polyelectrolytes as ion conductors in batteries. Part two will focus on polymers for fuel cells and will cover novel materials, transport, and materials characterization with a brief introduction into the history of polyelectrolytes for fuel cells and the classes of materials being pursued. Realizing the common role that nanostructure plays in both battery and fuel cell applications, Professor Moon Jeong Park and coworkers have also contributed a chapter demonstrating the role of nanostructured polyelectrolyte systems in energy storage and delivery. In addition, the editors are pleased to have a chapter-contributed by Professor Howard Wang and staff scientists of the NIST Center for Neutron Research-on the most state-of-art, in-situ neutron methods for studying lithium ion batteries.

Developing innovative efficient and sensitive spectroscopic and optical techniques for studying biomedically relevant molecules, structures and processes in vitro and in vivo is a field of rapidly growing interest. This symposium book covers novel and exciting approaches in biomedical spectroscopy. Several chapters deal with infrared and Raman spectroscopy. These complimentary vibrational spectroscopic techniques are capable of monitoring molecular structures as well as structural changes. Such studies are of interest for understanding diseases at a molecular level as well as for developing techniques for efficient early diagnosis based on molecular structural information. The chapters demonstrate also applications vibrational spectroscopy in proteomics and the characterization of micro organisms. The second section of the book introduces surface enhanced Raman scattering (SERS), demonstrates the application of the effect in the biomedical field and develops the concept of multifunctional nanosensors. The measurement of intrinsic optical signals from biological objects such as nerve tissue are discussed in the next section of the book. Chapters deal also with Coherent anti-Stokes Raman scattering (CARS) and fluorescence fluctuation spectroscopy. Other chapters illustrate how photons of very different energies, in the Terahertz and in the ultra violet range, can be used to retrieve molecular structural information from native biomolecules. The electrical properties of protein molecules adsorbed onto a gold substrate are studied by using a scanning Kelvin nanoprobe in a microarray format. The final chapters in the book demonstrate the powerful combination of different spectroscopic techniques for the characterization of biomolecules as well as native and engineered biomaterials. These chapters combine information from Raman and Inelastic Neutron Scattering, optical absorbance and energy dispersive X-ray analysis, positron annihilation lifetime spectroscopy (PALS), 1H NMR, and 129Xe NMR X-ray diffraction and fluorescence resonance energy transfer.

Professors and research advisors have always endeavored to make the opportunity to gain new knowledge available to their students. However, new knowledge takes different forms. From a student perspective, it comes from reading textbooks and primary literature or attending classes and seminars. Professors share in these activities with their students, but they know that physically taking part in the acquisition of new knowledge through active research is where the true excitement begins. For many, if not all, faculty members research is the source of passion for chemistry, and sharing it with a rising generation of chemists often comprises a substantial part of the decision to pursue a career in the field of undergraduate education. These chapters and additional ones provide starting points for developing such a culture at the department level. In several cases the starting point is redesigning introductory or research methods courses to place a stronger emphasis on authentic research and its associated skills. In other cases the establishment of a thriving research group by one faculty member is the catalyst for initiating the departmental transformation. There are also several examples of how to set up an undergraduate research group in departments that place a heavy emphasis on research, and those that place less emphasis on research. Many of these offer roadmaps for developing interdisciplinary research groups or translating resource-intensive graduate-level research to an environment that is resource-restrictive. In still other cases the research has an experiential learning component. For many of the above examples the departmental/institutional role is not always obvious and may not be influential or important. This is a reminder that undergraduate research need not be "institutional" to be successful.

This book contains the plenary lectures from international experts, which were presented during the International Conference Polymer Networks, held in Moscow, April 1991. The book covers different areas of physics and chemistry of polymer networks, generated by the formation of chemical bonds. New theoretical and experimental results concerning the synthesis, structure and properties of such networks as recently obtained in scientific centres world-wide are extensively presented.

This ACS Symposium Series book evolved from the ACS symposium "Food Additives and Packaging" sponsored by the Division of Agricultural and Food Chemistry (AGFD) at the 245th ACS National Meeting & Exposition in New Orleans, LA, April 7-11, 2013. The book helps readers understand the rules and regulations governing the use of food additives and food packaging materials in the U.S. and globally. Furthermore, the book investigates novel materials and applications related to food additives and food packaging materials and explores concerns, issues, and current events in the field. The book particularly highlights global regulations, research, development, applications, and evaluation of food additives and food packaging materials. These areas are dynamic, constantly changing, and expected to attract the interest of a broad and diverse readership. Part I of this book highlights how food additives and packaging materials are classified and regulated in different parts of the world and addresses some of the scientific, legal, and practical issues related to these regulations from the perspective representatives. It contains monographs on general aspects of regulatory processes in various countries (U.S., EU, Thailand and Japan) and specific aspects, such as GRAS substances, color additives, enzymes, flavorings, safety assessments, and the National Environmental Policy Act (NEPA). Part II presents some current topics related to the research, development, applications, and evaluation of food additives and food packaging materials, with monographs on applying regulatory knowledge for packaging compliance and evaluating food packaging for pre-packaged irradiated food, and on various emerging technologies, such as a control release packaging system and high pressure processing that can improve the appearance, texture, taste, or shelf-life of food; it also includes monographs that discuss other aspects, such as bisphenol A, PET packaging materials, nanomaterials, and biomaterials.