This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.

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Reviews in Computational Chemistry

Reviews in Computational Chemistry, Volume 1

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литература 19 века

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Green Chemistry is a vitally important subject area in a world where being as green and environmentally sound as possible is no longer a luxury but a necessity. Its applications include the design of chemical products and processes that help to reduce or eliminate the use and generation of hazardous substances. Supercritical Fluids (SCFs) and Gas-Expanded Liquids (GXLs) are of great interest in green chemistry becauser either they are nontoxic and non-polluting solvents (like carbon dioxide or water) or they help one to avoid harmful intermediates through new processing routes. This book examines the use of SCFs and GXLs in catalysis, polymerization and many other major reactions and processes where avoiding the use of a hazardous solvent is beneficial for the environment and the economy. The additional control parameters resulting from the unique physico-chemical properties of such solvents are discussed and highlighted with numerous examples from the current literature and applications. The shift towards being as environmentally-friendly as possible has resulted in the need for this important volume on the topic of supercritical solvents. Edited by the leading experts in the field, Professors Walter Leitner and Phil Jessop, this is an essential resource for anyone wishing to gain an understanding of the world of green chemistry, as well as for chemists, environmental agencies and chemical engineers. The Handbook of Green Chemistry comprises of 9 volumes in total, split into 3 subject-specific sets. The three sets are available individually. All 9 volumes are available individually, too. Set I: Green Catalysis – Volume 1: Homogeneous Catalysis – Volume 2: Heterogeneous Catalysis – Volume 3: Biocatalysis Set II: Green Solvents – Volume 4: Supercritical Solvents – Volume 5: Reactions in Water – Volume 6: Ionic Liquids Set III: Green Processes – Volume 7: Green Synthesis – Volume 8: Green Nanoscience – Volume 9: Designing Safer Chemicals The Handbook of Green Chemistry is also available as Online Edition. Podcasts Listen to two podcasts in which Professor Paul Anastas and Journals Editor Paul Trevorrow discuss the origin and expansion of Green Chemistry and give an overview of The Handbook of Green Chemistry.

Green Solvents. Supercritical Solvents

How to use industry standards to create complete, consistent, and accurate equipment inventories The National Institute of Science and Technology estimates that the loss of information between the construction of buildings and their operation and maintenance costs facility owners $15.8 billion every year. This phenomenal loss is caused by inconsistent standards for capturing information about facilities and their equipment. In Equipment Inventories for Owners and Facility Managers, Robert Keady draws on his twenty+ years of experience in facility management and his intimate knowledge of CSI classification systems and standards to tackle this problem head-on. Using standards already in use in the AEC industry, he provides the road map for capturing everything owners and facility managers need to know to operate and maintain any facility. This comprehensive, step-by-step guide: Explains the different types of equipment inventories and why they are important Identifies and describes the types of information that should be captured in an equipment inventory Describes and compares the different industry standards (CSI OmniClass and UniFormat; COBie; and SPie) that can be used for equipment inventories Provides best practices for identifying and tagging equipment Walks through the equipment inventory process with real-world examples and best practices Provides the tools for conducting the equipment inventory—tables of all the possible information and data that need to be collected, and fifty maps of workflows that can be used to capture that data immediately 

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Equipment Inventories for Owners and Facility Managers. Standards, Strategies and Best Practices

Quickly acquire the knowledge and skills you need to confidently administer, score, and interpret a variety of storytelling techniques Storytelling techniques are a popular projective approach for assessing many aspects of a person's personality, such as cognitive processes, emotional functioning, and self-regulation. The broad spectrum of techniques includes the Thematic Apperception Test (TAT—the most widely embraced), Roberts-2, and TEMAS (Tell-Me-A-Story). To use these tests properly, professionals need an authoritative source of advice and guidance on how to administer, score, and interpret them. Written by Hedwig Teglasi, a leading researcher of the TAT and other storytelling techniques, Essentials of TAT and Other Storytelling Assessments, Second Edition is that source. Like all the volumes in the Essentials of Psychological Assessment series, this book is designed to help busy mental health professionals, and those in training, quickly acquire the knowledge and skills they need to make optimal use of major psychological assessment instruments. Each concise chapter features numerous callout boxes highlighting key concepts, bulleted points, and extensive illustrative material, as well as test questions that help you gauge and reinforce your grasp of the information covered. Fully revised and updated to reflect the current research supporting storytelling techniques, Essentials of TAT and Other Storytelling Assessments, Second Edition reflects the latest data and theory on scoring stories and includes new material on interpreting stories in reference to a person's abilities in cognition, emotion, relationships, motivation, and self-regulation. As well, the author provides expert assessment of the methods' relative strengths and weaknesses, valuable advice on their clinical applications, and several case studies to illustrate best practices for implementing the storytelling approach to personality assessment. Other titles in the Essentials of Psychological Assessment series: Essentials of Assessment Report Writing Essentials of PAI Assessment Essentials of 16PF Assessment Essentials of Neuropsychological Assessment, Second Edition Essentials of MillonTM Inventories Assessment, Third Edition Essentials of Rorschach Assessment Essentials of MMPI-2 Assessment Essentials of MMPI-A Assessment

общая психология

Essentials of TAT and Other Storytelling Assessments

This book provides a comprehensive overview of the development of metabolic syndrome, the underlying mechanisms and therapeutic strategies for drug development. The authors examine the context of underlying molecular pathways and integrated physiology, then expanding the discussion to diseases associated with metabolic syndrome. The development of drug therapies for these diseases and complications is extensively covered. The book offers a comprehensive and in-depth view of energy metabolism, metabolic tissues and pathways, molecular mechanism-based drug discovery and clinical implications. 

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медицина

Metabolic Syndrome. Underlying Mechanisms and Drug Therapies

What every not-for-profit must know about accounting, tax, and reporting requirements Combining the proven guidance of the previous, bestselling edition with all of the latest regulatory information, Edward McMillan delivers a one-stop reporting resource for not-for-profits in Not-For-Profit Accounting, Tax, and Reporting Requirements, Second Edition. McMillan's step-by-step guide helps your not-for-profit apply for tax-exempt status, handle IRS audits, set up a wholly owned taxable subsidiary, anticipate tax implications of lobbying expenses, and perform a host of other functions. All-new coverage of the basics of complying to the new Form 990 New discussions on political action committees, new lobbying issues, grant accounting and complying with OMB Circular A-122 and Yellow Book accounting, fiduciary responsibilities of boards and staff, and much more Contains dozens of checklists, sample letters, and illustrative charts demonstrating how to apply the principles and requirements described A peerless reference for this dynamic field, Not-for-Profit Accounting, Tax, and Reporting Requirements, Second Edition gives your nonprofit a straightforward guide to simpler financial structure and reporting obligations.

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общественные организации

Not-for-Profit Accounting, Tax, and Reporting Requirements

Written by an expert in the field of nanomaterials, composites, and polymers, this book provides up-to-date information on recent advances in various aspects of polymer composites reinforced by carbonaceous nanofillers, including their fabrication and their electrical, thermal, and mechanical properties. It also extensively covers applications of these nanocomposites in fuel cells, sensors, electromagnetic interference shielding, human implants and scaffolds. 

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Polymer Composites with Carbonaceous Nanofillers. Properties and Applications

Features a solid foundation of mathematical and computational tools to formulate and solve real-world ODE problems across various fields With a step-by-step approach to solving ordinary differential equations (ODEs), Differential Equation Analysis in Biomedical Science and Engineering: Ordinary Differential Equation Applications with R successfully applies computational techniques for solving real-world ODE problems that are found in a variety of fields, including chemistry, physics, biology, and physiology. The book provides readers with the necessary knowledge to reproduce and extend the computed numerical solutions and is a valuable resource for dealing with a broad class of linear and nonlinear ordinary differential equations. The author’s primary focus is on models expressed as systems of ODEs, which generally result by neglecting spatial effects so that the ODE dependent variables are uniform in space. Therefore, time is the independent variable in most applications of ODE systems. As such, the book emphasizes details of the numerical algorithms and how the solutions were computed. Featuring computer-based mathematical models for solving real-world problems in the biological and biomedical sciences and engineering, the book also includes: R routines to facilitate the immediate use of computation for solving differential equation problems without having to first learn the basic concepts of numerical analysis and programming for ODEs Models as systems of ODEs with explanations of the associated chemistry, physics, biology, and physiology as well as the algebraic equations used to calculate intermediate variables Numerical solutions of the presented model equations with a discussion of the important features of the solutions Aspects of general ODE computation through various biomolecular science and engineering applications Differential Equation Analysis in Biomedical Science and Engineering: Ordinary Differential Equation Applications with R is an excellent reference for researchers, scientists, clinicians, medical researchers, engineers, statisticians, epidemiologists, and pharmacokineticists who are interested in both clinical applications and interpretation of experimental data with mathematical models in order to efficiently solve the associated differential equations. The book is also useful as a textbook for graduate-level courses in mathematics, biomedical science and engineering, biology, biophysics, biochemistry, medicine, and engineering.

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Differential Equation Analysis in Biomedical Science and Engineering. Ordinary Differential Equation Applications with R

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Reviews in Computational Chemistry

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