Physico Chemical Calculations
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Author | : Gregory V. Samsonov |
Publisher | : Springer Science & Business Media |
Total Pages | : 953 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 1468460668 |
The American edition of this handbook contains concise informa tion on the basic physical properties of the elements and on their chem ical characteristics. In general, the data selected for inclusion in the handbook are those which either agree well with calculated data (in those cases where calculations could be carried out) or satisfy various correlations, particularly those based on concepts of the distribution of valence electrons of isolated atoms in the formation of a condensed state, as electrons localized at atomic ions in the form of energetically stable configurations, and as nonlocalized electrons. The Russian edition was published in the USSR in 1965, and new or previously omitted data have been added to all the sections of the present edition. In addition, the authors have considered it necessary to include a series of new sections. Thus, a new table has been included, "Electronic Configurations and Ground States of Free Atoms and Their Ions," since, in the ionization of some atoms (particularly for transition metals), the electrons are not always abstracted from the outer shell, and, consequently, calculation of the ground state (electron energy level) using the usual vector model does not give a direct result. The ground states are obtained experimentally and the table contains the corresponding data on the configurations and states of triply-ionized atoms (which is usually sufficient).
Author | : Thomas Engel |
Publisher | : John Wiley & Sons |
Total Pages | : 660 |
Release | : 2018-06-05 |
Genre | : Science |
ISBN | : 352734201X |
Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
Author | : Park S. Nobel |
Publisher | : Academic Press |
Total Pages | : 589 |
Release | : 2005-01-24 |
Genre | : Science |
ISBN | : 0125200269 |
"Physiology," which is the study of the function of cells, organs, and organisms, derives from the Latin physiologia, which in turn comes from the Greek physi- or physio-, a prefix meaning natural, and logos, meaning reason or thought. Thus physiology suggests natural science and is now a branch of biology dealing with processes and activities that are characteristic of living things. "Physicochemical" relates to physical and chemical properties, and "Environmental" refers to topics such as solar irradiation and wind. "Plant" indicates the main focus of this book, but the approach, equations developed, and appendices apply equalIy welI to animaIs and other organisms. We wilI specificalIy consider water relations, solute transport, photosynthesis, transpiration, respiration, and environmental interactions. A physiologist endeavors to understand such topics in physical and chemical terms; accurate models can then be constructed and responses to the internal and the external environment can be predicted. Elementary chemistry, physics, and mathematics are used to develop concepts that are key to under-standing biology -the intent is to provide a rigorous development, not a compendium of facts. References provide further details, although in some cases the enunciated principIes carry the reader to the forefront of current research. Calculations are used to indicate the physiological consequences of the various equations, and problems at the end of chapters provide further such exercises. Solutions to alI of the problems are provided, and the appendixes have a large tist of values for constants and conversion factors at various temperatures.
Author | : |
Publisher | : Elsevier |
Total Pages | : 800 |
Release | : 2007-06-07 |
Genre | : Science |
ISBN | : 0080480012 |
The book is devoted to the consideration of the different processes taking place in thin films and at surfaces. Since the most important physico-chemical phenomena in such media are accompanied by the rearrangement of an intra- and intermolecular coordinates and consequently a surrounding molecular ensemble, the theory of radiationless multi-vibrational transitions is used for its description. The second part of the book considers the numerous surface phenomena. And in the third part is described the preparation methods and characteristics of different types of thin films. Both experimental and theoretical descriptions are represented. Media rearrangement coupled with the reagent transformation largely determines the absolute value and temperature dependence of the rate constants and other characteristics of the considered processes. These effects are described at the atomic or molecular level based on the multi-phonon theory, starting from the first pioneering studies through to contemporary studies.A number of questions are included at the end of many chapters to further reinforce the material presented.· Unified approach to the description of numerous physico-chemical phenomena in different materials· Based on the pioneering research work of the authors· Explantion of a variety of experimental observations· Material is presented at two levels of complexity for specialists and non-specialists · Identifies existing and potential applications of the processes and phenomena · Includes questions at the end of some chapters to further reinforce the material discussed
Author | : Javier Luque |
Publisher | : Royal Society of Chemistry |
Total Pages | : 443 |
Release | : 2012 |
Genre | : Medical |
ISBN | : 1849733538 |
This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.
Author | : Li Di |
Publisher | : Elsevier |
Total Pages | : 549 |
Release | : 2010-07-26 |
Genre | : Science |
ISBN | : 0080557619 |
Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. - Serves as an essential working handbook aimed at scientists and students in medicinal chemistry - Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies - Discusses improvements in pharmacokinetics from a practical chemist's standpoint
Author | : Andrei Borisovitch Koudriavtsev |
Publisher | : World Scientific |
Total Pages | : 373 |
Release | : 1996-09-20 |
Genre | : Science |
ISBN | : 9814499455 |
The book is intended to help under- and postgraduate students and young scientists in the correct application of NMR to the solution of physico-chemical problems concerning the study of equilibria in solution. The first part of the book (Chapters 1-3) is a trivium, but should enable a student to design and conduct simple physico-chemical NMR experiments. The following chapters give illustrative material on the physico-chemical applications of NMR of increasing complexity. These chapters include the problem of determination of equilibrium and rate constants in solution, the study of paramagnetism using NMR, the application of Dynamic NMR techniques and relaxation measurements. A multipurpose nonlinear regression program is supplied (on disc for PC) and is referred to throughout the book.
Author | : Donald Mackay |
Publisher | : CRC Press |
Total Pages | : 832 |
Release | : 1997-08-11 |
Genre | : Science |
ISBN | : 9781566702553 |
The fifth volume, Pesticides, completes this unique series of information-packed handbooks on environmental fate. The handbook contains fate calculations for a variety of pesticides of environmental interest today. No other volume offers current data in this convenient format.
Author | : Seghir Maamir |
Publisher | : CRC Press |
Total Pages | : 338 |
Release | : 2015-09-04 |
Genre | : Science |
ISBN | : 1498714102 |
Understanding chemical and solid materials and their properties and behavior is fundamental to chemical and engineering design. With some of the world's leading experts describing their most recent research, this book describes the procedures for material selection and design to ensure that the most suitable materials for a given application are id
Author | : International Union of Pure and Applied Chemistry. Physical and Biophysical Chemistry Division |
Publisher | : Royal Society of Chemistry |
Total Pages | : 240 |
Release | : 2007 |
Genre | : Reference |
ISBN | : 0854044337 |
Prepared by the IUPAC Physical Chemistry Division this definitive manual, now in its third edition, is designed to improve the exchange of scientific information among the readers in different disciplines and across different nations. This book has been systematically brought up to date and new sections added to reflect the increasing volume of scientific literature and terminology and expressions being used. The Third Edition reflects the experience of the contributors with the previous editions and the comments and feedback have been integrated into this essential resource. This edition has been compiled in machine-readable form and will be available online.