Molecular Modeling at the Atomic Scale, Zhou, Ruhong
Название: Multiscale Dynamics Simulations: Nano and Nano-Bio Systems in Complex Environments ISBN: 1839161787 ISBN-13(EAN): 9781839161780 Издательство: Royal Society of Chemistry Рейтинг: Цена: 325690.00 T Наличие на складе: Невозможна поставка. Описание: Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.
Автор: Zhou, Ruhong Название: Molecular Modeling at the Atomic Scale ISBN: 1466562951 ISBN-13(EAN): 9781466562950 Издательство: Taylor&Francis Рейтинг: Цена: 132710.00 T Наличие на складе: Нет в наличии.
Автор: Martin Korth Название: Modeling Electrochemical Energy Storage at the Atomic Scale ISBN: 3030005925 ISBN-13(EAN): 9783030005924 Издательство: Springer Рейтинг: Цена: 186330.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.The chapters “Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions” and “Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review” are available open access under a CC BY 4.0 License via link.springer.com.
Автор: Luis Alcacer Название: Electronic Structure of Organic Semiconductors: Polymers and Small Molecules ISBN: 1643271695 ISBN-13(EAN): 9781643271699 Издательство: Mare Nostrum (Eurospan) Рейтинг: Цена: 76690.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: Written in the perspective of an experimental chemist, this book puts together some fundamentals from chemistry, solid state physics and quantum chemistry, to help with understanding and predicting the electronic and optical properties of organic semiconductors, both polymers and small molecules. The text is intended to assist graduate students and researchers in the field of organic electronics to use theory to design more efficient materials for organic electronic devices such as organic solar cells, light emitting diodes and field effect transistors. After addressing some basic topics in solid state physics, a comprehensive introduction to molecular orbitals and band theory leads to a description of computational methods based on Hartree-Fock and density functional theory (DFT), for predicting geometry conformations, frontier levels and energy band structures. Topological defects and transport and optical properties are then addressed, and one of the most commonly used transparent conducting polymers, PEDOT:PSS, is described in some detail as a case study.
Автор: Tina M. Henkin, Joseph E. Peters Название: Snyder and Champness Molecular Genetics of Bacteria ISBN: 1555819753 ISBN-13(EAN): 9781555819750 Издательство: Wiley Рейтинг: Цена: 121390.00 T Наличие на складе: Поставка под заказ. Описание: Revised edition of: Molecular genetics of bacteria / Larry Snyder ... [et al.]. 4th ed. c2013.
Автор: Goodsell David S. Название: Atomic Evidence: Seeing the Molecular Basis of Life ISBN: 331981303X ISBN-13(EAN): 9783319813035 Издательство: Springer Рейтинг: Цена: 41920.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: This book will take an evidence-based approach to current knowledge about biomolecules and their place in our lives, inviting readers to explore how we know what we know, and how current gaps in knowledge may influence the way we approach the information. Biomolecular science is increasingly important in our everyday life, influencing the choices we make about our diet, our health, and our wellness. Often, however, information about biomolecular science is presented as a list of immutable facts, discouraging critical thought. The book will introduce the basic tools of structural biology, supply real-life examples, and encourage critical thought about aspects of biology that are still not fully understood.
Автор: S.P. Gupta Название: QSAR and Molecular Modeling ISBN: 1402053940 ISBN-13(EAN): 9781402053948 Издательство: Springer Рейтинг: Цена: 125730.00 T Наличие на складе: Нет в наличии. Описание: "QSAR and Molecular Modeling" includes all the fundamentals of these approaches developed so far. Starting with the fundamentals of drug-receptor interactions, it covers various statistical approaches, different 2D QSAR methodologies, theories and values of useful variables governing biological activities, and popular 3D molecular modeling approaches.Graduate and postgraduate students of biological, pharmaceutical and chemical sciences along with those working in drug industries and research institutes will find this book of immense use.
Автор: Jianzhong Wu Название: Variational Methods in Molecular Modeling ISBN: 9811025002 ISBN-13(EAN): 9789811025006 Издательство: Springer Рейтинг: Цена: 139750.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание:
This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors.
All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
Автор: Anton Amann; Jan C.A. Boeyens; W. Gans Название: Fundamental Principles of Molecular Modeling ISBN: 1489902147 ISBN-13(EAN): 9781489902146 Издательство: Springer Рейтинг: Цена: 130610.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties.
Автор: Kunal Roy; Supratik Kar; Rudra Narayan Das Название: A Primer on QSAR/QSPR Modeling ISBN: 3319172808 ISBN-13(EAN): 9783319172804 Издательство: Springer Рейтинг: Цена: 51230.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.
Introduction to computer simulations in modern science.- Theoretical approaches for multiscale computer simulations.- Atomic clusters and nanoparticles.- Biomolecular systems.- Nanostructured materials.- Composite materials and hybrid molecular systems.- Crystals, liquids, gases.- Thermo-mechanical properties of materials and related phenomena.- Dynamical molecular processes and related phenomena.- Multiscale phenomena.- Emerging Technologies.- Future outlook.
Автор: H?ltje Название: Molecular Modeling - Basic Principles and Applications 3e ISBN: 3527315683 ISBN-13(EAN): 9783527315680 Издательство: Wiley Рейтинг: Цена: 77090.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: Umfassend und pr zise, besonders f 1/4r Anf nger gut verst ndlich: Dieser Band erkl rt die Grundlagen der Molek 1/4lmodellierung kompetent und nachvollziehbar. Ausf 1/4hrlichen Informationen zur Modellierung von kleinen Molek 1/4len und Proteinen folgen durchgearbeitete Beispiele, die dem Leser den Weg zum ersten eigenen Experiment ebnen. Neu in dieser dritten Auflage ist ein Kapitel zur Chemogenomik, das (gemeinsam mit dem 1/4berarbeiteten und erweiterten Beispiel zur Behandlung komplizierterer Biomolek 1/4le) den gegenw rtigen Trend zur chemischen Biologie widerspiegelt. Die Autoren, erfahrene Dozenten in diesem Themenbereich, garantieren die Praxistauglichkeit des Bandes als Begleiter einschl giger Vorlesungen. F 1/4r Fachleute interessant: Als einziges gegenw rtig erh ltliches Werk enth lt das Buch einen systematischen Vergleich der M glichkeiten und Grenzen moderner MM-Verfahren und entsprechender Software-Pakete.
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