Hybrid Methods of Molecular Modeling, Andrei L. Tchougr?eff
Автор: Jianzhong Wu Название: Variational Methods in Molecular Modeling ISBN: 9811025002 ISBN-13(EAN): 9789811025006 Издательство: Springer Рейтинг: Цена: 18294.00 р. 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.
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: S.P. Gupta Название: QSAR and Molecular Modeling ISBN: 1402053940 ISBN-13(EAN): 9781402053948 Издательство: Springer Рейтинг: Цена: 16460.00 р. 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.
Описание: This book shows how molecular modeling is used to understand materials and solve relevant problems. Coverage includes attempts to reach the atomistic and submicron scales, the relationship between structures and mechanical performance of materials.
Описание: This book offers readers a snapshot of the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand materials to solve relevant issues in this field.
Описание: This book reports on cutting-edge modeling techniques, methodologies and tools used to understand, design and engineer nanoscale communication systems, such as molecular communication systems.
Описание: Written by well-known and international authors, this first book on this hot topic comprehensively conveys expert knowledge from surface science to both chemists and engineers. A one-stop reference for everyone interested in heterogeneous catalysis.
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