Molecular Modeling at the Atomic Scale, Zhou, Ruhong
Автор: Zhou, Ruhong Название: Molecular Modeling at the Atomic Scale ISBN: 1466562951 ISBN-13(EAN): 9781466562950 Издательство: Taylor&Francis Рейтинг: Цена: 19906.00 р. 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: 27950.00 р. 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.
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: 18208.00 р. 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: 6288.00 р. 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: 18860.00 р. Наличие на складе: Поставка под заказ.
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: 20962.00 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.
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: 19591.00 р. 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.
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: 11563.00 р. 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.
Автор: Tim Clark Название: Highlights in Computational Chemistry II ISBN: 3662518155 ISBN-13(EAN): 9783662518151 Издательство: Springer Рейтинг: Цена: 20263.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: With contributions of leading experts in the field of computational chemistry
Автор: Jean-Louis Rivail; Manuel Ruiz-Lopez; Xavier Assfe Название: Quantum Modeling of Complex Molecular Systems ISBN: 3319361422 ISBN-13(EAN): 9783319361420 Издательство: Springer Рейтинг: Цена: 26120.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
Addressing the Issues of Non-Additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics, Noad Gresh, Krystel El Hage, Elodie Goldwaser, Benoit de Courcy, Robin Chaudret, David Perahia, Christophe Narth, Louis Lagardere, Filippo lipparini, Jean-Philippe Piquemal.- Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptative QM/MM, T. Jiang, J.M. Boereboom, C. Michel, P. Fleurat-Lessard, R.E. Bulo.- Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics, Soroosh Pezeshki, Hai Lin.- Probing Proton Transfer Reactions in Molecular Dynamics- A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models, Thomas S. Hofer.- Accelerating QM/MM Calculations by Using the Mean Field Approximation, M. Elena Martнn, M. Luz Sбnchez, Aurora Muсoz-Losa, Ignacio Fdez. Galvбn, Manuel A. Aguilar.- Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions, Hideaki Takahashi, Nobuyuki Matubayasi.- Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics, Benedito J. C. Cabral, K. Coutinho, and S. Canuto.- Free Energy Gradient Method and its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution, Yukichi Kitamura, Norio Ta
kenaka, Yoshiyuki Koyano, Masataka Nagaoka.- Towards an Accurate Model for Halogens in Aqueous Solutions, M. I. Bernal-Uruchurtu, A. Alcaraz Torres, F. A. Batista Romero, R. Hernбndez-Lamoneda.- Theoretical Studies of the Solvation of abundant Toxic Mercury Species in Aqueous Media, Jorge Ivбn Amaro-Estrada and Alejandro Ramнrez-Solнs.- Advances in QM/MM Molecular Dynamics Simulations of Chemical Processes at Aqueous Interfaces, Marilia T. C. Martins-Costa and M. F. Ruiz-Lуpez.- QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems, Benedetta Mennucci.- The Non Empirical Local Self Consistent Field Method. Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems, Jean-Louis Rivail, Antonio Monari, Xavier Assfeld.- Computational Study of the Initial Step in the Reaction Mechanism of Dehaloperoxidase A. Consistent Assignment of the Protonation of Residues at the Active Site and the Movement of the His55 Residue, Fiorentina Bottinelli, Patricia Saenz-Mйndez, Oscar N. Ventura.- Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods. An Application to Dihydrofalate Reductase, J. Javier Ruiz-Pernнa, Vicent Moliner, Iсaki Tuсуn.- Multistate Modelling of In-Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles, Xingchen Liu, Baojing Zhou, Farouq Ahmed, Alexander Tkalych, Akira Miyamoto and Dennis R. Salahub.- Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems, Vincenzo Barone, Enrico Benassi, Ivan Carnimeo.
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