Computational Aspects for Large Chemical Systems, E. Clementi
Автор: Leszczynski Jerzy Название: Practical Aspects of Computational Chemistry I ISBN: 9400797710 ISBN-13(EAN): 9789400797710 Издательство: Springer Рейтинг: Цена: 28732.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Assessing the progress made in the last 20 years in this discipline`s methodological theory, this volume presents a plethora of computing applications to chemistry-related problems and includes an exhaustive survey of techniques applied to nanomaterials.
Описание: The Symposiums, entitled Solution Thermodynamics of Polymers and Computational Polymer Science and Nanotechnology, provided outlets to present and discuss problems of current interest to polymer scientists.
Автор: Jerzy Leszczynski; Manoj Shukla Название: Practical Aspects of Computational Chemistry ISBN: 904812686X ISBN-13(EAN): 9789048126866 Издательство: Springer Рейтинг: Цена: 26122.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. This title includes chapters that focus on the theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources.
Описание: During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local- ized states in solids.
Автор: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry vol 1 ISBN: 1608058654 ISBN-13(EAN): 9781608058655 Издательство: Elsevier Science Рейтинг: Цена: 19201.00 р. Наличие на складе: Поставка под заказ.
Описание: Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more.
Автор: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry ISBN: 1608059790 ISBN-13(EAN): 9781608059799 Издательство: Elsevier Science Рейтинг: Цена: 19201.00 р. Наличие на складе: Поставка под заказ.
Описание:
"Frontiers in Computational Chemistry," originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more. Brings together a wide range of research into a single collection to help researchers keep up with new methodsUniquely focuses on computational chemistry approaches that can accelerate drug designMakes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics
Описание: Proceedings of the NATO Advanced Study Institute on Thermochemistry Today and Its Role in the Immediate Future, Viano do Castelo, Portugal, July 5-15, 1982
Автор: Jerzy Leszczynski; Manoj Shukla Название: Practical Aspects of Computational Chemistry ISBN: 9400786484 ISBN-13(EAN): 9789400786486 Издательство: Springer Рейтинг: Цена: 26120.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments. All the contributions are from eminent scholars in their research fields.
Автор: Mario Capitelli; Roberto Celiberto; Gianpiero Colo Название: Fundamental Aspects of Plasma Chemical Physics ISBN: 1493941631 ISBN-13(EAN): 9781493941636 Издательство: Springer Рейтинг: Цена: 14365.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book examines non-equilibrium "cold" plasmas via a chemical physics approach, using state-to-state plasma kinetics, which views each internal state as a new species with its own cross-sections. Includes examples in microelectronics, fusion, and aerospace.
Автор: Leszczynski Jerzy Название: Practical Aspects of Computational Chemistry II ISBN: 940079939X ISBN-13(EAN): 9789400799394 Издательство: Springer Рейтинг: Цена: 28732.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
"Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends "gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the Conference on Current Trends in Computational Chemistry (CCTCC) to success of which all authors contributed.
Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage. "Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends"is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.
"Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends"is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers."
Описание: Presenting a greater understanding of nano- and bio-systems, this volume presents multiscale and multiphysics simulations that overcome limitations like time- and length-scales. Topics include nanoscale metal-insulator-metal junction, molecular memory, ionic transport, and more.
Автор: Datta Sambhu N Название: Theoretical and Computational Aspects of Magnetic Organic Mo ISBN: 1908977213 ISBN-13(EAN): 9781908977212 Издательство: World Scientific Publishing Рейтинг: Цена: 16474.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials.This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of application, including very strong organic molecular magnets and photo-magnetic switches, are surveyed. Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances.The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets.
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