Current Trends in Computational Modeling for Drug Discovery, Kar
Автор: Leszczynski Jerzy Название: Practical Aspects of Computational Chemistry I ISBN: 9400797710 ISBN-13(EAN): 9789400797710 Издательство: Springer Рейтинг: Цена: 25075.00 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.
Автор: Leszczynski Jerzy Название: Practical Aspects of Computational Chemistry II ISBN: 940079939X ISBN-13(EAN): 9789400799394 Издательство: Springer Рейтинг: Цена: 25075.00 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."
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.
Описание: Focussing on understanding the interaction of molecules with surfaces and their subsequent organisation, reactivity, or properties from both experimental and theoretical perspectives.
Описание: Developing a fundamental understanding of key aspects of non-covalent interactions in solid-state materials, solution chemistry, biochemistry and the gas phase.
Описание: This unique volume offers a clear perspective of the relevant methodology relating to the chemical theory of the next generation beyond the Born-Oppenheimer paradigm.
Автор: Wesolowski Tomasz A. Название: Recent Progress in Orbital-Free Density Functional Theory ISBN: 9814436720 ISBN-13(EAN): 9789814436724 Издательство: World Scientific Publishing Рейтинг: Цена: 22968.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
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: 6707.00 р. 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.
Автор: Kunal Roy Название: Advances in QSAR Modeling ISBN: 3319568493 ISBN-13(EAN): 9783319568492 Издательство: Springer Рейтинг: Цена: 40248.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included - two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.
Автор: Errol G. Lewars Название: Modeling Marvels ISBN: 9048177804 ISBN-13(EAN): 9789048177806 Издательство: Springer Рейтинг: Цена: 15957.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The aim of this highly original book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. It is hoped that this collection of idiosyncratic molecules will appeal to chemists who find the study of chemical oddities interesting and, on occasion, even rewarding.
Название: Attosecond Molecular Dynamics ISBN: 1782629955 ISBN-13(EAN): 9781782629955 Издательство: Royal Society of Chemistry Рейтинг: Цена: 28354.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: A valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.
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