Описание: This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.
Автор: Harvey, Jeremy Название: Computational Chemistry (Paperback) ISBN: 0198755503 ISBN-13(EAN): 9780198755500 Издательство: Oxford Academ Рейтинг: Цена: 5701.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The powerful and versatile applications of computational chemistry are covered succinctly and clearly in this primer, making it an ideal introduction for those new to the field.
Автор: Cartwright Hugh M. Название: Machine Learning in Chemistry: The Impact of Artificial Intelligence ISBN: 1788017897 ISBN-13(EAN): 9781788017893 Издательство: Royal Society of Chemistry Рейтинг: Цена: 37805.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book provides practical examples of machine learning applied to science to help researchers make an informed choice about using the method in chemistry.
Автор: Domene Carmen Название: Computational Biophysics of Membrane Proteins ISBN: 1782624902 ISBN-13(EAN): 9781782624905 Издательство: Royal Society of Chemistry Рейтинг: Цена: 37805.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Exploring current themes in modern computational and membrane protein biophysics, this book is ideal for researchers in computational chemistry and computational biophysics.
Автор: Antonio Lagana; Gregory A. Parker Название: Chemical Reactions ISBN: 3319872990 ISBN-13(EAN): 9783319872995 Издательство: Springer Рейтинг: Цена: 9083.00 р. Наличие на складе: Поставка под заказ.
Описание: This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed.
Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.
Описание: Metabolomics and proteomics allow deep insights into the chemistry and physiological processes of biological systems. This book will enable researchers, practitioners and students from different backgrounds to analyze metabolomics and proteomics mass spectrometry data.
Описание: Exploring the methodologies and applications ofcomputational tools in drug design, this book is a practical introduction to chemoinformatics, molecular modelling and computational chemistry for researchers.
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
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.
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: 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."
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.
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