Recent Progress in Quantum Monte Carlo, Tanaka Shigenori, Roy Pierre-Nicholas, Mitas Lubos
Автор: Atkins Peter W Название: Molecular Quantum Mechanics ISBN: 0199541426 ISBN-13(EAN): 9780199541423 Издательство: Oxford Academ Рейтинг: Цена: 12987.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Quantum mechanics embraces the behaviour of all known forms of matter, including the atoms and molecules from which we, and all living organisms, are composed. Molecular Quantum Mechanics leads us through this absorbing yet challenging subject, exploring the fundamental physical principles that explain how all matter behaves.
Автор: Polkinghorne Название: Quantum Theory ISBN: 0192802526 ISBN-13(EAN): 9780192802521 Издательство: Oxford Education Рейтинг: Цена: от 1138.00 р. Наличие на складе: Есть
Описание: In simple language, without mathematics, this book explains the strange and exciting ideas that make the subatomic world so different from the world of the every day. It offers the general reader access to one of the greatest discoveries in the history of physics and one of the oustanding intellectual achievements of the twentieth century.
Описание: This book discusses recent advances in theoretical-computational studies on the biosynthesis of melanin pigment (melanogenesis). The book also addresses reactions analogous to melanogenesis, with a focus on o-quinone reactions, which are especially important for understanding melanogenesis-associated cytotoxicity.
Автор: Kinghorn A. Douglas, Falk Heinz, Gibbons Simon Название: Progress in the Chemistry of Organic Natural Products 118 ISBN: 3030920291 ISBN-13(EAN): 9783030920296 Издательство: Springer Рейтинг: Цена: 23757.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This volume consists of four chapters that cover a structurally diverse range of naturally occurring compounds. Chapter 1 delves into the chemistry of pyrogallols and their oxidized products, the hydroxy-o-quinones, including their role in cycloaddition reactions in the chemical synthesis of several fungal metabolites. Chapter 2 provides an in-depth description of the constituents of agarwood essential oil and smoke samples that are used in the perfumery industry, with an emphasis on the sesquiterpenoid and chromones constituents so far known. Chapter 3 discusses the defensive chemical ecology of two North American newt species that both produce tetrodotoxin, a well-known neurotoxin that causes paralysis and death in metazoans by disrupting electrical signals in the nerves and muscles. Chapter 4 discusses the limonoids and triterpenoids from the genus Walsura of the plant family Meliaceae, of which a number of species are utilized in several southeastern Asian countries in systems of folk medicine.
Автор: Petr C?rsky; Josef Paldus; Jir? Pittner Название: Recent Progress in Coupled Cluster Methods ISBN: 9400732759 ISBN-13(EAN): 9789400732759 Издательство: Springer Рейтинг: Цена: 43100.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The recent progress and future trends in coupled cluster methodology are presented in this comprehensive overview. Written by practitioners in the field, each chapter emphasizes both fundamentals and related methodology in an accessible style and format.
Автор: Taku Onishi Название: Quantum Computational Chemistry ISBN: 9811059322 ISBN-13(EAN): 9789811059322 Издательство: Springer Рейтинг: Цена: 20962.00 р. Наличие на складе: Поставка под заказ.
Описание:
This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.
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: A. Baumg?rtner; K. Binder; K. Binder; J.-P. Hansen Название: Applications of the Monte Carlo Method in Statistical Physics ISBN: 3642967906 ISBN-13(EAN): 9783642967900 Издательство: Springer Рейтинг: Цена: 15672.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Monte Carlo computer simulations are now a standard tool in scientific fields such as condensed-matter physics, including surface-physics and applied-physics problems (metallurgy, diffusion, and segregation, etc.
Автор: W. Bruns; I. Motoc; K. F. O`Driscoll Название: Monte Carlo Applications in Polymer Science ISBN: 3540111654 ISBN-13(EAN): 9783540111658 Издательство: Springer Рейтинг: Цена: 12577.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The aim of this chapter is to discuss in detail the Monte Carlo algorithms developed to compute the sequence distributions in polymers. Because stereoregular polymers constitute a unique form of copolymer, the stereosequence distributions in vinyl homopolymers and the sequence distributions in copolymers can be computed using the same algorithms. Also included is a brief review of probabilistic models (i. e., Bernoulli trials and Markov chains) frequently used to compute the sequence distribtuion. The determination of sequence distributions is important for the under- standing of polymer physical properties, to compute the monomer reactivity para- meters and to discriminate among polymerization mechanisms. 2. 2. Short review of analytical models, Monte Carlo algorithms and computer programs. l A Bernoullian model was developed by Price. Within this model the probability of a given state of the system is independent of the previous state and does not condition the next state. The Bernoullian behaviour has been shown 24 to describe cls-trans distributions among 1, 4 additions in polybutadienes -, 5 the comonomer distribution in ethylene-vinyl acetate copolymer, and configura- 6 tional distributions in polystyrene, poly (vinyl chloride)7, poly (vinyl alcohol)7 Consider the binary copolymerization: 1, J=1,2 (1) where - MI*, I = 1,2, is an ionic or radical polymeric chain end, and M, J = 1,2, J is a monomer. Because the final state (i. e.
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