London Dispersion Forces In Molecules Solids And Nano Structures

Author : János Ángyán
Publisher : Royal Society of Chemistry
ISBN 13 : 1839160187
Total Pages : 380 pages
Book Rating : 4.89/5 ( download)

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Download or read book London Dispersion Forces in Molecules, Solids and Nano-structures written by János Ángyán and published by Royal Society of Chemistry. This book was released on 2020-04-03 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: London dispersion interactions are responsible for numerous phenomena in physics, chemistry and biology. Recent years have seen the development of new, physically well-founded models, and dispersion-corrected density functional theory (DFT) is now a hot topic of research. This book is an overview of current understanding of the physical origin and modelling of London dispersion forces manifested at an atomic level. It covers a wide range of system, from small intermolecular complexes, to organic molecules and crystalline solids, through to biological macromolecules and nanostructures. In presenting a broad overview of the of the physical foundations of dispersion forces, the book provides theoretical, physical and synthetic chemists, as well as solid-state physicists, with a systematic understanding of the origins and consequences of these ubiquitous interactions. The presentation is designed to be accessible to anyone with intermediate undergraduate mathematics, physics and chemistry.

Author : Kasra Amini
Publisher : Royal Society of Chemistry
ISBN 13 : 1837671141
Total Pages : 671 pages
Book Rating : 4.44/5 ( download)

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Download or read book Structural Dynamics with X-ray and Electron Scattering written by Kasra Amini and published by Royal Society of Chemistry. This book was released on 2023-12-20 with total page 671 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : Dennis R. Salahub
Publisher : Royal Society of Chemistry
ISBN 13 : 1839161787
Total Pages : 411 pages
Book Rating : 4.80/5 ( download)

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Download or read book Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments written by Dennis R. Salahub and published by Royal Society of Chemistry. This book was released on 2021-10-01 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.

Author : Koichi Ohno
Publisher : Royal Society of Chemistry
ISBN 13 : 1839167750
Total Pages : 273 pages
Book Rating : 4.51/5 ( download)

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Download or read book Exploration on Quantum Chemical Potential Energy Surfaces written by Koichi Ohno and published by Royal Society of Chemistry. This book was released on 2022-12-12 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models. Yet the chemical properties of different isomers can vary hugely. Therefore, to understand the world of chemistry we need to ask what kind of isomers can be produced from a given atomic composition, how are isomers converted into each other, how do they decompose into smaller pieces, and how can they be made from smaller pieces? The answers to these questions will help us to discover new chemistry and new molecules. A potential energy surface (PES) describes a system, such as a molecule, based on geometrical parameters. The mathematical properties of the PES can be used to calculate probable isomer structures as well as how they are formed and how they might behave. Exploration on Quantum Chemical Potential Energy Surfaces focuses on the PES search based on quantum chemical calculations. It describes how to explore the chemical world on PES, discusses fundamental methods and specific techniques developed for efficient exploration on PES, and demonstrates several examples of the PES search for chemical structures and reaction routes.

Author : Aman Chandra Kaushik
Publisher : Royal Society of Chemistry
ISBN 13 : 1839161620
Total Pages : 281 pages
Book Rating : 4.29/5 ( download)

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Download or read book Cheminformatics and Bioinformatics at the Interface with Systems Biology written by Aman Chandra Kaushik and published by Royal Society of Chemistry. This book was released on 2023-09-08 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : Dongda Zhang
Publisher : Royal Society of Chemistry
ISBN 13 : 1839165634
Total Pages : 441 pages
Book Rating : 4.34/5 ( download)

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Download or read book Machine Learning and Hybrid Modelling for Reaction Engineering written by Dongda Zhang and published by Royal Society of Chemistry. This book was released on 2023-12-20 with total page 441 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : Johannes Kästner
Publisher : Royal Society of Chemistry
ISBN 13 : 1839160381
Total Pages : 453 pages
Book Rating : 4.87/5 ( download)

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Download or read book Tunnelling in Molecules written by Johannes Kästner and published by Royal Society of Chemistry. This book was released on 2020-09-22 with total page 453 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum tunnelling is one of the strangest phenomena in chemistry, where we see the wave nature of atoms acting in “impossible” ways. By letting molecules pass through the kinetic barrier instead of over it, this effect can lead to chemical reactions even close to the absolute zero, to atypical spectroscopic observations, to bizarre selectivity, or to colossal isotopic effects. Quantum mechanical tunnelling observations might be infrequent in chemistry, but it permeates through all its disciplines producing remarkable chemical outcomes. For that reason, the 21st century has seen a great increase in theoretical and experimental findings involving molecular tunnelling effects, as well as in novel techniques that permit their accurate predictions and analysis. Including experimental, computational and theoretical chapters, from the physical and organic to the biochemistry fields, from the applied to the academic arenas, this new book provides a broad and conceptual perspective on tunnelling reactions and how to study them. Quantum Tunnelling in Molecules is the obligatory stop for both the specialist and those new to this world.

Author : Dennis R. Salahub
Publisher : Royal Society of Chemistry
ISBN 13 : 1839164670
Total Pages : 411 pages
Book Rating : 4.75/5 ( download)

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Download or read book Multiscale Dynamics Simulations written by Dennis R. Salahub and published by Royal Society of Chemistry. This book was released on 2021-09-24 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.

Author : Sławomir J Grabowski
Publisher : Royal Society of Chemistry
ISBN 13 : 183916042X
Total Pages : 483 pages
Book Rating : 4.24/5 ( download)

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Download or read book Understanding Hydrogen Bonds written by Sławomir J Grabowski and published by Royal Society of Chemistry. This book was released on 2020-11-13 with total page 483 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen bonded systems play an important role in all aspects of science but particularly chemistry and biology. Notably, the helical structure of DNA is heavily reliant on the hydrogens bonds between the DNA base pairs. Although the area of hydrogen bonding is one that is well established, our understanding has continued to develop as the power of both computational and experimental techniques has improved. Understanding Hydrogen Bonds presents an up-to-date overview of our theoretical and experimental understanding of the hydrogen bond. Well-established and novel approaches are discussed, including quantum theory of ‘atoms in molecules’ (QTAIM); the electron localization function (ELF) method and Car–Parinnello molecular dynamics; the natural bond orbital (NBO) approach; and X-ray and neutron diffraction and spectroscopy. The mechanism of hydrogen bond formation is described and comparisons are made between hydrogen bonds and other types of interaction. The author also takes a look at new types of interaction that may be classified as hydrogen bonds with a focus on those with multicentre proton acceptors or with multicentre proton donors. Understanding Hydrogen Bonds is a valuable reference for experimentalists and theoreticians interested in updating their understanding of the types of hydrogen bonds, their role in chemistry and biology, and how they can be studied.

Author : Hugh M Cartwright
Publisher : Royal Society of Chemistry
ISBN 13 : 1839160241
Total Pages : 564 pages
Book Rating : 4.40/5 ( download)

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Download or read book Machine Learning in Chemistry written by Hugh M Cartwright and published by Royal Society of Chemistry. This book was released on 2020-07-15 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.