London Dispersion Forces In Molecules Solids And Nano Structures
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London Dispersion Forces In Molecules Solids And Nano Structures
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Author : János Ángyán
language : en
Publisher: Royal Society of Chemistry
Release Date : 2020-04-03
London Dispersion Forces In Molecules Solids And Nano Structures written by János Ángyán and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-04-03 with Science categories.
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.
Structural Dynamics With X Ray And Electron Scattering
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Author : Kasra Amini
language : en
Publisher: Royal Society of Chemistry
Release Date : 2023-12-20
Structural Dynamics With X Ray And Electron Scattering written by Kasra Amini and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-20 with Science categories.
Since the early 20th century, X-ray and electron scattering has provided a powerful means by which the location of atoms can be identified in gas-phase molecules and condensed matter with sub-atomic spatial resolution. Scattering techniques can also provide valuable observables of the fundamental properties of electrons in matter such as an electron's spin and its energy. In recent years, significant technological developments in both X-ray and electron scattering have paved the way to time-resolved analogues capable of capturing real-time snapshots of transient structures undergoing a photochemical reaction. Structural Dynamics with X-ray and Electron Scattering is a two-part book that firstly introduces the fundamental background to scattering theory and photochemical phenomena of interest. The second part discusses the latest advances and research results from the application of ultrafast scattering techniques to imaging the structure and dynamics of gas-phase molecules and condensed matter. This book aims to provide a unifying platform for X-ray and electron scattering.
Multiscale Dynamics Simulations Nano And Nano Bio Systems In Complex Environments
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Author : Dennis R. Salahub
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-10-01
Multiscale Dynamics Simulations Nano And Nano Bio Systems In Complex Environments written by Dennis R. Salahub and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-01 with Science categories.
Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.
Multiscale Dynamics Simulations
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Author : Dennis R. Salahub
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-09-24
Multiscale Dynamics Simulations written by Dennis R. Salahub and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-24 with Science categories.
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.
Effects Of Electric Fields On Structure And Reactivity
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Author : Sason Shaik
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-03-05
Effects Of Electric Fields On Structure And Reactivity written by Sason Shaik and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-05 with Science categories.
Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels–Alder reaction, which involves two simultaneous C–C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and designed, or even surface induced fields (plasmons), are brought to bear on chemical reactions, molecular structures, and nano-systems, leading to control of reactivity, selectivity, chirality, molecular orientations, changes in structure, and in dynamics. Written by leaders in the field, Effects of Electric Fields on Structure and Reactivity is the first book on this exciting topic. Starting with an overview of the theory behind – and demonstrations of the effect of – electric fields on structure and reactivity, this accessible reference work aims to encourage those new to the field to consider harnessing these effects in their own work. Covering applications and recent theoretical developments, it is a useful resource for theoretical chemists and experimentalists alike.
Machine Learning And Hybrid Modelling For Reaction Engineering
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Author : Dongda Zhang
language : en
Publisher: Royal Society of Chemistry
Release Date : 2023-12-20
Machine Learning And Hybrid Modelling For Reaction Engineering written by Dongda Zhang and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-20 with Science categories.
Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering. In particular, the integration of machine learning and first-principle models has demonstrated significant potential and success in the discovery of (bio)chemical kinetics, prediction and optimisation of complex reactions, and scale-up of industrial reactors. Summarising the latest research and illustrating the current frontiers in applications of hybrid modelling for chemical and biochemical reaction engineering, Machine Learning and Hybrid Modelling for Reaction Engineering fills a gap in the methodology development of hybrid models. With a systematic explanation of the fundamental theory of hybrid model construction, time-varying parameter estimation, model structure identification and uncertainty analysis, this book is a great resource for both chemical engineers looking to use the latest computational techniques in their research and computational chemists interested in new applications for their work.
Exploration On Quantum Chemical Potential Energy Surfaces
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Author : Koichi Ohno
language : en
Publisher: Royal Society of Chemistry
Release Date : 2022-12-12
Exploration On Quantum Chemical Potential Energy Surfaces written by Koichi Ohno and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-12-12 with Science categories.
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.
Cheminformatics And Bioinformatics At The Interface With Systems Biology
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Author : Aman Chandra Kaushik
language : en
Publisher: Royal Society of Chemistry
Release Date : 2023-09-08
Cheminformatics And Bioinformatics At The Interface With Systems Biology written by Aman Chandra Kaushik and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-08 with Science categories.
The cost of drug development is increasing, and investment returns are decreasing. The number of drugs approved by FDA is in decline in terms of the number of new molecular entities (NMEs). Amongst the reasons noted for this are the adverse side effects and reduced efficiency of many of the potential compounds. This is a problem both for the pharmaceutical industry and for those suffering from diseases for which there are no or few available treatments. Advances in computational chemistry, computer science, structural biology and molecular biology have all contributed to improved drug design strategies and reduced the time taken for drug discovery. By interfacing cheminformatics and bioinformatics with systems biology we can create a powerful tool for understanding the mechanisms of patho-physiological systems and identifying lead molecules for various diseases. This integration of drug design approaches can also play a crucial role in the prediction and rationalization of drug effects and side effects, improving safety and efficacy and leading to better approval rates. Addressing the lack of knowledge on the fundamental aspects of the various computational tools for drug discovery, this book is a compilation of recent bioinformatics and cheminformatics approaches, and their integration with systems biology. Written primarily for researchers and academics in chem- and bioinformatics, it may also be a useful resource for advanced-level students.
Tunnelling In Molecules
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Author : Johannes Kästner
language : en
Publisher: Royal Society of Chemistry
Release Date : 2020-09-22
Tunnelling In Molecules written by Johannes Kästner and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-22 with Science categories.
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.
Annual Reports On Computational Chemistry
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Author :
language : en
Publisher: Elsevier
Release Date : 2024-11-15
Annual Reports On Computational Chemistry written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-11-15 with Science categories.
Annual Reports on Computaional Chemistry, Volume 20 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in the Annual Report in Computational Chemistry series