Theoretical and Computational Chemistry Series – serie
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27 produkter
Knowledge-Based Expert Systems in Chemistry
Not Counting on Computers
Av Philip Judson, Jonathan Hirst m. fl.
Inbunden, 2009
1812 kr
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This is currently the only book available on the development of knowledge-based, and related, expert systems in chemistry and toxicology. Written by a pioneer in the field, it shows how computers can work with qualitative information where precise numerical methods are not satisfactory. An …
London Dispersion Forces in Molecules, Solids and Nano-structures
An Introduction to Physical Models and Computational Methods
Av János Ángyán, John Dobson m. fl.
Inbunden, 2020
3078 kr
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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 …
In Silico Medicinal Chemistry
Computational Methods to Support Drug Design
Av Nathan Brown
Inbunden, 2015
3102 kr
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Covering computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry, this book explores these methodologies and applications of in silico medicinal chemistry. The first part of the book covers molecular representation methods in …
Simulating Enzyme Reactivity
Computational Methods in Enzyme Catalysis
Av Inaki Tunon, Vicent Moliner
Inbunden, 2016
3260 kr
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The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry. It has been attracting increasing attention in recent years due to the potential applications in the development of new drugs or new …
Computational Biophysics of Membrane Proteins
Inbunden, 2016
3296 kr
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Exploring current themes in modern computational and membrane protein biophysics, this book presents a comprehensive account of the fundamental principles underlying different methods and techniques used to describe the intriguing mechanisms by which membrane proteins function. The book discusses …
Cold Chemistry
Molecular Scattering and Reactivity Near Absolute Zero
Av Olivier Dulieu, Andreas Osterwalder
Inbunden, 2017
3622 kr
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Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of techniques to prepare cold and ultracold molecules and ions, to store them in optical lattices or in charged quasicristalline structures, and to use …
Theoretical Chemistry for Electronic Excited States
Inbunden, 2018
2716 kr
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Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical …
Attosecond Molecular Dynamics
Av Marc J J Vrakking, Franck Lepine
Inbunden, 2018
3260 kr
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Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump–probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed …
Self-organized Motion
Physicochemical Design based on Nonlinear Dynamics
Av Satoshi Nakata, Véronique Pimienta m. fl.
Inbunden, 2018
3012 kr
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Self-propelled objects (particles, droplets) are autonomous agents that can convert energy from the environment into motion. These motions include nonlinear behaviour such as oscillations, synchronization, bifurcation, and pattern formation. In recent years, there has been much interest in …
Computational Techniques for Analytical Chemistry and Bioanalysis
Av Philippe B Wilson, Martin Grootveld
Inbunden, 2020
3078 kr
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As analysis, in terms of detection limits and technological innovation, in chemical and biological fields has developed so computational techniques have advanced enabling greater understanding of the data. Indeed, it is now possible to simulate spectral data to an excellent level of accuracy, …
Knowledge-based Expert Systems in Chemistry
Artificial Intelligence in Decision Making
Inbunden, 2019
2716 kr
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There have been significant developments in the use of knowledge-based expert systems in chemistry since the first edition of this book was published in 2009. This new edition has been thoroughly revised and updated to reflect the advances.The underlying theme of the book is still the need for …
Understanding Hydrogen Bonds
Theoretical and Experimental Views
Inbunden, 2020
3260 kr
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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 …
Machine Learning in Chemistry
The Impact of Artificial Intelligence
Inbunden, 2020
3296 kr
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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 …
Tunnelling in Molecules
Nuclear Quantum Effects from Bio to Physical Chemistry
Av Johannes Kästner, Sebastian Kozuch
Inbunden, 2020
3260 kr
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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 …
Structural Dynamics with X-ray and Electron Scattering
Av Kasra Amini, Arnaud Rouzée m. fl.
Inbunden, 2023
3664 kr
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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 …
Packing Problems in Soft Matter Physics
Fundamentals and Applications
Av Ho-Kei Chan, Stefan Hutzler m. fl.
Inbunden, 2025
3985 kr
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Packing problems, which are concerned with optimal arrangements of objects in space, are cross-disciplinary in nature and are encountered in mathematics, physics, chemistry, biology, engineering, and architecture. Such problems form a subject of interest in its own right, providing intriguing …
Cheminformatics and Bioinformatics at the Interface with Systems Biology
Bridging Chemistry and Medicine
Av Aman Chandra Kaushik, Aamir Mehmood m. fl.
Inbunden, 2023
2913 kr
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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 …
Effects of Electric Fields on Structure and Reactivity
New Horizons in Chemistry
Inbunden, 2021
3190 kr
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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 …
Multiscale Dynamics Simulations
Nano and Nano-bio Systems in Complex Environments
Av Dennis R. Salahub, Dongqing Wei
Inbunden, 2021
3260 kr
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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 …
Exploration on Quantum Chemical Potential Energy Surfaces
Towards the Discovery of New Chemistry
Inbunden, 2022
2746 kr
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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 …
Machine Learning and Hybrid Modelling for Reaction Engineering
Theory and Applications
Av Dongda Zhang, Ehecatl Antonio del Río Chanona
Inbunden, 2023
3296 kr
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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 …
Single-Ion Solvation
Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities
Av Philippe Hunenberger, Maria Reif m. fl.
Inbunden, 2011
2222 kr
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Ions are ubiquitous in chemical, technological, ecological and biological processes. Characterizing their role in these processes in the first place requires the evaluation of the thermodynamic parameters associated with the solvation of a given ion. However, due to the constraint of …
Non-Covalent Interactions
Theory and Experiment
Av Pavel Hobza, Klaus Muller-Dethlefs
Inbunden, 2009
2226 kr
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This book aims to understand the main aspects of non-covalent chemistry (mainly in the gas phase) and specifically compares the experimental and theoretical data available for non-covalent complexes and subsequent problems associated with this comparison. The book is authored by an experimentalist …
Computational Nanoscience
Inbunden, 2011
2581 kr
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Nanoscience is one of the most exciting areas of modern physical science as it encompasses a range of techniques rather than a single discipline. It stretches across the whole spectrum of science including: medicine and health, physics, engineering and chemistry. Providing a deep understanding of …
Computational Quantum Chemistry
Molecular Structure and Properties In Silico
Inbunden, 2013
2099 kr
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Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional …
Theory of Molecular Collisions
Av Gabriel G Balint-Kurti, Alexander Palov
Inbunden, 2015
2835 kr
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Almost 100 years have passed since Trautz and Lewis put forward their collision theory of molecular processes. Today, knowledge of molecular collisions forms a key part of predicting and understanding chemical reactions. This book begins by setting out the classical and quantum theories of …
Reaction Rate Constant Computations
Theories and Applications
Av Keli Han, Tianshu Chu
Inbunden, 2013
2419 kr
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The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory.The editors have …
