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Author: Philippe B. Wilson Publisher: Royal Society of Chemistry ISBN: 1788014618 Category : Science Languages : en Pages : 383
Book Description
This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory for graduates and postgraduate researchers.
Author: Philippe B. Wilson Publisher: Royal Society of Chemistry ISBN: 1788014618 Category : Science Languages : en Pages : 383
Book Description
This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory for graduates and postgraduate researchers.
Author: García Iriepa Cristina Publisher: Elsevier ISBN: 0323972225 Category : Business & Economics Languages : en Pages : 520
Book Description
Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes
Author: Dennis R. Salahub Publisher: Royal Society of Chemistry ISBN: 1839161787 Category : Science Languages : en Pages : 411
Book Description
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: 1839167750 Category : Science Languages : en Pages : 273
Book Description
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: Dennis R. Salahub Publisher: Royal Society of Chemistry ISBN: 1839164670 Category : Science Languages : en Pages : 411
Book Description
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: Ingvar Eidhammer Publisher: John Wiley & Sons ISBN: 9780470724293 Category : Medical Languages : en Pages : 296
Book Description
Proteomics is the study of the subsets of proteins present in different parts of an organism and how they change with time and varying conditions. Mass spectrometry is the leading technology used in proteomics, and the field relies heavily on bioinformatics to process and analyze the acquired data. Since recent years have seen tremendous developments in instrumentation and proteomics-related bioinformatics, there is clearly a need for a solid introduction to the crossroads where proteomics and bioinformatics meet. Computational Methods for Mass Spectrometry Proteomics describes the different instruments and methodologies used in proteomics in a unified manner. The authors put an emphasis on the computational methods for the different phases of a proteomics analysis, but the underlying principles in protein chemistry and instrument technology are also described. The book is illustrated by a number of figures and examples, and contains exercises for the reader. Written in an accessible yet rigorous style, it is a valuable reference for both informaticians and biologists. Computational Methods for Mass Spectrometry Proteomics is suited for advanced undergraduate and graduate students of bioinformatics and molecular biology with an interest in proteomics. It also provides a good introduction and reference source for researchers new to proteomics, and for people who come into more peripheral contact with the field.
Author: Philippe B. Wilson
Author: Philippe B. Wilson
Author: Aman Chandra Kaushik
Author: García Iriepa Cristina
Author: Kasra Amini
Author: Dongda Zhang
Author: Dennis R. Salahub
Author: Koichi Ohno
Author: Dennis R. Salahub
Author: Ingvar Eidhammer
Author: Eberhard O. Voit