Computational Quantum Chemistry Investigation of Dissociation Pathways of Chlorinated Alkyl Sulfides PDF Download

Author: Gangadhar Andaluri
Publisher:
ISBN:
Category : Dissociation
Languages : en
Pages : 204

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Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Category : Science
Languages : en
Pages : 624

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Book Description
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Author: Bruce J Berne
Publisher: World Scientific
ISBN: 9814496057
Category : Science
Languages : en
Pages : 881

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Book Description
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.

Author: Warren J. Hehre
Publisher:
ISBN: 9781890661182
Category : Molecular orbitals
Languages : en
Pages : 796

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Author:
Publisher: Elsevier
ISBN: 0128195797
Category : Technology & Engineering
Languages : en
Pages : 1034

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Book Description
Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. Details thermochemical properties and "ab initio" calculations of elementary reaction rates Details kinetic mechanisms of pyrolysis and combustion processes Explains experimental data for improving reaction models and for kinetic mechanisms assessment Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures Describes pollutant formation in combustion systems Solves and validates the kinetic mechanisms using numerical and statistical methods Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces Outlines large eddy simulation of turbulent reacting flows

Author: Jon Paul Janet
Publisher: American Chemical Society
ISBN: 0841299005
Category : Science
Languages : en
Pages : 189

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Book Description
Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important

Author: Tore Brinck
Publisher: John Wiley & Sons
ISBN: 1118676467
Category : Science
Languages : en
Pages : 296

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This comprehensive book presents a detailed account of research and recent developments in the field of green energetic materials, including pyrotechnics, explosives and propellants. This area is attracting increasing interest in the community as it undergoes a transition from using traditional processes, to more environmentally-friendly procedures. The book covers the entire line of research from the initial theoretical modelling and design of new materials, to the development of sustainable manufacturing processes. It also addresses materials that have already reached the production line, as well as considering future developments in this evolving field.

Author: Ponnadurai Ramasami
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110631628
Category : Science
Languages : en
Pages : 194

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Book Description
This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.

Author: Suojiang Zhang
Publisher: Springer
ISBN: 3642386199
Category : Science
Languages : en
Pages : 201

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Structures, Bonding and Hydrogen Bonds, by Kun Dong, Qian Wang, Xingmei Lu, Suojiang Zhang Aggregation in System of Ionic Liquids, by Jianji Wang, Huiyong Wang Dissolution of Biomass Using Ionic Liquids, by Hui Wang, Gabriela Gurau, Robin D. Rogers Effect of the Structures of Ionic Liquids on Their Physical-Chemical Properties, by Yu-Feng Hu, Xiao-Ming Peng Microstructure study of Ionic liquids by spectroscopy, by Haoran Li Structures and Thermodynamic Properties of Ionic Liquids, by Tiancheng Mu, Buxing Han

Author: Maurizio Fagnoni
Publisher: World Scientific
ISBN: 1786346060
Category : Science
Languages : en
Pages : 600

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Book Description
The use of organocatalysts able to photocatalyze an organic reaction is a rapidly growing field. These photocatalyzed transformations are more environmentally sustainable with respect to the use of expensive/toxic metal-based (photo)catalysts.Based on the authors' extensive experience in photogenerated intermediates, this book presents an overview on photocatalyzed organic processes having a synthetic significance, where an organic molecule functions as the photocatalyst.After a brief introduction defining the nature and the characteristics of a photoorganocatalyst (POC), the chapters are organized according to the class of POC used, as detailed below.Each chapter begins with a summary of the photophysical characteristics of the POCs and is followed by selected examples of synthetic applications. The last two chapters are devoted to the adoption of photoorganocatalysis in polymerization and to flow photoorganocatalysis. These in-depth explanations and practical applications make this title an essential reading for any chemistry student interested in organic (sustainable) synthesis.