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Synergies Between Experimental And Theoretical Studies Of Gas Phase Reactions
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Book Synopsis A Chemist's Guide to Density Functional Theory by : Wolfram Koch
Download or read book A Chemist's Guide to Density Functional Theory written by Wolfram Koch and published by John Wiley & Sons. This book was released on 2015-11-18 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Rague Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem.
Book Synopsis Understanding Organometallic Reaction Mechanisms and Catalysis by : Valentin P. Ananikov
Download or read book Understanding Organometallic Reaction Mechanisms and Catalysis written by Valentin P. Ananikov and published by John Wiley & Sons. This book was released on 2014-08-29 with total page 483 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring and highlighting the new horizons in the studies of reaction mechanisms that open joint application of experimental studies and theoretical calculations is the goal of this book. The latest insights and developments in the mechanistic studies of organometallic reactions and catalytic processes are presented and reviewed. The book adopts a unique approach, exemplifying how to use experiments, spectroscopy measurements, and computational methods to reveal reaction pathways and molecular structures of catalysts, rather than concentrating solely on one discipline. The result is a deeper understanding of the underlying reaction mechanism and correlation between molecular structure and reactivity. The contributions represent a wealth of first-hand information from renowned experts working in these disciplines, covering such topics as activation of small molecules, C-C and C-Heteroatom bonds formation, cross-coupling reactions, carbon dioxide converison, homogeneous and heterogeneous transition metal catalysis and metal-graphene systems. With the knowledge gained, the reader will be able to improve existing reaction protocols and rationally design more efficient catalysts or selective reactions. An indispensable source of information for synthetic, analytical, and theoretical chemists in academia and industry.
Book Synopsis Advances in Chemical Physics by : Stuart A. Rice
Download or read book Advances in Chemical Physics written by Stuart A. Rice and published by John Wiley & Sons. This book was released on 2008-04-04 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This stand-alone special topics volume reports recent advances in electron-transfer research with significant, up-to-date chapters by internationally recognized researchers.
Book Synopsis Chemical Reactions in Clusters by : Elliot R. Bernstein
Download or read book Chemical Reactions in Clusters written by Elliot R. Bernstein and published by Oxford University Press. This book was released on 1996-06-06 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers important new developments of the last five years in the area of cluster chemistry, presenting an excellent view of the successes and shortcomings of both current state-of-the-art theory and experiment. Each chapter, contributed by a leading expert, places heavy emphasis on theory without which the detailed analysis of the spectroscopic and kinetic results would be compromised. The cluster reactions reviewed in this work include electron and proton transfer reactions, hot atom reactions, vibrational predissociation, radical reactions, and ionic reactions. Some of the theories applied throughout the text are product state distribution determinations, state-to-state dynamical information, and access to the transition stage of the reaction. The discussions serve as a benchmark of how far the field has come since the mid 1980's and will be a good update for students and researchers interested in this area of physical chemistry.
Book Synopsis Gas Phase Metal Reactions by : A. Fontijn
Download or read book Gas Phase Metal Reactions written by A. Fontijn and published by Elsevier. This book was released on 2017-05-04 with total page 711 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book brings together, for the first time, all aspects of reactions of metallic species in the gas phase and gives an up-to-date overview of the field. Reactions covered include those of atomic, other free radical and transient neutral species, as well as ions. Experimental and theoretical work is reviewed and the efforts to establish a closer link between these approaches are discussed. The field is mainly approached from a fundamental point-of-view, but the applied problems which have helped stimulate the interest are pointed out and form the major subject of the final chapters. These emphasize the competition between purely gas-phase and gas-surface reactions.
Book Synopsis Annual Reports on the Progress of Chemistry by :
Download or read book Annual Reports on the Progress of Chemistry written by and published by . This book was released on 2007 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Chemical Synergies by : Nuno A.G. Bandeira
Download or read book Chemical Synergies written by Nuno A.G. Bandeira and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-05-07 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-established success of Density Functional Theory as the foremost quantum chemical method to provide qualitative and quantitative interpretation of results from the chemical laboratory. The combination of several characterization techniques with an understanding at the molecular level of chemical and physical phenomena are the main focal point of the subject matter.
Download or read book Clusters written by Minh Tho Nguyen and published by Springer. This book was released on 2017-01-31 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of atomic clusters continues to attract great interest amongst physicists and chemists alike. This is in part due to their intrinsic properties and potential industrial applications. The first part of Binary Clusters is devoted to recent developments in experimental techniques, the second part covers a variety of theoretical approaches. Different theoretical methods based on group/graph theories and quantum chemical computational methods as well as various spectroscopy techniques (such as mass, laser, infrared, photoelectron etc.) are applied to the determination of the existence of geometrical and electronic structures, chemical bonding phenomena, and the thermodynamic stabilities of several classes of binary clusters. All chapters within this review volume have been contributed by experts in chemistry, physics, and material sciences based at the University of Leuven, Belgium. This book is aimed at professionals and students working in cluster science.
Book Synopsis Heterogeneous Gold Catalysts and Catalysis by : Zhen Ma
Download or read book Heterogeneous Gold Catalysts and Catalysis written by Zhen Ma and published by Royal Society of Chemistry. This book was released on 2014-08-20 with total page 635 pages. Available in PDF, EPUB and Kindle. Book excerpt: Once considered an inert element, gold has recently gained attention as a catalyst. With hundreds of papers being published each year, this book presents a comprehensive review of this rapidly-evolving field, with contributions by leading experts across the globe. Going through the chapters citing the primary literature, the reader will gain a thorough background to the use of gold in catalysis, as well as the latest methods for the preparation of gold catalysts. Other chapters demonstrate the characterisation and modelling of gold-catalysed reactions, with consideration given to both the fundamentals and commercial applications of this emerging group of catalysts. Written to be accessible by postgraduates and newcomers to the field, this book will also benefit experienced researchers and therefore be an essential reference in the laboratory.
Book Synopsis Isotope Effects In Chemistry and Biology by : Amnon Kohen
Download or read book Isotope Effects In Chemistry and Biology written by Amnon Kohen and published by CRC Press. This book was released on 2005-11-01 with total page 1092 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of isotope effects has expanded exponentially in the last decade, and researchers are finding isotopes increasingly useful in their studies. Bringing literature on the subject up to date, Isotope Effects in Chemistry and Biology covers current principles, methods, and a broad range of applications of isotope effects in the physical, biolo
Book Synopsis Structure/Reactivity and Thermochemistry of Ions by : Pierre Ausloos
Download or read book Structure/Reactivity and Thermochemistry of Ions written by Pierre Ausloos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 491 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents the proceedings of a 1986 Advanced Study Institute entitled "Structure/Reactivity and Thermochemistry of Ions", held at Les Arcs, France, June 30 to July 11, 1986. The format of a NATO Institute is ideally suited to in-depth communications between scien tists of diverse backgrounds. Particularly in the field of ion physics and chemistry, where on-going research involves physicists, physical chemists, and organic chemists - who use a variety of experimental and theoretical techniques - it is found that in the relaxed but stimula ting atmosphere of a NATO ASI, each professional group provides unique insights, leading to a better definition and solution of problems relating to the properties of gas phase ions. This book presents chapters based on the lectures presented at the Les Arcs ASI. The participants took the initiative to organize a number of specialized workshops - informal discussion groups which considered questions or problem areas of particular interest. The accounts of these sessions, which are also included in this book, make stimulating reading, and include considerable useful information. This Advanced Study Institute is the fourth in a series of NATO-spon sored institutes devoted to the chemistry and physics of ions in the gas phase. The first, in 1974, in Biarritz, France, focussed on "Interactions between Ions and Molecules".
Book Synopsis Gas-Phase Combustion Chemistry by : W.C., Jr. Gardiner
Download or read book Gas-Phase Combustion Chemistry written by W.C., Jr. Gardiner and published by Springer. This book was released on 2012-09-27 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Superseding Gardiner's "Combustion Chemistry", this is an updated, comprehensive coverage of those aspects of combustion chemistry relevant to gas-phase combustion of hydrocarbons. The book includes an extended discussion of air pollutant chemistry and aspects of combustion, and reviews elementary reactions of nitrogen, sulfur and chlorine compounds that are relevant to combustion. Methods of combustion modeling and rate coefficient estimation are presented, as well as access to databases for combustion thermochemistry and modeling.
Book Synopsis Metal Clusters and Their Reactivity by : Zhixun Luo
Download or read book Metal Clusters and Their Reactivity written by Zhixun Luo and published by Springer Nature. This book was released on 2020-10-31 with total page 267 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses current techniques and instrumentation for cluster chemistry. It addresses both the experimental and theoretical aspects of gas-phase metal cluster reactivities, especially those pertaining to pollution removal, energetic reactions and corrosion and anticorrosion. These metal cluster systems have attracted enormous interest as they display a completely new class of physical, chemical, electronic, magnetic and catalytic properties. As these properties change with size and composition, it can thus be understood how their nature evolves from atoms to bulk solids. The book offers readers a basic understanding of the structural chemistry and reactivity of metal clusters in both gas-phase and wet chemistry. Further, the lessons they learn here regarding metal cluster chemistry will prepare researchers for the study of condensed phase dynamics that pertain to wet chemical synthesis, soft-landing deposition and cluster assembly.
Book Synopsis Production of Biofuels and Chemicals with Pyrolysis by : Zhen Fang
Download or read book Production of Biofuels and Chemicals with Pyrolysis written by Zhen Fang and published by Springer Nature. This book was released on 2020-10-27 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a collection of studies on state-of-art techniques for converting biomass to chemical products by means of pyrolysis, which are widely applicable to the valorization of biomass. In addition to discussing the fundamentals and mechanisms for producing bio-oils, chemicals, gases and biochar using pyrolysis, it outlines key reaction parameters and reactor configurations for various types of biomass. Written by leading experts and providing a broad range of perspectives on cutting-edge applications, the book is a comprehensive reference guide for academic researchers and industrial engineers in the fields of natural renewable materials, biorefinery of lignocellulose, biofuels, and environmental engineering, and a valuable resource for university students in the fields of chemical engineering, material science and environmental engineering.
Book Synopsis Atmospheric Chemistry Program, Program Operation Plan by :
Download or read book Atmospheric Chemistry Program, Program Operation Plan written by and published by . This book was released on 1993 with total page 112 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Model Systems in Catalysis by : Robert Rioux
Download or read book Model Systems in Catalysis written by Robert Rioux and published by Springer Science & Business Media. This book was released on 2009-11-11 with total page 531 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is an excellent compilation of cutting-edge research in heterogeneous catalysis and related disciplines – surface science, organometallic catalysis, and enzymatic catalysis. In 23 chapters by noted experts, the volume demonstrates varied approaches using model systems and their successes in understanding aspects of heterogeneous catalysis, both metal- and metal oxide-based catalysis in extended single crystal and nanostructured catalytic materials. To truly appreciate the astounding advances of modern heterogeneous catalysis, let us first consider the subject from a historical perspective. Heterogeneous catalysis had its beginnings in England and France with the work of scientists such as Humphrey Davy (1778–1829), Michael Faraday (1791–1867), and Paul Sabatier (1854–1941). Sabatier postulated that surface compounds, si- lar to those familiar in bulk to chemists, were the intermediate species leading to catalytic products. Sabatier proposed, for example, that NiH moieties on a Ni sur- 2 face were able to hydrogenate ethylene, whereas NiH was not. In the USA, Irving Langmuir concluded just the opposite, namely, that chemisorbed surface species are chemically bound to surfaces and are unlike known molecules. These chemisorbed species were the active participants in catalysis. The equilibrium between gas-phase molecules and adsorbed chemisorbed species (yielding an adsorption isotherm) produced a monolayer by simple site-filling kinetics.
Book Synopsis Vibrations at Surfaces by : R. Caudano
Download or read book Vibrations at Surfaces written by R. Caudano and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains most of the invited and contributed papers presented at the second international conference devoted to the general topic "Vibrations at Surfaces" and which took place from 10 to 12 September 1980 at the Facu1tes Notre-Dame de 1a Paix in Namur, Belgium. The conference was organized to review the large amount of information gathered in this field over the late seventies as a result of th~ rapid improvements and dissemination of surface spectroscopic technique such a electron energy loss, infrared and Raman surface spectroscopies. Much time was devoted to Raman spectroscopy of adsorbed mo1e 'cu1es. After several years of vivid debate over the causes of the observed large enhancement of Raman cross section, a clearer pic ture emerges from the papers presented here: the actual value of the enhancement factor does depend in a complicated manner on long range surface roughness, atomic-scale roughness and the dielectric properties of the substrate as well as on the electronic structure of the molecule in its adsorbed state. Less controversial are the results obtained with electron energy loss spectroscopy (EELS) and several sessions of the con ference were devoted to the approach. As witnessed by the growing number of laboratories using the technique, EELS is now a mature spectroscopic tool for the characterization and analysis of the chemisorption bond.
