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Potential Energy Surfaces and Dynamics Calculations

Author : Donald Truhlar
Publisher : Springer Science & Business Media
ISBN 13 : 1475717350
Total Pages : 859 pages
Book Rating : 4.4/5 (757 download)

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Book Synopsis Potential Energy Surfaces and Dynamics Calculations by : Donald Truhlar

Download or read book Potential Energy Surfaces and Dynamics Calculations written by Donald Truhlar and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 859 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.

Potential Energy Surfaces

Author : K. P. Lawley
Publisher : John Wiley & Sons
ISBN 13 : 047014307X
Total Pages : 618 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Potential Energy Surfaces by : K. P. Lawley

Download or read book Potential Energy Surfaces written by K. P. Lawley and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: Shows the diversity and sophistication of present knowledge of molecular collisions and the forces that govern their outcome, examining major aspects from the point of view of the potential surface. Covers such topics as angle dependent potentials, vibranic coupling, and branching ratios in simple atomic reactions.

New Theoretical Concepts for Understanding Organic Reactions

Author : Juan Bertrán
Publisher : Springer Science & Business Media
ISBN 13 : 9400923139
Total Pages : 403 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis New Theoretical Concepts for Understanding Organic Reactions by : Juan Bertrán

Download or read book New Theoretical Concepts for Understanding Organic Reactions written by Juan Bertrán and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 403 pages. Available in PDF, EPUB and Kindle. Book excerpt: People who attended the NATO Advanced Study Institute (ASI) entitled NEW THEORETICAL CONCEPTS FOR UNDERSTANDING ORGANIC REAC TIONS held at Sant Feliu de Gufxols on the Costa Brava of Spain had a unique experience. They have seen the evolution of the field from qualitative arguments through the generation of Potential Energy Surfaces (PES) to the use of PES in molecular dynamics. The excellent lectures that were dedicated to the various aspects of Potential Energy Surfaces clearly revealed a colossal amount of ma terial that represents our current understanding of the overall problem. It is our hope that the present volume will recreate the excitement in the readers that we all experienced during the meeting in Spain. One can say, without too much exaggeration, that chemistry has become and exercise on potential energy surfaces (PES). Structural (position of the energy minima), spectroscopic (vicinity around the minima), and reactivity (reaction path along the surface) properties may be determined from the analysis of PES. New theoretical tools, together with recent developments in computer technology and programming, have allowed to obtain a better knowledge of these surfaces, and to extract further chemical information from them, so new horizons have been added to Theoretical Organic Chemistry.

Theoretical and Computational Models for Organic Chemistry

Author : S.J. Formosinho
Publisher : Springer Science & Business Media
ISBN 13 : 9401135843
Total Pages : 445 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Theoretical and Computational Models for Organic Chemistry by : S.J. Formosinho

Download or read book Theoretical and Computational Models for Organic Chemistry written by S.J. Formosinho and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 445 pages. Available in PDF, EPUB and Kindle. Book excerpt: The papers in this volume were presented at the NATO Advanced Study Institute held in Porto Novo, Portugal, August 26 - September 8, 1990. The Institute has been able to cover a wide spectrum of the Theoretical and Computational Models for organic molecules and organic reactions, ranging from the ab initio to the more empirical approaches, in the tradition established in the previous Institutes at S. Feliu de Guixols (Spain) and Altinoluk (Turkey). The continuity with this work was achieved by inviting half of the lecturers present in those meetings. But other important subjects were also covered at Porto Novo by new lecturers, both from universities and the industry. Molecular Mechanics, Protein Structure and Unidimensional Models were introduced by the first time. The concept of building on the expertise already acquired and available, both in terms of methods and contents, to develop in new directions, was appreciated by participants and lecturers. The Institute first considered the fundamentals of molecular orbital computations and ab initio methods and the construction of Potential Energy Surfaces. These subjects were further explored in several applications related with optimization of equilibrium geometries and transition structures. Practical examples were studied in Tutorial sessions and solved in the computational projects making use of the Gaussian 88 and Gaussian 90 programs. Empirical models can be complementary to the quantum-mechanical ones in equilibrium geometry optimizations.

Small Particles and Inorganic Clusters

Author : Claude Chapon
Publisher : Springer Science & Business Media
ISBN 13 : 3642749135
Total Pages : 555 pages
Book Rating : 4.6/5 (427 download)

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Book Synopsis Small Particles and Inorganic Clusters by : Claude Chapon

Download or read book Small Particles and Inorganic Clusters written by Claude Chapon and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 555 pages. Available in PDF, EPUB and Kindle. Book excerpt: A lively demonstration of the great vitality and the multidisciplinary character of cluster research and of the usefulness of synthesizing its various aspects was given at this symposium. This volume covers all aspects of the physical and chemical properties of free and supported clusters or small particles: static, dynamical, electronic, magnetic and optical properties, adsorption and chemical phenomena. It thus gives a complete overview of the status of the field and its development.

Issues in Chemical Engineering and other Chemistry Specialties: 2011 Edition

Author :
Publisher : ScholarlyEditions
ISBN 13 : 146496355X
Total Pages : 4748 pages
Book Rating : 4.4/5 (649 download)

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Book Synopsis Issues in Chemical Engineering and other Chemistry Specialties: 2011 Edition by :

Download or read book Issues in Chemical Engineering and other Chemistry Specialties: 2011 Edition written by and published by ScholarlyEditions. This book was released on 2012-01-09 with total page 4748 pages. Available in PDF, EPUB and Kindle. Book excerpt: Issues in Chemical Engineering and other Chemistry Specialties: 2011 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Chemical Engineering and other Chemistry Specialties. The editors have built Issues in Chemical Engineering and other Chemistry Specialties: 2011 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Chemical Engineering and other Chemistry Specialties in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Issues in Chemical Engineering and other Chemistry Specialties: 2011 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.

Femtochemistry

Author : Ahmed H. Zewail
Publisher : World Scientific
ISBN 13 : 9789810217365
Total Pages : 622 pages
Book Rating : 4.2/5 (173 download)

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Book Synopsis Femtochemistry by : Ahmed H. Zewail

Download or read book Femtochemistry written by Ahmed H. Zewail and published by World Scientific. This book was released on 1994 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes on Femtochemistry present a timely contribution to a field central to the understanding of the dynamics of the chemical bond. This century has witnessed great strides in time and space resolutions, down to the atomic scale, providing chemists, biologists and physicists with unprecedented opportunities for seeing microscopic structures and dynamics. Femtochemistry is concerned with the time resolution of the most elementary motions of atoms during chemical change -- bond breaking and bond making -- on the femtosecond (10-15 second) time scale. This atomic scale of time resolution has now reached the ultimate for the chemical bond and as Lord George Porter puts it, chemists are near the end of the race against time. These two volumes cover the general concepts, techniques and applications of femtochemistry.Professor Ahmed Zewail, who has made the pioneering contributions in this field, has from over 250 publications selected the articles for this anthology. These volumes begin with a commentary and a historical chronology of the milestones. He then presents a broad perspective of the current state of knowledge in femtochemistry by researchers around the world and discusses possible new directions. In the words of a colleague, "it is a must on the reading-list for all of my students ... all readers will find this to be an informative and valuable overview."The introductory articles in Volume I provide reviews for both the non-experts as well as for experts in the field. This is followed by papers on the basic concepts. For applications, elementary reactions are studied first and then complex reactions. Volume I is complete with studies of solvation dynamics, non-reactive systems, ultrafast electron diffraction and the control of chemical reactions.Volume II continues with reaction rates, the concept of elementary intramolecular vibrational-energy redistribution (IVR) and the phenomena of rotational coherence which has become a powerful tool for the determination of molecular structure via time resolution. The second volume ends with an extensive list of references, according to topics, based on work by Professor Zewail and his group at Caltech.These collected works by Professor Zewail will certainly be indispensable to both experts and beginners in the field. The author is known for his clarity and for his creative and systematic contributions. These volumes will be of interest and should prove useful to chemists, biologists and physicists. As noted by Professor J Manz (Berlin) and Professor A W Castleman, Jr. (Penn State): femtochemistry is yielding exciting new discoveries from analysis to control of chemical reactions, with applications in many domains of chemistry and related fields, e.g., physical, organic and inorganic chemistry, surface science, molecular biology, ... etc.

Femtochemistry: Ultrafast Dynamics Of The Chemical Bond (In 2 Volumes) - Volume 1

Author : Ahmed H Zewail
Publisher : World Scientific
ISBN 13 : 9814502111
Total Pages : 605 pages
Book Rating : 4.8/5 (145 download)

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Book Synopsis Femtochemistry: Ultrafast Dynamics Of The Chemical Bond (In 2 Volumes) - Volume 1 by : Ahmed H Zewail

Download or read book Femtochemistry: Ultrafast Dynamics Of The Chemical Bond (In 2 Volumes) - Volume 1 written by Ahmed H Zewail and published by World Scientific. This book was released on 1994-09-12 with total page 605 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes on Femtochemistry present a timely contribution to a field central to the understanding of the dynamics of the chemical bond. This century has witnessed great strides in time and space resolutions, down to the atomic scale, providing chemists, biologists and physicists with unprecedented opportunities for seeing microscopic structures and dynamics. Femtochemistry is concerned with the time resolution of the most elementary motions of atoms during chemical change - bond breaking and bond making - on the femtosecond (10-15 second) time scale. This atomic scale of time resolution has now reached the ultimate for the chemical bond and as Lord George Porter puts it, chemists are near the end of the race against time. These two volumes cover the general concepts, techniques and applications of femtochemistry.Professor Ahmed Zewail, who has made the pioneering contributions in this field, has from over 250 publications selected the articles for this anthology. These volumes begin with a commentary and a historical chronology of the milestones. He then presents a broad perspective of the current state of knowledge in femtochemistry by researchers around the world and discusses possible new directions. In the words of a colleague, ';it is a must on the reading-list for all of my students ...; all readers will find this to be an informative and valuable overview.';The introductory articles in Volume I provide reviews for both the non-experts as well as for experts in the field. This is followed by papers on the basic concepts. For applications, elementary reactions are studied first and then complex reactions. Volume I is complete with studies of solvation dynamics, non-reactive systems, ultrafast electron diffraction and the control of chemical reactions.Volume II continues with reaction rates, the concept of elementary intramolecular vibrational-energy redistribution (IVR) and the phenomena of rotational coherence which has become a powerful tool for the determination of molecular structure via time resolution. The second volume ends with an extensive list of references, according to topics, based on work by Professor Zewail and his group at Caltech.These collected works by Professor Zewail will certainly be indispensable to both experts and beginners in the field. The author is known for his clarity and for his creative and systematic contributions. These volumes will be of interest and should prove useful to chemists, biologists and physicists. As noted by Professor J Manz (Berlin) and Professor A W Castleman, Jr. (Penn State): femtochemistry is yielding exciting new discoveries from analysis to control of chemical reactions, with applications in many domains of chemistry and related fields, e.g., physical, organic and inorganic chemistry, surface science, molecular biology, ...; etc.

Chemical Dynamics in Extreme Environments

Author : Rainer A. Dressler
Publisher : World Scientific
ISBN 13 : 9810241771
Total Pages : 631 pages
Book Rating : 4.8/5 (12 download)

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Book Synopsis Chemical Dynamics in Extreme Environments by : Rainer A. Dressler

Download or read book Chemical Dynamics in Extreme Environments written by Rainer A. Dressler and published by World Scientific. This book was released on 2001 with total page 631 pages. Available in PDF, EPUB and Kindle. Book excerpt: As computing power increases, a growing number of macroscopic phenomena are modeled at the molecular level. Consequently, new requirements are generated for the understanding of molecular dynamics in exotic conditions. This book illustrates the importance of detailed chemical dynamics and the role it plays in the phenomenology of a number of extreme environments. Each chapter addresses one or more extreme environments, outlines the associated chemical mechanisms of relevance, and then covers the leading edge science that elucidates the chemical coupling. The chapters exhibit a balance between theory and experiment, gas phase, solid state, and surface dynamics, and geophysical and technical environments.

The Role of Rydberg States in Spectroscopy and Photochemistry

Author : C. Sándorfy
Publisher : Springer Science & Business Media
ISBN 13 : 0306469383
Total Pages : 524 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis The Role of Rydberg States in Spectroscopy and Photochemistry by : C. Sándorfy

Download or read book The Role of Rydberg States in Spectroscopy and Photochemistry written by C. Sándorfy and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this volume is to offer a balanced overview of molecular Rydberg spectroscopy as it has developed over recent decades. Recent evolution has split Rydberg spectroscopy into two apparently distinct fields: the one concerns the low (n=3-5) Rydberg states, the other the very high (typically EMn/EM”150) Rydberg states. The former is aimed at spectral levels where Rydberg, valence-shell, and intermediate-type states interact, with a variety of photochemical consequences. The latter considers states extremely close to the ionization limit, from whereionization is possible with a very slight amount of additional energy. Recently developed techniques make it possible to produce ions in well-defined electronic, vibrational and rotational states, including states resulting from spin-orbit or Jahn-Teller splitting. It is then possible to study the structure and reactions of such state-selected ions as well as those of the corresponding neutral molecules. These techniques amount to badly needed high resolution photoelectron spectroscopy.

Molecular Dynamics

Author : Perla Balbuena
Publisher : Elsevier
ISBN 13 : 0080536840
Total Pages : 971 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Molecular Dynamics by : Perla Balbuena

Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Quantum and Semiclassical Trajectories: Development and Applications

Author : Yujun Zheng
Publisher : Frontiers Media SA
ISBN 13 : 2832531229
Total Pages : 113 pages
Book Rating : 4.8/5 (325 download)

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Book Synopsis Quantum and Semiclassical Trajectories: Development and Applications by : Yujun Zheng

Download or read book Quantum and Semiclassical Trajectories: Development and Applications written by Yujun Zheng and published by Frontiers Media SA. This book was released on 2023-08-02 with total page 113 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Calculation and Characterization of Molecular Potential Energy Surfaces

Author : Thom H. Dunning
Publisher : JAI Press(NY)
ISBN 13 :
Total Pages : 288 pages
Book Rating : 4.3/5 (121 download)

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Book Synopsis Calculation and Characterization of Molecular Potential Energy Surfaces by : Thom H. Dunning

Download or read book Calculation and Characterization of Molecular Potential Energy Surfaces written by Thom H. Dunning and published by JAI Press(NY). This book was released on 1990 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of organic chemistry has developed dramatically during the past forty years. This collection includes many of the important areas of current research interest. It is devoted to one of the subfields of theoretical and computational chemistry which continues to provide "grand challenges" as well as unprecedented opportunities - the electronic structure of molecules.

Direct Hydroxylation of Methane

Author : Kazunari Yoshizawa
Publisher : Springer Nature
ISBN 13 : 981156986X
Total Pages : 167 pages
Book Rating : 4.8/5 (115 download)

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Book Synopsis Direct Hydroxylation of Methane by : Kazunari Yoshizawa

Download or read book Direct Hydroxylation of Methane written by Kazunari Yoshizawa and published by Springer Nature. This book was released on 2020-10-29 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on theoretical and computational studies by the editor’s group on the direct hydroxylation of methane, which is one of the most challenging subjects in catalyst chemistry. These studies of more than 20 years include gas-phase reactions by transition-metal oxide ions, enzymatic reactions by two types of methane monooxygenase (soluble and particulate MMO), catalytic reactions by metal-exchanged zeolites, and methane C–H activation by metal oxide surfaces. Catalyst chemistry has been mostly empirical and based on enormous experimental efforts. The subject of the title has been tackled using the orbital interaction and computations based on extended Hückel, DFT, and band structure calculations. The strength of the theoretical studies is in the synergy between theory and experiment. Therefore, the group has close contacts with experimentalists in physical chemistry, catalyst chemistry, bioinorganic chemistry, inorganic chemistry, and surface chemistry. This resulting book will be useful for the theoretical analysis and design of catalysts.

Femtochemistry: Ultrafast Chemical And Physical Processes In Molecular Systems

Author : Majed Chergui
Publisher : World Scientific
ISBN 13 : 981454826X
Total Pages : 718 pages
Book Rating : 4.8/5 (145 download)

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Book Synopsis Femtochemistry: Ultrafast Chemical And Physical Processes In Molecular Systems by : Majed Chergui

Download or read book Femtochemistry: Ultrafast Chemical And Physical Processes In Molecular Systems written by Majed Chergui and published by World Scientific. This book was released on 1996-04-30 with total page 718 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book highlights the latest experimental and theoretical developments in the field of femtochemistry, with papers describing the physics and chemistry of ultrafast processes in small molecules, complex molecular systems, clusters, biological systems, solids, matrices, liquids and at surfaces and interfaces. The recent developments in frequency-domain studies of femtodynamics are also presented. In addition, the latest achievements in femtosecond control of chemical reactions are presented, together with the newest techniques in real-time probing of reactions such as ultrafast x-ray or electron diffraction. The papers are rich in references giving a clearcut state-of-the-art of the topics being discussed. The book should be a valuable tool to all persons in the field and to young scientists.Contributors include: A H Zewail, J Jortner, V S Letokhov, J Manz, R S Berry, C Wittig, K B Eisenthal, A W Castleman Jr., J T Hynes, W H Gadzuk, R Kosloff, S Mukamel, K R Wilson; G Fleming, D Wiersma, K Yoshihara, V Sundström, A Apkarian, N Scherer, A Myers, R Schinke, J R Huber, R B Gerber, G Gerber and P M Champion.

Advanced Inorganic Chemistry Vol-1

Author :
Publisher : Krishna Prakashan Media
ISBN 13 : 9788187224037
Total Pages : 1480 pages
Book Rating : 4.2/5 (24 download)

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Book Synopsis Advanced Inorganic Chemistry Vol-1 by :

Download or read book Advanced Inorganic Chemistry Vol-1 written by and published by Krishna Prakashan Media. This book was released on with total page 1480 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Relativistic Theory of Atoms and Molecules II

Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
ISBN 13 : 364251488X
Total Pages : 486 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Relativistic Theory of Atoms and Molecules II by : Pekka Pyykkö

Download or read book Relativistic Theory of Atoms and Molecules II written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects are of major importance for understan- ding the properties of heavier atoms and molecules. This book is still the only comprehensive bibliography on related calculations. The material is organized by subject into ta- bles containing a concise characterization. Together with Volume I (Lecture Notes in Chemistry Vol. 41, ISBN 3-540-17167-3) the literature until 1992 is now covered and 6577 references, with titles, are given in the two books. The book will provide aconvenient reference for theoretical chemists and atomic and molecular physicists interested in the properties of heavier elements. Contents: Introduction - One-particle problems - Quantum electrodynamical effects - Multielectron atoms: methods - Multielectron atoms: results - Symmetry - Molecular calcula- tions - Solid-state theory - Relativistic effects and heavy- element chemistry - Corrections to Volume I - Some comments on notations and terminology - List of acronyms and symbols - Bibliography.