The Reaction Path In Chemistry Current Approaches And Perspectives

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The Reaction Path in Chemistry: Current Approaches and Perspectives

D. Heidrich
The Reaction Path in Chemistry Current Approaches and Perspectives Book PDF

Author : D. Heidrich
Publisher : Springer Science & Business Media
Page : 303 pages
File Size : 51,7 Mb
Release : 2013-03-09
Category : Science
ISBN : 9789401585392

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The Reaction Path in Chemistry: Current Approaches and Perspectives by D. Heidrich Pdf

The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mechanisms and particularly when it is used as a basis for reaction rate theories above and beyond TST. The RP is a theoretical instrument that now forms the "theoretical heart" of "direct dynamics". It is particularly useful for the interpretation of reactions in common chemical systems. A suitable definition of the RP of potential energy surfaces is necessary to ensure that the reaction theories based on it will possess sufficiently high quality. Thus, we have to consider three important fields of research: - Analysis of potential energy surfaces and the definition and best calculation of the RPs or - at least - of a number of selected and chemically interesting points on it. - The further development of concrete vers ions of reaction theory beyond TST which are applicable for common chemical systems using the RP concept.

Quantum-Mechanical Prediction of Thermochemical Data

Jerzy Cioslowski
Quantum Mechanical Prediction of Thermochemical Data Book PDF

Author : Jerzy Cioslowski
Publisher : Springer Science & Business Media
Page : 256 pages
File Size : 55,7 Mb
Release : 2006-04-11
Category : Science
ISBN : 9780306476327

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Quantum-Mechanical Prediction of Thermochemical Data by Jerzy Cioslowski Pdf

For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of app- cability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semiempirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in studies of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it difficult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs.

Computational Chemistry: Reviews of Current Trends

Jerzy Leszczynski
Computational Chemistry Reviews of Current Trends Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 336 pages
File Size : 40,8 Mb
Release : 2000-10-09
Category : Science
ISBN : 9789814492690

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Computational Chemistry: Reviews of Current Trends by Jerzy Leszczynski Pdf

This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The correspondence between multiple solutions to the CCSD, CCSDT, and full CI equations is established, and the applications of the new approach in modeling molecular systems are discussed. The second chapter reviews the computational theory for the time-dependent calculations of a solution to the Schrödinger equation for two electrons and focuses on the development of propagators to the solution. The next chapter features a discussion on a new self-consistent field for molecular interactions (SCF-MI) scheme for modifying Roothaan equations in order to avoid basis set superposition errors (BSSE). This method is especially suitable for computations of intermolecular interactions. Details of the theory, along with examples of applications to nucleic acid base pair complexes, are given. This chapter is well complemented by the following chapter, which reports the current status of computational studies of aromatic stacking and hydrogen bonding interactions among nucleic acid bases. The next chapter reveals the possibility of calculating the kinetics of chemical reactions in biological systems from the first principles. The last chapter reviews the results of rigorous ab initio studies of the series of derivatives of methane, silane, and germane. The presented molecular and vibrational parameters complement experimental data for these systems. In addition, the theoretical approach allows the prediction of the effects of halogeno-substitutions on their structures and properties. Contents:In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories (P Piecuch & K Kowalski)Computational Time-Dependent Two-Electron Theory and Long-Time Propagators (C A Weatherford)Self-Consistent Field Theory of Weakly Bonded Systems (E Gianinetti et al.)Aromatic DNA Base Stacking and H-Bonding (J Sponer et al.)Direct Ab Initio Dynamics Methodology for Modeling Kinetics of Biological Systems (T N Truong & D K Maity)Molecular Structure and Vibrational IR Spectra of Fluoro, Chloro and Bromosubstituted Methanes, Silanes and Germanes: An Ab Anitio Approach (J S Kwiatkowski & J Leszczynski) Readership: Graduate students and researchers in computational chemistry. Keywords:DNA;RNA;Base Stacking;Base Pairing;Ab Initio;Molecular Interactions;DFT;AMBER;Biomolecular Force Fields;Coupled ClustersReviews:“The breadth of subjects in this volume is such that almost everyone in the field of computational chemistry will find something of interest here … the reviews and articles that are included are all well-written and cover their subjects expertly and in great depth.”Journal of the American Chemical Society

Potential Energy Surfaces

Alexander F. Sax
Potential Energy Surfaces Book PDF

Author : Alexander F. Sax
Publisher : Springer Science & Business Media
Page : 242 pages
File Size : 42,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642468797

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Potential Energy Surfaces by Alexander F. Sax Pdf

Potential Energy Surfaces is a collection of lectures given at the 1996 Mariapfarr Workshop in Theoretical Chemistry, organized by Alexander F. Sax. The Mariapfarr Workshops' aim is to discuss in-depth topics in Theoretical Chemistry. The target group of these workshops is graduate students and postdocs.

Computational Approaches to Biochemical Reactivity

Gábor Náray-Szabó,Arieh Warshel
Computational Approaches to Biochemical Reactivity Book PDF

Author : Gábor Náray-Szabó,Arieh Warshel
Publisher : Springer Science & Business Media
Page : 381 pages
File Size : 49,5 Mb
Release : 2006-04-11
Category : Science
ISBN : 9780306469343

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Computational Approaches to Biochemical Reactivity by Gábor Náray-Szabó,Arieh Warshel Pdf

A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yielded major insights about the action of biological molecules and the mechanism of enzymatic reactions. However it is not entirely clear how to use this - portant information in a consistent and quantitative analysis of the factors that are - sponsible for rate acceleration in enzyme active sites. The problem is associated with the fact that reaction rates are determined by energetics (i. e. activation energies) and the available experimental methods by themselves cannot provide a correlation - tween structure and energy. Even mutations of specific active site residues, which are extremely useful, cannot tell us about the totality of the interaction between the active site and the substrate. In fact, short of inventing experiments that allow one to measure the forces in enzyme active sites it is hard to see how can one use a direct experimental approach to unambiguously correlate the structure and function of enzymes. In fact, in view of the complexity of biological systems it seems that only computers can handle the task of providing a quantitative structure-function correlation.

Electron, Spin and Momentum Densities and Chemical Reactivity

Paul G. Mezey,Beverly E. Robertson
Electron Spin and Momentum Densities and Chemical Reactivity Book PDF

Author : Paul G. Mezey,Beverly E. Robertson
Publisher : Springer Science & Business Media
Page : 334 pages
File Size : 42,9 Mb
Release : 2006-04-11
Category : Science
ISBN : 9780306469435

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Electron, Spin and Momentum Densities and Chemical Reactivity by Paul G. Mezey,Beverly E. Robertson Pdf

The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.

Quantum Chemistry

Tamás Veszprémi,Miklós Fehér
Quantum Chemistry Book PDF

Author : Tamás Veszprémi,Miklós Fehér
Publisher : Springer Science & Business Media
Page : 381 pages
File Size : 53,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461541899

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Quantum Chemistry by Tamás Veszprémi,Miklós Fehér Pdf

`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

The Role of Rydberg States in Spectroscopy and Photochemistry

C. Sándorfy
The Role of Rydberg States in Spectroscopy and Photochemistry Book PDF

Author : C. Sándorfy
Publisher : Springer Science & Business Media
Page : 512 pages
File Size : 55,7 Mb
Release : 2006-04-11
Category : Science
ISBN : 9780306469381

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The Role of Rydberg States in Spectroscopy and Photochemistry by C. Sándorfy Pdf

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.

Continuum Solvation Models in Chemical Physics

Benedetta Mennucci,Roberto Cammi
Continuum Solvation Models in Chemical Physics Book PDF

Author : Benedetta Mennucci,Roberto Cammi
Publisher : John Wiley & Sons
Page : 636 pages
File Size : 45,6 Mb
Release : 2008-02-28
Category : Science
ISBN : 0470515228

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Continuum Solvation Models in Chemical Physics by Benedetta Mennucci,Roberto Cammi Pdf

This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.

Some Applications of Quantum Mechanics

Mohammad Reza Pahlavani
Some Applications of Quantum Mechanics Book PDF

Author : Mohammad Reza Pahlavani
Publisher : BoD – Books on Demand
Page : 440 pages
File Size : 44,9 Mb
Release : 2012-02-22
Category : Science
ISBN : 9789535100591

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Some Applications of Quantum Mechanics by Mohammad Reza Pahlavani Pdf

Quantum mechanics, shortly after invention, obtained applications in different area of human knowledge. Perhaps, the most attractive feature of quantum mechanics is its applications in such diverse area as, astrophysics, nuclear physics, atomic and molecular spectroscopy, solid state physics and nanotechnology, crystallography, chemistry, biotechnology, information theory, electronic engineering... This book is the result of an international attempt written by invited authors from over the world to response daily growing needs in this area. We do not believe that this book can cover all area of application of quantum mechanics but wish to be a good reference for graduate students and researchers.

A Chemist's Guide to Density Functional Theory

Wolfram Koch,Max C. Holthausen
A Chemist s Guide to Density Functional Theory Book PDF

Author : Wolfram Koch,Max C. Holthausen
Publisher : John Wiley & Sons
Page : 313 pages
File Size : 51,9 Mb
Release : 2015-11-18
Category : Science
ISBN : 9783527802814

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A Chemist's Guide to Density Functional Theory by Wolfram Koch,Max C. Holthausen Pdf

"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 Ragué 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.

Theory and Applications of Computational Chemistry

Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Theory and Applications of Computational Chemistry Book PDF

Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Page : 1336 pages
File Size : 42,5 Mb
Release : 2011-10-13
Category : Science
ISBN : 9780080456249

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Theory and Applications of Computational Chemistry by Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria Pdf

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Enantioselection in Asymmetric Catalysis

Ilya D. Gridnev,Pavel A. Dub
Enantioselection in Asymmetric Catalysis Book PDF

Author : Ilya D. Gridnev,Pavel A. Dub
Publisher : CRC Press
Page : 234 pages
File Size : 44,9 Mb
Release : 2016-11-03
Category : Science
ISBN : 9781498726559

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Enantioselection in Asymmetric Catalysis by Ilya D. Gridnev,Pavel A. Dub Pdf

The field of asymmetric catalysis is currently one of the hottest areas in chemistry. This unique book focuses on the mechanism of enantioselectivity in asymmetric catalysis, rather than asymmetric catalysis from the synthetic view. It describes reliable, experimentally and computationally supported mechanisms, and discusses the danger of so-called "plausible" or "accepted" mechanisms leading to wrong conclusions. It draws parallels to enzymatic catalysis in biochemistry, and examines in detail the physico-chemical aspects of enantioselective catalysis.

Energetic Materials

John R. Sabin
Energetic Materials Book PDF

Author : John R. Sabin
Publisher : Academic Press
Page : 360 pages
File Size : 41,8 Mb
Release : 2014-02-10
Category : Science
ISBN : 9780128004500

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Energetic Materials by John R. Sabin Pdf

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. This volume presents a series of articles concerning current important topics in quantum chemistry. The invited articles are written by the best people in the field

Advances in Quantum Chemistry

John R. Sabin,Erkki J. Brandas
Advances in Quantum Chemistry Book PDF

Author : John R. Sabin,Erkki J. Brandas
Publisher : Elsevier
Page : 340 pages
File Size : 41,5 Mb
Release : 2005-12-20
Category : Science
ISBN : 0080458211

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Advances in Quantum Chemistry by John R. Sabin,Erkki J. Brandas Pdf

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics that include an extended and in depth discussion on the calculation of analytical first derivatives of the energy in a similarity transformed equation of motion couples cluster method.