[PDF] Theoretical Chemistry For Experimental Chemists eBook

Author : Kazuyoshi Tanaka
Publisher : Springer Nature
Page : 201 pages
File Size : 38,34 MB
Release : 2020-08-28
Category : Science
ISBN : 9811571953

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This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae.

Author : Jack Simons
Publisher : Cambridge University Press
Page : 484 pages
File Size : 42,77 MB
Release : 2003-03-20
Category : Science
ISBN : 9780521530477

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Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.

Author : Maria Barysz
Publisher : Springer Science & Business Media
Page : 622 pages
File Size : 45,10 MB
Release : 2010-04-15
Category : Science
ISBN : 1402099754

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“Relativistic Methods for Chemists”, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element’s chemistry. The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation. This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.

Author : Taku Onishi
Publisher : Springer Nature
Page : 547 pages
File Size : 22,19 MB
Release : 2020-02-03
Category : Science
ISBN : 9811500061

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This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.

Author : National Research Council
Publisher : National Academies Press
Page : 143 pages
File Size : 21,21 MB
Release : 1995-03-29
Category : Mathematics
ISBN : 030917662X

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Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.

Author : Zvonimir B. Maksic
Publisher : Springer Science & Business Media
Page : 462 pages
File Size : 18,76 MB
Release : 2013-03-07
Category : Science
ISBN : 3642581838

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The French chemist Marcelin Berthelot put forward a classical and by now an often cited sentence revealing the quintessence of the chemical science: "La Chimie cree son objet". This is certainly true because the largest number of molecular compounds were and are continuously synthesized by chemists themselves. However, modern computational quantum chemistry has reached a state of maturity that one can safely say: "La Chimie Theorique cree son objet" as well. Indeed, modern theoretical chemistry is able today to provide reliable results on elusive systems such as short living species, reactive intermediates and molecules which will perhaps never be synthesized because of one or another type of instability. It is capable of yielding precious information on the nature of the transition states, reaction paths etc. Additionally, computational chemistry gives some details of the electronic and geometric structure of molecules which remain hidden in experimental examinations. Hence, it follows that powerful numerical techniques have substantially enlarged the domain of classical chemistry. On the other hand, interpretive quantum chemistry has provided a conceptual framework which enabled rationalization and understanding of the precise data offered either by experiment or theory. It is modelling which gives a penetrating insight into the chemical phenomena and provides order in raw experimental results which would otherwise represent just a large catalogue of unrelated facts.

Author : Simperler
Publisher : Wiley-Blackwell
Page : 224 pages
File Size : 18,27 MB
Release : 2017-11-10
Category :
ISBN : 9781119357285

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This textbook is based on a workshop called Applied Computational Chemistry for Synthetic Chemists, designed and run by the EPSRC UK National Service for Computational Chemistry Software (NSCCS). The workshop lectures were developed in collaboration with synthetic chemists in order to identify their needs, and these workshop lectures form the backbone of the textbook. Topics covered include: * Conformational analysis * Molecular geometries * Reaction mechanisms and barriers * Energies * Orbitals and bonding * Charge distributions * Solvent effects * NMR spectroscopy * UV/Vis spectroscopy * Modelling larger molecules The book begins by covering molecular geometries, as these are part of the input that a user must explicitly supply to any program. It then goes on to explain some of the details of calculating molecular energies at particular geometries, as these are partly hidden from users of a program once the methods have been specified. Computational Chemistry: An Experimentalist's Guide uses simple but effective language to let an experimentalist join the world of thoughts of a computationalist. The material is introductory, yet many more advanced concepts that are now readily computable (such as Nuclear Magnetic Resonance spectroscopy) are covered, without getting in the way of developing practical experience, coupled with the ability to think through and solve problems that may occur. Thought experiments are provided to support each of the chapters, describing the thought processes a person should go through when performing a calculation or a series of calculations. The book is software agnostic: no specific software packages are required, as all of the calculations can be carried out with different software packages that are widely available. The authors explain the process of modelling molecular science problems as a series of computable steps, explaining their limitations and highlighting potential errors and pitfalls. This book will serve as bridge that will allow an experimental chemist - or any molecular science researcher - to use computational chemistry effectively. The book explains how to think like a computational chemist, i.e. how to translate a problem in the lab into a calculation or series of calculations.

Author : Clifford Dykstra
Publisher : Elsevier
Page : 1336 pages
File Size : 15,74 MB
Release : 2011-10-13
Category : Science
ISBN : 0080456243

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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

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
Page : 287 pages
File Size : 50,60 MB
Release : 2008-12-05
Category : Science
ISBN : 1402069731

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The aim of this highly original book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. This is the first book to feature compounds/classes of compounds of theoretical interest that have been studied theoretically but have defied synthesis. It is hoped that this collection of idiosyncratic molecules will appeal to chemists who find the study of chemical oddities interesting and, on occasion, even rewarding.