Computational Methods In Chemistry
DOWNLOAD
Download Computational Methods In Chemistry PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Computational Methods In Chemistry book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Computational Methods In Chemistry
DOWNLOAD
Author : Joachim Bargon
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
Computational Methods In Chemistry written by Joachim Bargon and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Science categories.
The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the experimentalists in their search for the unknown. The particular example highlighted by Richards was the suc cessful prediction and subsequent identification of the relative energies, transition probabilities and geometries of the lowest triplet states of acetylene. The theoretical predictions were based chiefly upon the work of three groups: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively correct predictions; Demoulin [Chern. Phys. 11, 329 (1975)] had calculated the potential energy curves for the two lowest triplet states (3 and 3 ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had determined the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of these two sta~es. Inua 2 2 guided search, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.
Computational Chemistry Methods
DOWNLOAD
Author : Ponnadurai Ramasami
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2020-08-10
Computational Chemistry Methods written by Ponnadurai Ramasami and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-08-10 with Science categories.
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.
Computational Chemistry Methodology In Structural Biology And Materials Sciences
DOWNLOAD
Author : Tanmoy Chakraborty
language : en
Publisher: CRC Press
Release Date : 2017-10-03
Computational Chemistry Methodology In Structural Biology And Materials Sciences written by Tanmoy Chakraborty and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-03 with Science categories.
Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.
Multiscale Computational Methods In Chemistry And Physics
DOWNLOAD
Author : Achi Brandt
language : en
Publisher:
Release Date : 2001
Multiscale Computational Methods In Chemistry And Physics written by Achi Brandt and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Chemistry categories.
This book brings together interdisciplinary contributions ranging from applied mathematics, theoretical physics, quantum chemistry and molecular biology, all addressing various facets of the problem to connect the many different scales that one has to deal with in the computer simulation of many systems of interest in chemistry (e.g. polymeric materials, biological molecules, clusters, surface and interface structure). Particular emphasis is on the "multigrid technique" and its applications, ranging from electronic structure calculations to the statistical mechanics of polymers.
Linear Scaling Techniques In Computational Chemistry And Physics
DOWNLOAD
Author : Robert Zaleśny
language : en
Publisher: Springer Science & Business Media
Release Date : 2011-03-21
Linear Scaling Techniques In Computational Chemistry And Physics written by Robert Zaleśny and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-03-21 with Science categories.
"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.
Computational Methods For Large Systems
DOWNLOAD
Author : Jeffrey R. Reimers
language : en
Publisher: John Wiley & Sons
Release Date : 2011-08-24
Computational Methods For Large Systems written by Jeffrey R. Reimers and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-24 with Science categories.
While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.
Mathematical Challenges From Theoretical Computational Chemistry
DOWNLOAD
Author : Committee on Mathematical Challenges from Computational Chemistry
language : en
Publisher: National Academies Press
Release Date : 1995-04-12
Mathematical Challenges From Theoretical Computational Chemistry written by Committee on Mathematical Challenges from Computational Chemistry and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-04-12 with Mathematics categories.
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.
Nanoscience And Advancing Computational Methods In Chemistry Research Progress
DOWNLOAD
Author : Castro, Eduardo A.
language : en
Publisher: IGI Global
Release Date : 2012-05-31
Nanoscience And Advancing Computational Methods In Chemistry Research Progress written by Castro, Eduardo A. and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-05-31 with Technology & Engineering categories.
The budding field of nanotechnology offers enormous potential for advances in medical science, engineering, transportation, computers, and many other industries. As this growing field solidifies, these technological advances may soon become a reality. Nanoscience and Advancing Computational Methods in Chemistry: Research Progress provides innovative chapters covering the growth of educational, scientific, and industrial research activities among chemical engineers and provides a medium for mutual communication between international academia and the industry. This book publishes significant research reporting new methodologies and important applications in the fields of chemical informatics and discusses latest coverage of chemical databases and the development of new experimental methods.
Computational Methods In Chemical Engineering With Maple
DOWNLOAD
Author : Ralph E. White
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-02-06
Computational Methods In Chemical Engineering With Maple written by Ralph E. White and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-02-06 with Science categories.
This book presents Maple solutions to a wide range of problems relevant to chemical engineers and others. Many of these solutions use Maple’s symbolic capability to help bridge the gap between analytical and numerical solutions. The readers are strongly encouraged to refer to the references included in the book for a better understanding of the physics involved, and for the mathematical analysis. This book was written for a senior undergraduate or a first year graduate student course in chemical engineering. Most of the examples in this book were done in Maple 10. However, the codes should run in the most recent version of Maple. We strongly encourage the readers to use the classic worksheet (*. mws) option in Maple as we believe it is more user-friendly and robust. In chapter one you will find an introduction to Maple which includes simple basics as a convenience for the reader such as plotting, solving linear and nonlinear equations, Laplace transformations, matrix operations, ‘do loop,’ and ‘while loop. ’ Chapter two presents linear ordinary differential equations in section 1 to include homogeneous and nonhomogeneous ODEs, solving systems of ODEs using the matrix exponential and Laplace transform method. In section two of chapter two, nonlinear ordinary differential equations are presented and include simultaneous series reactions, solving nonlinear ODEs with Maple’s ‘dsolve’ command, stop conditions, differential algebraic equations, and steady state solutions. Chapter three addresses boundary value problems.
Computational Methods In Physics Chemistry And Biology
DOWNLOAD
Author : Paul Harrison
language : en
Publisher: John Wiley & Sons
Release Date : 2001-11-28
Computational Methods In Physics Chemistry And Biology written by Paul Harrison and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-11-28 with Science categories.
Eine gut verständliche Einführung in moderne naturwissenschaftliche Rechenmethoden! Nur geringe physikalische Vorkenntnisse voraussetzend, vermittelt der Autor Grundlagen und komplexere Ansätze anhand vieler Beispiele und ausgesprochen praxisnaher Übungsaufgaben. Besprochen werden alle Rechenmethoden, die im Grundstudium erlernt werden sollen, hinsichtlich ihrer Leistungsfähigkeit und ihrer Anwendungsgebiete.