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| Author | : Jean-Marie André |
| Publisher | : Presses universitaires de Namur |
| Total Pages | : 262 |
| Release | : 1997 |
| Genre | : Science |
| ISBN | : 9782870372494 |
Pris ensemble, les deux volumes offrent une introduction théorique et pratique à la chimie quantique statistique. Ce livre s'adresse à un public spécialisé : étudiants de licence, doctorants, chercheurs...
| Author | : Clifford Dykstra |
| Publisher | : Elsevier |
| Total Pages | : 1336 |
| Release | : 2011-10-13 |
| Genre | : Science |
| ISBN | : 0080456243 |
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 | : National Research Council |
| Publisher | : National Academies Press |
| Total Pages | : 143 |
| Release | : 1995-03-29 |
| Genre | : Mathematics |
| ISBN | : 030917662X |
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 | : J. Leszczynski |
| Publisher | : Elsevier |
| Total Pages | : 663 |
| Release | : 1999-06-10 |
| Genre | : Science |
| ISBN | : 008052964X |
This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists.The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structure and function, the understanding at a molecular level of the role of solvents in biological phenomena, the calculation of the properties of molecular associations in aqueous solutions, computationally assisted drug design, the prediction of protein structure, and protein - DNA recognition, to mention just a few examples. This volume comprises a balanced blend of contributions covering such topics. They reveal the details of computational approaches designed for biomoleucles and provide extensive illustrations of current applications of modern techniques.A broad group of readers ranging from beginning graduate students to molecular biology professions should be able to find useful contributions in this selection of reviews.
| Author | : Iwona Gulaczyk |
| Publisher | : Walter de Gruyter GmbH & Co KG |
| Total Pages | : 270 |
| Release | : 2021-06-08 |
| Genre | : Technology & Engineering |
| ISBN | : 3110678217 |
This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.
| Author | : Frank Jensen |
| Publisher | : John Wiley & Sons |
| Total Pages | : 1056 |
| Release | : 2016-12-14 |
| Genre | : Science |
| ISBN | : 1118825950 |
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
| Author | : Christopher J. Cramer |
| Publisher | : John Wiley & Sons |
| Total Pages | : 624 |
| Release | : 2013-04-29 |
| Genre | : Science |
| ISBN | : 1118712277 |
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
| Author | : Frank Weinhold |
| Publisher | : John Wiley & Sons |
| Total Pages | : 342 |
| Release | : 2012-06-15 |
| Genre | : Science |
| ISBN | : 1118229193 |
This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.
| Author | : Errol G. Lewars |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 474 |
| Release | : 2007-05-08 |
| Genre | : Science |
| ISBN | : 0306483912 |
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
