ESSENTIAL COMPUTATIONAL MODELING IN CHEMISTRY

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Essential Computational Modeling In Chemistry

Author : Philippe G. Ciarlet
ISBN : 0444537619
Genre : Science
File Size : 73.85 MB
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Essential Computational Modeling in Chemistry presents key contributions selected from the volume in the Handbook of Numerical Analysis: Computational Modeling in Chemistry Vol. 10(2005). Computational Modeling is an active field of scientific computing at the crossroads between Physics, Chemistry, Applied Mathematics and Computer Science. Sophisticated mathematical models are increasingly complex and extensive computer simulations are on the rise. Numerical Analysis and scientific software have emerged as essential steps for validating mathematical models and simulations based on these models. This guide provides a quick reference of computational methods for use in understanding chemical reactions and how to control them. By demonstrating various computational methods in research, scientists can predict such things as molecular properties. The reference offers a number of techniques and the numerical analysis needed to perform rigorously founded computations. Various viewpoints of methods and applications are available for researchers to chose and experiment with; Numerical analysis and open problems is useful for experimentation; Most commonly used models and techniques for the molecular case is quickly accessible
Category: Science

Essentials Of Computational Chemistry

Author : Christopher J. Cramer
ISBN : 9781118712276
Genre : Science
File Size : 20.55 MB
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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.
Category: Science

Introduction To Computational Chemistry

Author : Frank Jensen
ISBN : 9781118825952
Genre : Science
File Size : 75.11 MB
Format : PDF
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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
Category: Science

Computational Chemistry And Molecular Modeling

Author : K. I. Ramachandran
ISBN : 9783540773023
Genre : Science
File Size : 66.87 MB
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The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Category: Science

Molecular Modeling Basics

Author : Jan H. Jensen
ISBN : 9781420075274
Genre : Science
File Size : 90.4 MB
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Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand not only what molecular modeling programs do, but also the gist of research papers that describe molecular modeling results. Written in a succinct manner using informal language, the book presents concise coverage of key concepts suitable for novices to the field. It begins by examining the potential energy surface (PES), which provides the connection between experimental data and molecular modeling. It explores ways to calculate energy by molecular and quantum mechanics. It describes molecular properties and the condensed phase, and shows how to extract and interpret information from a program output. The author uses hands-on exercises to illustrate concepts and he supplements the text with a blog containing animated tutorials and interactive figures. Drawn from the author’s own lecture notes from a class he taught for many years at the University of Iowa, this volume introduces topics in such a way that beginners can clearly comprehend molecular modeling results. A perfect supplement to a molecular modeling textbook, the book offers students the "hands-on" practice they need to grasp sophisticated concepts. In addition to his blog, the author maintains a website describing his research and one detailing his seminars.
Category: Science

Molecular Modeling And Simulation

Author : Tamar Schlick
ISBN : 9780387224640
Genre : Science
File Size : 28.54 MB
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Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
Category: Science

Theoretical And Computational Models For Organic Chemistry

Author : S.J. Formosinho
ISBN : 9789401135849
Genre : Science
File Size : 83.28 MB
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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.
Category: Science

Mathematical And Computational Modeling

Author : Roderick Melnik
ISBN : 9781118853856
Genre : Mathematics
File Size : 21.29 MB
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Illustrates the application of mathematical and computational modeling in a variety of disciplines With an emphasis on the interdisciplinary nature of mathematical and computational modeling, Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts features chapters written by well-known, international experts in these fields and presents readers with a host of state-of-the-art achievements in the development of mathematical modeling and computational experiment methodology. The book is a valuable guide to the methods, ideas, and tools of applied and computational mathematics as they apply to other disciplines such as the natural and social sciences, engineering, and technology. Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts also features: Rigorous mathematical procedures and applications as the driving force behind mathematical innovation and discovery Numerous examples from a wide range of disciplines to emphasize the multidisciplinary application and universality of applied mathematics and mathematical modeling Original results on both fundamental theoretical and applied developments in diverse areas of human knowledge Discussions that promote interdisciplinary interactions between mathematicians, scientists, and engineers Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts is an ideal resource for professionals in various areas of mathematical and statistical sciences, modeling and simulation, physics, computer science, engineering, biology and chemistry, industrial, and computational engineering. The book also serves as an excellent textbook for graduate courses in mathematical modeling, applied mathematics, numerical methods, operations research, and optimization.
Category: Mathematics

Computational Chemistry

Author : Errol G. Lewars
ISBN : 9783319309163
Genre : Science
File Size : 43.43 MB
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This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book. div“/div>
Category: Science