Kutateladze A.G. (ed.) Computational Methods in Photochemistry

Dronskowski R. Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others

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размер 5.64 МБ
добавлен 01 января 2012 г.

Wiley-VCH; 2007. - 294 pages This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a...

Faulon J.L., Bender A. Handbook of Chemoinformatics Algorithms

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размер 3 МБ
добавлен 28 марта 2011 г.

Jean-Loup Faulon, Andreas Bender. Handbook of Chemoinformatics Algorithms. Chapman and Hall/CRC, 2010. - 434 p. - ISBN: 1420082922 (Chapman & Hall/CRC Mathematical & Computational Biology) Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an o...

Ferguson D.M., Siepmann J.I., Truhlar D.G. Monte Carlo Methods in Chemical Physics

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размер 28.25 МБ
добавлен 12 сентября 2011 г.

Wilеy-Intеrscience, 1999, 555 pages Monte Carlo methods have become a widely used computational approach to many-dimensional problems in chemical physics. They provide techniques for quantum mechanical, classical mechanical, and statistical mechanical simulations of molecular processes and thermo-dynamics in chemistry, physics, and biology. No single previous volume has brought together the latest trends in Monte Carlo simulations. In sixteen d...

Foresman J.B., Frisch ?. Exploring chemistry with electronic structure methods

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размер 9.75 МБ
добавлен 23 января 2011 г.

2nd ed. - Gaussian, Inc. Pittsburgh, PA, 1996. – 304 p. This book serves as an introduction to the capabilities of and procedures for this variety of computational chemistry. It is designed to teach you how to use electronic structure modeling to investigate the chemical phenomena of interest to you. This work was developed using the Gaussian series of computational chemistry programs for all of its specific examples and exercises (specifically...

Jensen F. Introduction to Computational Chemistry

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размер 9.84 МБ
добавлен 01 октября 2010 г.

2nd ed. , 2007. - 620 p. Introduction to Computational Chemistry Frank Jensen Odense University, Denmark Computational chemistry is a rapidly emerging and developing area, combining theoretical models with computers to investigate a variety of chemical phenomena. Increasingly applied throughout chemistry, computational methods are becoming an integral part of modern chemical research. Introduction to Computational Chemistry provides a comprehensi...

Leimkuhler B., Chipot Ch., Elber R., Laaksonen A., Mark A., Schlick T., Sch?tte Ch., Skeel R. (Eds.) New Algorithms for Macromolecular Simulation

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размер 4.23 МБ
добавлен 31 января 2012 г.

Springer, 2006, Pages: 367, ISBN: 3540255427 Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding metho...

Saunders N., Miodownik A.P. Calphad (Calculation of Phase Diagrams): A Comprehensive Guide. Volume 1

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размер 18.72 МБ
добавлен 07 июля 2011 г.

Реrgаmоn, 1998/2005. 497 p. ISBN:0080421296; 9780080528434; 978008042129 This monograph acts as a benchmark to current achievements in the field of Computer Coupling of Phase Diagrams and Thermochemistry, often called CALPHAD which is an acronym for Computer CALculation of PHAse Diagrams. It also acts as a guide to both the basic background of the subject area and the cutting edge of the topic, combining comprehensive discussions of the underly...

Saunders N., Miodownik A.P. Calphad (Calculation of Phase Diagrams): A Comprehensive Guide. Volume 1

формат djvu
размер 10.96 МБ
добавлен 07 июля 2011 г.

Реrgаmоn, 1998/2005. 497 p. ISBN:0080421296; 9780080528434; 978008042129 This monograph acts as a benchmark to current achievements in the field of Computer Coupling of Phase Diagrams and Thermochemistry, often called CALPHAD which is an acronym for Computer CALculation of PHAse Diagrams. It also acts as a guide to both the basic background of the subject area and the cutting edge of the topic, combining comprehensive discussions of the underly...

Stewart Warren E., Caracotsios Michael. Computer-Aided Modeling of Reactive Systems

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размер 12.76 МБ
добавлен 31 декабря 2011 г.

Wiley-AIChE, 2008. - 268 pages Learn to apply modeling and parameter estimation tools and strategies to chemicalprocesses using your personal computer This book introduces readers to powerful parameter estimation and computational methods for modeling complex chemical reactions and reaction processes. It presents useful mathematical models, numerical methods for solving them, and statistical methods for testing and discriminating candidate mod...

Young D. Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

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размер 4.03 МБ
добавлен 22 апреля 2011 г.

John Wiley & Sons, Inc. , 2001, 408 p. A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. P...