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Books in Computational chemistry

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31-40 of 50 results in All results

Nanomaterials: Design and Simulation

  • 1st Edition
  • Volume 18
  • November 2, 2006
  • Perla Balbuena + 1 more
  • English
  • Hardback
    9 7 8 - 0 - 4 4 4 - 5 2 8 2 6 - 1
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 6 6 8 3 - 5
Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and continuum methods. Also included is an overview of how the development of these computational tools has enabled the possibility of exploring nanoscopic details and using such information for the prediction of physical and chemical properties that are not always possible to be obtained experimentally.

Annual Reports in Computational Chemistry

  • 1st Edition
  • Volume 2
  • October 10, 2006
  • David Spellmeyer
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 6 5 4 2 - 5
Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.

Advances in Quantum Chemistry

  • 1st Edition
  • Volume 50
  • December 16, 2005
  • Hans Jørgen Aagaard Jensen + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 6 1 7 1 - 7
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate molecular properties including response properties. Linear and non-linear response methods have been developed and implemented for most of the approximate wave functions used in quantum chemistry, giving a range of computational methods of varying cost and accuracy. Thus it is presently possible to calculate for example excitation energies, linear and nonlinear optical properties, one- and multi-photon transition rates, and magnetically induced transition moments for a wide range of molecules and target accuracies. These calculations aid in the interpretation of a wide range of spectroscopy including electron spin resonance, nuclear magnetic resonance and magnetic circular dichroism and general laser spectroscopy.

Computational Quantum Chemistry II - The Group Theory Calculator

  • 1st Edition
  • December 16, 2005
  • Charles M. Quinn + 2 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 5 5 2 0 - 4
Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the 'Spherical Shell' method, can be applied to solve a variety of problems that benefit from a group theory analysis. To complement the theory, the book is supplied with a CD-ROM (Windows â„¢ application), on which interactive files, based on EXCEL spreadsheet technology controlled by Visual Basic code, can be used to perform straightforwardly group-theory analyses for direct application to the simplification of physical problems in Chemistry, Physics and even Engineering Science.The Group Theory Calculator Web page is located at http://www.chemistry.nuim.ie/gt_calculator.htm. The primary purpose of this Web page is to identify and resolve any problems encountered while using the MS EXCEL files on the CD-ROM (included with the book). The Web page is maintained by Charles M. Quinn and allows readers to gain updates and news relating to this publication.

Computational Photochemistry

  • 1st Edition
  • Volume 16
  • October 20, 2005
  • Massimo Olivucci
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 5 5 1 9 - 8
Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contributing to establishing a branch of computational chemistry that deals with the properties and reactivity of photoexcited molecules, the book also provides insight into the conceptual and methodological research lines in computational photochemistry. Packed with examples of applications of modelling of basic photochemical reactions and the computer-aided development of novel materials in the field of photodegradation (paints), photoprotection (sunscreens), color regulation (photochromic devices) and fluorescent probes, this book is particularly useful to anyone interested in the effect of light on molecules and materials.

Annual Reports in Computational Chemistry

  • 1st Edition
  • Volume 1
  • March 21, 2005
  • David Spellmeyer
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 6 0 3 0 - 7
Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.

Combinatorial Chemistry, Part B

  • 1st Edition
  • Volume 369
  • January 26, 2004
  • Guillermo Morales + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 9 7 1 0 - 5
Combinatorial Chemistry encompasses both the design of compounds for specific pharmacological use and the screening of molecules in high throughput automated tests to find active agents with specific functions.

Valence Bond Theory

  • 1st Edition
  • Volume 10
  • June 5, 2002
  • David Cooper
  • English
  • Hardback
    9 7 8 - 0 - 4 4 4 - 5 0 8 8 9 - 8
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 4 3 4 9 - 9
Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of TopicThe last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field.Why This TitleValence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.

Topology in Chemistry

  • 1st Edition
  • April 1, 2002
  • D H Rouvray + 1 more
  • English
  • eBook
    9 7 8 - 0 - 8 5 7 0 9 - 9 6 1 - 7
This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus is on the role played by topological indices in the description and characterisation of molecular species. The Wiener index along with a variety of other major topological indices, are discussed with particular reference to the powerful and much used connectivity indices. In this book an international team of leading experts review their respective fields and present their findings.The considerable benefits offered by topological indices in the investigation of chemical problems in science, medicine, and industry are highlighted. The volume records proceedings of the Harry Wiener Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001, and serves as a fitting tribute to the chemical contributions of the late Harry Wiener.

Computational Quantum Chemistry

  • 1st Edition
  • February 28, 2002
  • Charles M. Quinn
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 8 8 5 3 - 0
Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations.This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.