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Books in Computational chemistry

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Annual Reports in Computational Chemistry

  • 1st Edition
  • Volume 7
  • October 10, 2011
  • Ralph A. Wheeler
  • English
  • Paperback
    9 7 8 - 0 - 4 4 4 - 5 3 8 3 5 - 2
  • eBook
    9 7 8 - 0 - 4 4 4 - 5 4 3 0 2 - 8
Annual Reports in Computational Chemistry provides 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. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

Essential Computational Modeling in Chemistry

  • 1st Edition
  • November 18, 2010
  • Philippe G. Ciarlet
  • English
  • Paperback
    9 7 8 - 0 - 4 4 4 - 5 3 7 5 4 - 6
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.

Annual Reports in Computational Chemistry

  • 1st Edition
  • Volume 6
  • August 23, 2010
  • Ralph A. Wheeler + 1 more
  • English
  • eBook
    9 7 8 - 0 - 4 4 4 - 5 3 5 5 3 - 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.

Annual Reports in Computational Chemistry

  • 1st Edition
  • Volume 5
  • September 3, 2009
  • Ralph A. Wheeler + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 8 8 8 6 7 - 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.

Annual Reports in Computational Chemistry

  • 1st Edition
  • Volume 4
  • October 30, 2008
  • Ralph A. Wheeler + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 9 3 2 7 8 - 1
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 Chemical Engineering

  • 1st Edition
  • Volume 34
  • September 22, 2008
  • Guy B. Marin + 2 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 9 2 2 9 2 - 8
The cross-fertilization of physico-chemical and mathematical ideas has a long historical tradition. This volume of Advances in Chemical Engineering is almost completely dedicated to a conference on “Mathematics in Chemical Kinetics and Engineering” (MaCKiE-2007), which was held in Houston in February 2007, bringing together about 40 mathematicians, chemists, and chemical engineers from 10 countries to discuss the application and development of mathematical tools in their respective fields.

Annual Reports in Computational Chemistry

  • 1st Edition
  • Volume 3
  • October 1, 2007
  • David Spellmeyer + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 5 2 7 7 - 4
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.In Volume 3, topics covered include Simulation Methodologies (Carlos Simmerling), Biological and Biophysical Applications (Heather Carlson), Chemical Education (Theresa Zielinski), Materials and Polymers (Jeffry Madura), Quantum Chemistry (T. Daniel Crawford), and Emerging Technologies (Wendy Cornell). With this volume we extend the practice of cumulative indexing of both the current and past editions in order to provide easy identification of past reports.

Electronic, Atomic and Molecular Calculations

  • 1st Edition
  • July 3, 2007
  • Milan Trsic + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 4 7 0 8 - 4
The Generator Coordinate Method (GCM) is a mathematical tool for the understanding of stable atomic nuclei. Electronic, Atomic and Molecular Calculations is designed to assist scientists applying GCM in the analysis of the electronic structure of atoms and molecules. There have been numerous publications covering nuclear physics and electronic structure of atoms and molecules, but this book is unique in the sense that it specifically addresses the application of GCM for such purposes. Using this book, researchers will be able to understand and calculate the electronic structure in a novel manner.

Advances in Quantum Chemistry

  • 1st Edition
  • Volume 52
  • December 11, 2006
  • John R. Sabin
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 6 7 4 0 - 5
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.

Elementary Methods of Molecular Quantum Mechanics

  • 1st Edition
  • November 17, 2006
  • Valerio Magnasco
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 6 6 8 0 - 4
Elementary Methods of Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations.This book aims to bridge the gap between the classic Coulson’s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny’s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter.