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Books in Computational chemistry

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Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B

  • 1st Edition
  • Volume 72
  • January 14, 2016
  • John R. Sabin + 1 more
  • English
  • Hardback
    9 7 8 - 0 - 1 2 - 8 0 3 9 8 4 - 7
  • eBook
    9 7 8 - 0 - 1 2 - 8 0 3 9 8 5 - 4
Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B, presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology.

Frontiers in Computational Chemistry: Volume 1

  • 1st Edition
  • November 24, 2015
  • Zaheer Ul-Haq + 1 more
  • English
  • Paperback
    9 7 8 - 1 - 6 0 8 0 5 - 8 6 5 - 5
  • eBook
    9 7 8 - 1 - 6 0 8 0 5 - 8 6 4 - 8
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more.

Frontiers in Computational Chemistry: Volume 2

  • 1st Edition
  • November 24, 2015
  • Zaheer Ul-Haq + 1 more
  • English
  • Paperback
    9 7 8 - 1 - 6 0 8 0 5 - 9 7 9 - 9
  • eBook
    9 7 8 - 1 - 6 0 8 0 5 - 9 7 8 - 2
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more.

Annual Reports in Computational Chemistry

  • 1st Edition
  • Volume 10
  • December 3, 2014
  • Ralph A. Wheeler
  • English
  • Paperback
    9 7 8 - 0 - 4 4 4 - 6 3 3 7 8 - 1
  • eBook
    9 7 8 - 0 - 4 4 4 - 6 3 3 9 7 - 2
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.

Annual Reports in Computational Chemistry

  • 1st Edition
  • Volume 9
  • September 28, 2013
  • Ralph A. Wheeler
  • English
  • Paperback
    9 7 8 - 0 - 4 4 4 - 6 2 6 7 2 - 1
  • eBook
    9 7 8 - 0 - 4 4 4 - 6 2 6 6 8 - 4
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.

Gaussian Basis Sets for Molecular Calculations

  • 1st Edition
  • Volume 16
  • December 2, 2012
  • S. Huzinaga + 5 more
  • English
  • eBook
    9 7 8 - 0 - 4 4 4 - 5 9 6 4 7 - 5
Physical Sciences Data, Volume 16: Gaussian Basis Sets for Molecular Calculations provides information pertinent to the Gaussian basis sets, with emphasis on lithium, radon, and important ions. This book discusses the polarization functions prepared for lithium through radon for further improvement of the basis sets. Organized into three chapters, this volume begins with an overview of the basis set for the most stable negative and positive ions. This text then explores the total atomic energies given by the basis sets. Other chapters consider the distinction between diffuse functions and polarization function. This book presents as well the exponents of polarization function. The final chapter deals with the Gaussian basis sets. This book is a valuable resource for chemists, scientists, and research workers.

A Statistical Manual for Chemists

  • 2nd Edition
  • November 14, 2012
  • Edward Bauer
  • English
  • eBook
    9 7 8 - 0 - 3 2 3 - 1 6 1 9 7 - 8
A Statistical Manual for Chemists, Second Edition presents simple and fast statistical tools for data analysis of working chemists. This edition is organized into nine chapters and begins with an overview of the fundamental principles of the statistical techniques used in experimental data analysis. The subsequent chapters deal with the concept of statistical average, experimental design, and analysis of variance. The discussion then shifts to control charts, with particular emphasis on variable charts that are more useful to chemists and chemical engineers. A chapter focuses on the effect of correlated variables and their analysis using various tools. The concluding chapters deal with the theory and aspects of sampling and control of routine analysis. This edition is of great benefit to working chemists and chemical engineers.

Annual Reports in Computational Chemistry

  • 1st Edition
  • Volume 8
  • October 1, 2012
  • Ralph A. Wheeler
  • English
  • eBook
    9 7 8 - 0 - 4 4 4 - 5 9 4 5 9 - 4
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.

A Handbook of Magnetochemical Formulae

  • 1st Edition
  • February 1, 2012
  • Roman Boča
  • English
  • Hardback
    9 7 8 - 0 - 1 2 - 4 1 6 0 1 4 - 9
  • eBook
    9 7 8 - 0 - 1 2 - 3 9 1 4 4 5 - 3
Magnetochemistry is concerned with the study of magnetic properties in materials. It investigates the relationship between the magnetic properties of chemical compounds and their atomic and molecular structure. This rapidly growing field has a number of applications, and the measuring and interpreting of magnetic properties is often conducted by scientists who are not specialists in the field. Magnetochemistry requires complex mathematics and physics and so can be daunting for those who have not previously studied it in depth. Aimed at providing a single source of information on magnetochemistry, this book offers a comprehensive and contemporary review of the mathematical background and formula for predicting or fitting magnetic data, including a summary of the theory behind magnetochemistry to help understand the necessary calculations. Along with tables listing the key formula, there is also a model of the magnetic functions showing the effect of individual magnetic parameters. The clear structure and comprehensive coverage of all aspects of magnetochemistry will make this an essential book for advanced students and practitioners.

Theory and Applications of Computational Chemistry

  • 1st Edition
  • October 13, 2011
  • Clifford Dykstra + 3 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 5 6 2 4 - 9
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.