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Practical Aspects of Computational Chemistry I

An Overview of the Last Two Decades and Current Trends

Editors: Leszczynski, Jerzy, K. Shukla, Manoj (Eds.)

  • Written to attract newcomers to the field of computational chemistry
  • Free from complicated theoretical chemistry jargon
  • Provides rudimentary concepts required to grasp the basics
  • Aimed at professionals in the physical sciences, biological sciences, and materials science
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eBook $219.00
price for USA (gross)
  • ISBN 978-94-007-0919-5
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $279.00
price for USA
valid through October 16, 2017
  • ISBN 978-94-007-0918-8
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $279.00
price for USA
  • ISBN 978-94-007-9771-0
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this book

Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success.

This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals.

Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Table of contents (21 chapters)

  • Models—Experiment—Computation: A History of Ideas in Structural Chemistry

    Hargittai, Istvan

    Pages 1-31

  • Many-Body Brillouin-Wigner Theories: Development and Prospects

    Hubač, Ivan (et al.)

    Pages 33-68

  • Multireference State–Specific Coupled Cluster Theory with a Complete Active Space Reference

    Ivanov, Vladimir V. (et al.)

    Pages 69-101

  • Relativistic Effects in Chemistry and a Two-Component Theory

    Barysz, Maria

    Pages 103-128

  • On the Electronic, Vibrational and Relativistic Contributions to the Linear and Nonlinear Optical Properties of Molecules

    Avramopoulos, Aggelos (et al.)

    Pages 129-166

Buy this book

eBook $219.00
price for USA (gross)
  • ISBN 978-94-007-0919-5
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $279.00
price for USA
valid through October 16, 2017
  • ISBN 978-94-007-0918-8
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $279.00
price for USA
  • ISBN 978-94-007-9771-0
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Practical Aspects of Computational Chemistry I
Book Subtitle
An Overview of the Last Two Decades and Current Trends
Editors
  • Jerzy Leszczynski
  • Manoj K. Shukla
Copyright
2012
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media B.V.
eBook ISBN
978-94-007-0919-5
DOI
10.1007/978-94-007-0919-5
Hardcover ISBN
978-94-007-0918-8
Softcover ISBN
978-94-007-9771-0
Edition Number
1
Number of Pages
XVI, 680
Topics