Overview
- 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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Table of contents (21 chapters)
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Front Matter
Keywords
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 aswell as to established researchers.
Editors and Affiliations
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. K. Shukla
DOI: https://doi.org/10.1007/978-94-007-0919-5
Publisher: Springer Dordrecht
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer Science+Business Media B.V. 2012
Hardcover ISBN: 978-94-007-0918-8Published: 13 January 2012
Softcover ISBN: 978-94-007-9771-0Published: 24 February 2014
eBook ISBN: 978-94-007-0919-5Published: 02 January 2012
Edition Number: 1
Number of Pages: XVI, 680
Topics: Theoretical and Computational Chemistry, Theoretical, Mathematical and Computational Physics