Challenges and Advances in Computational Chemistry and Physics

Kinetics and Dynamics

From Nano- to Bio-Scale

Editors: Paneth, Piotr, Dybala-Defratyka, Agnieszka (Eds.)

  • Provides a thorough computational approach to the reactivity of chemical and biochemical systems
  • Discusses recent advances in linear scaling algorithms and their impact on the study of kinetics
  • Describes a broad spectrum of systems and applications rather than being solely focussed on methodology
  • Features interplay between experiment and theory
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eBook $409.00
price for USA (gross)
  • ISBN 978-90-481-3034-4
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  • Included format: EPUB, PDF
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  • Immediate eBook download after purchase
Hardcover $519.00
price for USA
  • ISBN 978-90-481-3033-7
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $519.00
price for USA
  • ISBN 978-94-007-3295-7
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this book

Computational chemistry is a rapidly developing discipline. This is due to the development of faster algorithms and the increasing power of computers. This book explores the novel applications of these computational tools by focusing on studies which feature chemical and biochemical reactions at various scales and environments. Kinetics and Dynamics: from Nano- to Bio-Scale presents numerous examples which range from simple reactions in the gas phase to polymerization to complex biochemical systems. The reader is shown how the complexity of these systems necessitates the use of different theoretical approaches and methodologies hence broadening our understanding of these fundamental phenomena.

Kinetics and Dynamics: from Nano- to Bio- Scale consists of a collection of chapters written by experts in the field. Their contributions have been selected to illustrate a variety of systems and techniques. Whilst it is impossible to be exhaustive on this subject within a single volume, an attempt has been made to describe different systems of interest in the life sciences.

This book provides contemporary and comprehensive reference material. It is useful for graduate students as well as independent scientists either entering the field of computational chemistry for the first time or those who are aiming to augment their expertise.

About the authors

P. Paneth is Professor of Physical and Theoretical Chemistry at the Technical University of Lodz.

A. Dybala-Defratyka is Assistant Professor at the Technical University of Lodz.

Table of contents (19 chapters)

  • Ca2+ Reactivity in the Gas Phase. Bonding, Catalytic Effects and Coulomb Explosions

    Corral, Inés (et al.)

    Pages 1-33

  • From the Gas Phase to a Lipid Membrane Environment: DFT and MD Simulations of Structure and Dynamics of Hydrogen-Bonded Solvates of Bifunctional Heteroazaaromatic Compounds

    Kyrychenko, Alexander (et al.)

    Pages 35-75

  • Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond

    Eckert-Maksić, Mirjana (et al.)

    Pages 77-106

  • Design of Catalysts for Asymmetric Organic Reactions Through Density Functional Calculations

    Shinisha, C. B. (et al.)

    Pages 107-136

  • Reactive Processes with Molecular Simulations

    Mishra, Sabyashachi (et al.)

    Pages 137-155

Buy this book

eBook $409.00
price for USA (gross)
  • ISBN 978-90-481-3034-4
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $519.00
price for USA
  • ISBN 978-90-481-3033-7
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $519.00
price for USA
  • ISBN 978-94-007-3295-7
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Kinetics and Dynamics
Book Subtitle
From Nano- to Bio-Scale
Editors
  • Piotr Paneth
  • Agnieszka Dybala-Defratyka
Series Title
Challenges and Advances in Computational Chemistry and Physics
Series Volume
12
Copyright
2010
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media B.V.
eBook ISBN
978-90-481-3034-4
DOI
10.1007/978-90-481-3034-4
Hardcover ISBN
978-90-481-3033-7
Softcover ISBN
978-94-007-3295-7
Series ISSN
2542-4491
Edition Number
1
Number of Pages
XVIII, 530
Topics