Practical Aspects of Computational Chemistry II

An Overview of the Last Two Decades and Current Trends

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

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  • 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 166,59 €
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Hardcover 228,79 €
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Softcover 213,81 €
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  • ISBN 978-94-007-9939-4
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About this book

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

Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage.
Practical Aspects of Computational Chemistry II: 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 problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Practical Aspects of Computational Chemistry II: 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 problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Table of contents (14 chapters)

Table of contents (14 chapters)
  • On Two Recent Developments in the Description of Molecular Properties in Solution by Using the Polarizable Continuum Model (PCM): The Coupled-Cluster Theory and the Molecules at Extreme Pressures

    Pages 1-17

    Cammi, R.

  • The Distribution of Internal Distances for Ionic Pairs in Solvents of Various Polarity

    Pages 19-48

    Basilevsky, M. V. (et al.)

  • Digraphs in Chemistry: All Possible Structures and Temperature-Dependent Distribution of Water Clusters

    Pages 49-68

    Aida, Misako (et al.)

  • Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems

    Pages 69-101

    Okumura, Hisashi (et al.)

  • Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations

    Pages 103-172

    Irle, Stephan (et al.)

Buy this book

eBook 166,59 €
price for Spain (gross)
  • ISBN 978-94-007-0923-2
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover 228,79 €
price for Spain (gross)
  • ISBN 978-94-007-0922-5
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
Softcover 213,81 €
price for Spain (gross)
  • ISBN 978-94-007-9939-4
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
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Bibliographic Information

Bibliographic Information
Book Title
Practical Aspects of Computational Chemistry II
Book Subtitle
An Overview of the Last Two Decades and Current Trends
Editors
  • Jerzy Leszczynski
  • Manoj K. K. Shukla
Copyright
2012
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media Dordrecht
eBook ISBN
978-94-007-0923-2
DOI
10.1007/978-94-007-0923-2
Hardcover ISBN
978-94-007-0922-5
Softcover ISBN
978-94-007-9939-4
Edition Number
1
Number of Pages
XII, 544
Topics