Practical Aspects of Computational Chemistry II : An Overview of the Last Two Decades and Current Trends. 1st ed. 2012

種類:

電子ブック

責任表示:

edited by Jerzy Leszczynski, Manoj Shukla

出版情報:

Dordrecht : Springer Netherlands : Imprint: Springer, 2012

著者名:

• Leszczynski, Jerzy.
• Shukla, Manoj.
• SpringerLink (Online service)

ISBN:

9789400709232 [9400709234]    

注記:

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 -- The distribution of internal distances for ionic pairs in solvents of various polarity -- Digraph in Chemistry: All Possible Structures and Temperature-dependent Distribution of Water Cluster -- "Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems" -- "Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems" -- Modelling of Chemical Reactivity of Carbon Nanotubes: A Review -- Advancing Understanding and Design of Functional Materials through Theoretical and Computational Chemical Physics -- New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity and Toxicity -- Progress in Predictions of Environmentally Important Physico-Chemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations -- State-of-the-art calculations of
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 nanostruct

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