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Practical Aspects of Computational Chemistry II - An Overview of the Last Two Decades and Current Trends (Paperback, 2012 ed.)
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Practical Aspects of Computational Chemistry II - An Overview of the Last Two Decades and Current Trends (Paperback, 2012 ed.)
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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.
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