"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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