"Practical Aspects of Computational Chemistry I: An Overview of
the Last Two Decades and Current Trends" gathers the advances made
within the last 20 years by well-known experts in the area of
theoretical and computational chemistry and physics. The title
itself reflects the celebration of the twentieth anniversary of the
Conference on Current Trends in Computational Chemistry (CCTCC) to
which all authors have participated and contributed to its
success.
This volume poses (and answers) important questions of interest
to the computational chemistry community and beyond. What is the
historical background of the Structural Chemistry ? Is there any
way to avoid the problem of intruder state in the multi-reference
formulation? What is the recent progress on multi-reference coupled
cluster theory? Starting with a historical account of structural
chemistry, the book focuses on the recent advances made in
promising theories such as many body Brillouin-Wigner theory,
multireference state-specific coupled cluster theory, relativistic
effect in chemistry, linear and nonlinear optical properties of
molecules, solution to Kohn-Sham problem, electronic structure of
solid state materials, development of model core potential, quantum
Monte Carlo method, nano and molecular electronics, dynamics of
photodimerization and excited states, intermolecular interactions,
hydrogen bonding and non-hydrogen bonding interactions,
conformational flexibility, metal cations in zeolite catalyst and
interaction of nucleic acid bases with minerals.
"Practical Aspects of Computational Chemistry I: 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 problem of chemical and physical
importance. This book will provide valuable information to
undergraduate, graduate, and PhD students as well as to established
researchers."
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