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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Ab Initio Calculations - Methods and Applications (Hardcover)
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Ab Initio Calculations - Methods and Applications (Hardcover)
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The book entitled Ab initio Calculations: Methods and Applications
provides an overview of the most used ab initio quantum methods and
their applications in different fields. Ab initio calculations
offer results and details that are not obtainable from experimental
data and a degree of assurance which is not accessible with the
empirical methods. The methods Hartree-Fock, Moller-Plesset
Perturbation theory and Coupled Cluster theory are discussed. Both
their accuracy and computational performance are summarized in the
first part of the book. The rest of the book is emphasizing on the
significant advances in the implementation of the ab initio methods
in the last years. Biological applications of the ab initio
methods, subject to part 2 of the book, are mainly focused on the
modelling of enzymatic catalysis and active-site chemistry. Here
are also shown interesting investigations of other phenomena, such
as tautomerism, occurring in nucleic acid bases and important for
the stability of DNA, considering that tautomerism partially
explains the structure of nucleic acids and their mutations.
Another interesting phenomenon as molecular photostability
happening in nitrogen containing heterocycles, DNA bases and base
pairs is briefly described. In the last years, materials-science
applications are fast developed and currently involve examination
of highly complex structures. Both bulk and surface properties can
be calculated for solids as the results are in excellent agreement
with experimental data. Here a special attention is given to the
investigation of materials with optical properties and of
nanocrystals for potential use as electronic devices. The interest
to the application of the ab initio methods to nanotechnology is
quite recent and corresponds to the increasing applicability of
these materials in various types of devices. The systems that have
been considered in this book are carbon nanostructures as graphene,
buckyballs and nanotubes. In particular, the special effect of the
quantum-restricted size and structural modification on both
chemical and electrical properties are investigated. The continuous
theoretical developments and the decrease in the cost/performance
of computing guarantee the fast progress of the ab initio
calculations in the next years, advancing toward the goal of
achieving a complete agreement with the experiments.
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