The idea of theoretically predicting the useful properties of
various materials using multiscale simulations has become popular
in recent years. Of special interest are nanostructured, organic
functional materials, which have a hierarchical structure and are
considered materials of the future because of their flexibility and
versatility. Their functional properties are inherited from the
molecule that lies at the heart of the hierarchical structure. On
the other hand, the properties of this functional molecule, in
particular its absorption and emission spectra, strongly depend on
its interactions with its molecular environment. Therefore, the
multiscale simulations used to predict the properties of organic
functional materials should be atomistic, that is, they should be
based on classical and/or quantum methods that explicitly take into
account the molecular structure and intermolecular interactions at
the atomic level. This book, written by well-known specialists in
theoretical chemistry, focuses on the basics of classical
mechanics, quantum chemistry methods used for molecular disordered
materials, classical methods of molecular simulations of disordered
materials, vibronic interactions, and applications (presented as
multiscale strategies for atomistic simulations of photonic
materials). It has been edited by Professor Mikhail Alfimov, a
renowned Russian scientist, a full member of the Russian Academy of
Sciences, Russia, and the founder, first director, and now research
supervisor of the Photochemistry Center of the Russian Academy of
Science, Russia. Professor Alfimov's main research interests are in
the field of photochemistry and photophysics of molecular and
supramolecular systems. The book is a great reference for advanced
undergraduate- and graduate-level students of nanotechnology and
molecular science and researchers in nano- and molecular science,
nanotechnology, chemistry, and physical chemistry, especially those
with an interest in functional materials.
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