Computational Chemistry: Reviews of Current Trends

Computational Chemistry: Reviews of Current Trends, 9789812560971 (9812560971), World Scientific Publishing, 2005

There is no doubt that many of the readers of this book series wonder how the research/computational facilities will look like in the near future. It seems that the efficiency and compactness of the silicon-based computers are almost exhausted, and for significant progress one has to look for alternative solutions. A very promising future for computing is based on molecular computers. Among the molecular elements required for such computers, the developments rely on the existence of nanostorage devices.

A recent Science article (Z. M. Liu, A. A. Yasseri, J. S. Lindsey, and D. F. Bocian; Science, 302, 1543, 2003) reveals silicon-tethered porphyrins that are resistant to heat (up to 400° C) and harsh conditions. Since porphyrins possess well known data storage characteristics, the unique properties of these new derivatives reveal the possibility for their commercial production. It is assumed that porphyrin-based memory chips can be assembled using facilities devoted to the traditional silicon devices, opening the way toward nano components of molecular computers.

The research in this area is extensive. To assist the readers, we have decided to collect more chapters for this book that are devoted to the reviews of current advances in nano science. As a result, this volume includes three chapters related to this important research area.

Vast progress in the area of computational chemistry has been achieved in the last decade. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. The reviews presented in this volume look at the current advances in computational methodologies and applications within the areas of material science and nanotechnology, quantum-chemical methods, as well as bonding in inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and applications in the rapidly changing field of computational chemistry.

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