Hill J.-R., Subramanian L., Maiti A. Molecular Modeling Techniques in Material Sciences

Taylor & Francis Group, LLC, 2005. — 321 p. — ISBN: 0824724194Molecular modeling is a method which combines computational chemistry techniques with graphics visualization for simulating and predicting the three-dimensional structures,chemical processes, and physiochemicalpro perties of molecules and solids. One of the strengths of molecular modeling is to be able to predict properties before experiments are performed. Another strength is the ability to generate data from which one may gain insight, and thereby rationalize the behavior of a large class of molecules. These strengths are being used extensively by major pharmaceutical companies for screening drug candidates, thus reducing the cost of experimental research. However, chemical and materials based companies use molecular modeling to a much lesser extent because of lack of knowledge.Scope of Materials Modeling
Metal Oxides
Microporous Materials
Glass
Semiconductors and Superconductors
Nanomaterials
Theoretical Background