Applications of Computational Chemistry and Molecular Simulation for product development in a diversified manufacturing company will be discussed. Example applications will be selected from a range of product development efforts based on technologies areas including polymers, biomaterials, nanomaterials, and self-assembling organic materials. Methodologies employed range from quantum chemistry to semi-emperical molecular orbital theory to large scale molecular dynamics simulations and quantitative structure activity relation development. Applied property prediction including calculation of molecular solubility parameters via molecular dynamics simulations will also be discussed.

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