E44 EECE 536 Computational Chemistry of Molecular and Nanoscale Systems

This course explores the structure, properties and reactivity of molecular and nanoscale systems in engineering using computational chemistry tools. The science behind density functional theory (DFT) calculations and molecular dynamics (MD) simulations is explained and applied in the context of multiscale modeling. Special emphasis is placed on solid-state materials and aqueous/biological systems found in engineering. Students are encouraged to apply the methods discussed in class to their own research topics. Prerequisites: EECE 203 and 204, or permission of the instructor. (Prior to FL2015, this course was numbered: E33 591.)

Credit 3 units. EN: TU

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