Atomistic level calculations permit the visualization of complex systems, providing insights about structure and dynamics that can be difficult to probe experimentally. The modular nature of many computational endeavors makes their use ideal for undergraduate research, where students have important constraints on their schedules and availability. In this presentation, the use in undergraduate research of software packages such as Spartan or Gaussian 09 will be described. Selected results will be presented from the projects of students using these methods in the modeling of environmental problems like hydraulic fracturing,  the adsorption of herbicides to soils, and the interaction of amino acids with clays for bone biomaterials. These projects were carried out by a diverse student population, ranging from chemical engineering majors who transfer after their first two years of college, to science majors who stay on-site for four years. The advantages and disadvantages of the approaches used here will be discussed.

Atomistic-level computational packages for visualization and calculation in undergraduate research

246th National Meeting (2013)

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