Developing Computational Labs for Upper Level Physical Chemistry II Course

Project Status

Finishing up

Project Description:

Out of all the upper level chemistry courses, physical chemistry is the only course that provides an in-depth insight into the fundamental principles underpinning the concepts taught in various sub-disciplines of chemistry. Further, physical chemistry provides a connection between microscopic and macroscopic worlds of chemistry through mathematical models and experimental methods to test the validity of those models. Therefore, computational techniques are a perfect vehicle to teach content of physical chemistry course to undergraduate students. Additionally, American Chemical Society recommends computational chemistry to be incorporated into undergraduate chemistry curriculum. At Bridgewater State University (BSU) physical chemistry is a two-semester course referred to as 'physical chemistry I' and 'physical chemistry II'. While the overarching goal is to develop computational experiments (referred to as 'dry-labs'), project proposed here focuses on designing and developing dry labs for 'Physical Chemistry II' course at BSU. The inherently theoretical nature of this course along with its connection to wide range of spectroscopic techniques commonly used by chemists and physicists makes this course a perfect choice for assessing BSU students' reception to the idea of dry labs. It should be noted that there are no computational experiments in the current physical chemistry curriculum (both I and II) at BSU. The proposed project focuses on developing 4 - 6 computational experiments to be introduced (in spring 2018) as either stand-alone dry-lab experiments or accompany currently existing experiments. These dry labs will be developed on Gaussian 09 platform, which is currently installed on C3DDB server at MGHPCC. Finally, I also expect to make these experiments available to other New England instructors teaching physical chemistry II or equivalent course interested in incorporating computational chemistry into their curriculum.

Student Research Computing Facilitator Profile

Either an undergraduate majoring in chemistry or a graduate student with chemistry as a field of study can do the project. Following qualifications are highly desirable: (a) If undergraduate student, has taken physical chemistry courses; (b) knowledge of computational modeling, preferably in chemistry; (c) experience with Gaussian computational software; (d) experience with unix/linux OS.

Project Owner

Saritha Nellutla

Project Institution

Bridgewater State University

Anchor Institution


Project Address

Department of Chemical Sciences, Dana Mohler-Faria Science and Mathematics Building
24 Park Avenue
Bridgewater, MA 02324