NCSI: Computational Studies on Physical and Chemical Properties with Super Computers

Status	Completed
Mentor Name	Yigui Wang
Mentor's XSEDE Affiliation	Research Allocation and Campus Champion
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Computational Studies on Physical and Chemical Properties with Super Computers
Summary	Student will work on our XSEDE project about computational studies on the origin of optical rotation (1) understand the pH dependence for the optical rotation of Vitamin C (2) understand the role of helical arrangement in the optical rotation using H2-helical chains;
Job Description	(1) run Gaussian calculations to obtain optical rotation for different conformers of Vitamin C and similar molecules, and several H2-helical chains (2) run Gaussian calculations to obtain excited states for the selected conformers (3) analyze the optical rotation with sum-over-state method
Computational Resources	XSEDE Expanse for Gaussian calculations and MATLAB applications
Contribution to Community	Undergraduate students participate in the comprehensive research; the XSEDE resources make the broad collaboration possible; train STEM students in the community.
Position Type	Apprentice
Training Plan	(1) use the Gaussview at University of Connecticut to prepare input files (2) Run calculations with XSEDE Expanse resources (3) Do data analysis with MATLAB program on expanse (4) write necessary programs on local computation resources. We have developed basic code for Sum-over-states method
Student Prerequisites/Conditions/Qualifications	Lisa Liang is the EMPOWER project student of 2021 fall semester. She also participated in our research before she came to college.
Duration	Semester
Start Date	01/24/2022
End Date	05/24/2022