COSAM News Articles 2023 December COSAM Classroom Spotlight – Computational chemistry class offers students an elevated experience to use a high-performance supercomputer, present at a mini-symposium and provide peer reviews

COSAM Classroom Spotlight – Computational chemistry class offers students an elevated experience to use a high-performance supercomputer, present at a mini-symposium and provide peer reviews

Published: 12/01/2023

By: Maria Gebhardt

In the College of Sciences and Mathematics (COSAM), students have an opportunity to have an elevated student experience with bold assignments to help them grow independently and gain lifelong skills. Auburn University students in the Fall 2023 CHEM 5280/CHEM 6280 course, Computational Chemistry, used the Alabama Supercomputer Center in Huntsville, worked on individual research projects and presented at their very own symposium.

“This group had remote access to run quantum-chemical computations on, among others, chemical structures, spectra, and transition states for chemical reactions on the Dense Memory Cluster,” said Filip Pawłowski, an assistant research professor in the Department of Chemistry and Biochemistry. “But that is just where the students got started.”

All of the students in this course had a chance to learn and apply the very essence of computational chemistry.

“These future chemists are developing soft skills that are absolutely essential in graduate school as well as directly applicable to their future careers in academia or industry,” said Pawłowski.

The group had the experience to conduct research, introduce other students at the symposium, present their research findings and provide peer reviews.

“This class was a great way to simulate a more professional environment,” said Sara Collins. “Dr. P went above and beyond to make this class welcoming for everyone.”

Both undergraduate and graduate students collaborated to help each other with tips about chemical structures and ideas to run the calculations.

“The class was conducted in a new space, the Academic Classroom and Laboratory Complex, which facilitates active learning,” said Pawłowski.

The new facility is designed with monitors throughout the classroom so all students can easily see the presentations no matter where they are in the room. Furthermore, the students can use the monitors to actively "play" with the equations -- an excellent way of introducing the student-lead component to the classroom environment.

“I definitely increased my confidence in this class being able to present my research in front of everyone,” said Michael Boadu.

The students each picked individual research topics, worked independently on those projects and then presented their process as well as overall findings to the entire class in a student-lead symposium.

“Even the regular lectures before the symposium were engaging and interactive, and prepared us to work on our research projects,” said Austin Clance.

Pawłowski earned his degrees from Aarhus University in Denmark and Nicolas Copernicus University in Poland. He joined Auburn as an assistant research professor in 2017.

“Dr. P has been exceptional about the pace in this class,” explained Maggie Beard. “This class ties to many different disciplines and gives us all a platform to seek answers to unanswered questions.”

After the presentations, students then provided peer reviews about the other research projects that gave them experience in sharing feedback and assessing the work of others.

“We all had the opportunity to learn about the peer review process in this novel environment,” said Malachi Kent.

The students gained experience discussing their research with 15-minute presentations and then had time for questions from the team.

“Even though I already earned my master’s degree, I wanted to take this class to practice my public speaking skills,” shared Alexandros Androutsopoulos.

Each of the research topics are listed below:

Alexandros Androutsopoulos: An ab initio investigation of the low-lying states of ruthenium mononitride RuN
Maggie Beard: Explaining the underlying causative properties of the congenital TUBB-1 macrothrombocytopenia mutation
Michael Boadu: 3+2 cycloaddition reaction of benzonitrile oxide with 5-hydroxy-2(5H)-furanone
Austin Clance: Prediction of vibrational frequencies and IR spectroscopy of transition metal complexes
Sara Collins: Assessment of DFT functions compared to CCSD for preferred pyridine substituent placement
Malachi Kent: Explaining the theoretical and computational usage of the conventional Møller-Plesset Perturbation Theory Second Order (MP2)
Bruno H. L. Ribeiro: Insight into carbon capture by a graphene sheet with oxidized holes exposed to atmospheric gas: a Molecular Dynamics approach
Trey Mobley: Computational chemistry of gold-containing complexes
Sean O'Hare: Predicting the structures of scintillons in bioluminescent dinoflagellates using molecular dynamics simulations

“I am really proud of the students in this class for their willingness to work on complex computational chemistry calculations and present solid research that showcased their commitment to the field of chemistry,” said Pawłowski. “Instead of just finishing the fall semester, they developed marketable skills that will help them find rewarding careers--and they all did an exceptional job.”