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Considering a Doctorate in Chemistry? PhD Student Megan Simons Shares Her Experience

Megan Simons has always had a passion for STEM. After completing her undergraduate with dual degrees in math and chemistry, she began looking for a graduate program that would allow her to merge her two interests. 

That’s when she heard about SMU’s Theoretical and Computational Chemistry (TCC) PhD program. 

As one of the first TCC PhD program in the United States, SMU offered Megan the rare opportunity to integrate both of her passions into one research-driven, academically rigorous doctorate degree. 

Now entering her fourth year in the TCC PhD program, Megan recently shared about her experience at SMU and told us a little bit about some of her research projects. Keep reading to learn more — in Megan’s own words.

Do you have a passion for math and science? Learn more about SMU’s TCC program.

Tell us about yourself! Where are you from? What initially got you interested in Chemistry as a field of study?

I am from Los Angeles, California. I received my Bachelor of Science in Mathematics and Chemistry from Rhodes College, a small liberal arts school in Memphis, Tennessee. I always knew I wanted to study something in a STEM field, but really did not think about Chemistry until my sophomore year of college when I took an introduction to Chemistry course. 

I really developed my interest in computational chemistry when I realized it was a great way to merge math and chemistry. I joined a computational chemistry research group in Fall 2017, which really deepened my interest. In this group, I researched an alternate approach to treating prostate cancer by designing, synthesizing, and analyzing novel dopaminergic derivatives as inhibitors of the β-1 Adrenergic Receptor. This work was recently published in an academic journal.

How did you hear about the TCC PhD program at SMU and what specific features attracted you to this program?

My boyfriend is from Dallas and recommended that I look at SMU because he knew it to be an academically rigorous school. I came upon the TCC PhD program while exploring the SMU Chemistry departmental page. I was incredibly excited to have found this program because it is the first theoretical and computational chemistry PhD in the country. The two things that most excited me about the program were being able to focus on my exact area of interest right away along with the ability to dive into research right from day one.

Now that you've experienced the program, what do you most appreciate about it?

I appreciate the small cohort of the program. I know everyone in the TCC program, especially the 3 other graduate students that started at the same time as me. This allows for the students to really get to know their professors, which is so valuable. All of the professors have been incredibly helpful and accommodating with all the academic work. 

Tell me about some of the research you’ve done over the course of your years of study. What has been your favorite research project and why did you enjoy it?

During the first two years of my graduate studies, I used high performance computing to study how x-ray techniques, such as x-ray absorption spectroscopy (XAS), address the challenges of understanding the structure of complex molecules and understanding the behavior of these molecules. 

Over the past year and a half, my advisor and I have developed a new coupled cluster method. The proposed method, Transition-Potential Coupled Cluster (TP-CC) method, comes from merging ideas from density functional theory (DFT) and coupled cluster theory. I have worked on investigating the convergence and systematic errors that come from the Transition-Potential Coupled Cluster method calculations. In addition, I have tested numerous fractions of electrons in the core holes to find the optimal electron fraction for each molecule, atom, and TP-CC method.

Although I had only worked with DFT previously, I have really enjoyed learning about the theory behind coupled cluster and being able to apply the theory in many different ways. We have used the theory to develop a new method, we have optimized the electron fraction, and we have tested this method on a large set of molecules ranging from 2 atoms to 16 atoms. I am really looking forward to diving deeper into pushing the limits of the TP-CC method we have developed.

What are classes in the TCC PhD program like? Is the classroom experience intensive?

The classes in the TCC PhD program are incredibly academic and interesting. I have loved being able to dive deep into the theory of computational chemistry with classes like Hartree Fock and Density Functional Theory, as well as the applications of computational chemistry with classes such as Fundamentals of Drug Design and Computational Chemistry lab.

At times, the classroom experience can be a little overwhelming because of the speed with which material is covered due to many classes only being half of a semester. The classes are academically rigorous and intellectually challenging, but the small cohort allows for great discussion to take place between the students and the professors. And working so closely with everyone helps ease the overwhelming feelings. 

What is the community life like in the TCC PhD program? Have you been able to work closely with faculty and other students? Have you joined any clubs or organizations? 

The community life in the TCC PhD program, and the Chemistry department in general, is very kind and welcoming. We have all spent many hours in Fondren Science building and are able to bond about everything going on in our lives. I enjoy that the Chemistry department encourages students to take classes outside of their department. I have taken 3 classes in the Computer Science department and it has really deepened my understanding in computer science, which has helped with my research. 

I work closely with my research advisor, Dr. Devin Matthews, and the students in our research group. I have collaborated on a project with the post-doctorate, Dr. Avdhoot Datar, in the group as well. I am a member of the Chemistry Graduate Council, which is a group for graduate students that has monthly meetings, holiday celebrations, and social gatherings.

What achievement, project or experience are you most proud of from your years in graduate school? 

I have two achievements I am incredibly proud of from my 2 years in graduate school thus far. First, I published my first research article detailing the groundwork done for the transition-potential coupled cluster project. Secondly, I was awarded the Inaugural Fellowship in Computational Science and Engineering. This fellowship comes with a stipend and is funded by the new Center for Research Computing. It encourages collaboration by sharing our research projects with other fellows and professors at meetings during the year.

Explore Your Passion with a Doctorate in Chemistry from SMU

At SMU, our chemistry programs prioritize building the knowledge and skills necessary for our graduates to excel in their chosen field. As home to one of the first Theoretical and Computational Chemistry program in the country, we pride ourselves in providing students with access to cutting-edge technologies and outstanding faculty instruction. If you're ready to dive into scientific research and make meaningful discoveries,  a doctorate in chemistry from SMU provides the tools and resources needed to pursue your passion. 

The Theoretical and Computational Chemistry program at SMU is pushing forward, advancing the field of human knowledge with cutting edge research. Interested in learning more about the chemistry research conducted at SMU?

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