Dr. Janine George, Computational Chemist

For this month’s issue we had the chance to interview a special type of programmer. Meet Janine George, a computational chemist using code and supercomputers as part of her research. 🤩

Can you introduce yourself and tell us a bit about your background?

Hi everyone! I am Janine and I am a computational chemist. This means I do chemical research with my computer (and also supercomputers).

Very early on, I started to be interested in Chemistry: when I was visiting my potential new school in 4th grade, I was already asking when the Chemistry courses would start (I had to wait until the 8th grade… ). I think, however, that I was always more interested in the theoretical part – not so much interested in doing the experiments in the lab.

Some years later I also took part in the national selection for the Chemistry Olympiad in Germany (It was also a good excuse to escape my public boarding school once in a while to see something different and get to know other people … no worries, boarding school was my own choice). I have then studied Chemistry in Aachen (Germany) and decided to do my doctorate in computational chemistry. This is why I need to code within my research. So, don’t worry, more tech is coming 😉.

What is your job and what does a typical day look like for you?

I am currently a postdoctoral researcher at UCLouvain. I am looking for new materials that can for example be used in solar cells or to build better transistors. We use data mining and machine learning to find materials with suitable properties in materials databases and optimize their properties.

Luckily, we do not have to measure the properties of all known materials. That would take a lot of time and require many chemicals. Instead, we can compute some properties based on their structure (i.e. how are the atoms arranged that build the materials) by using quantum mechanics. Structures are determined much more frequently than other materials properties. Quantum mechanics is where Schrödinger and his equation come into play. There are a lot of computer codes that can solve Schrödinger’s equation approximately (many of them written in Fortran).

On a typical working day, I either start computations on a supercomputer, write code to start or to analyze these computations or database entries, or write on a paper or proposal. We use and develop Python packages to automatize consecutive computations that we sometimes do for thousands of materials. The results will be stored in databases and they are sometimes included in the Materials Project. To do this research, I need a lot of skills from Chemistry and Physics but also from Computer Science and Mathematics. I am constantly learning new things.

How would you explain your job to non-technical people? (question from Silke

I do Chemistry with computers. We search for new materials with interesting properties. Some of them might be useful to improve solar cells or computers. We also aim at a better chemical understanding of materials.

How about when you’re not working? Any hobbies or interests you’d like to tell us about?

I spend my free time watching TV shows, spend time on social media or take photos of plants to document them; I am finally learning some plant names 😉). I also listen to music. I still love Patti Smith’s music and I sometimes also listen to German-speaking (female) rap artists. When I have a lot of free time, I sometimes read biographies or books on the history of science.

What or who got you initially interested in coding and / or pursuing a career in tech?

I started building small websites when I was in 5th or 6th grade. There were a lot of websites for Harry Potter at the time and I built one as well. When I was at boarding school, I was part of the team that updated the school website regularly. During school time, my coding skills were restricted to HTML, some CSS and a bit of imperative programming (Pascal).

When I started computational chemistry, I soon realized that I needed to improve my skills in coding and computational science. At the end of my Master’s degree, I started to study computational science at a distance university in Germany. I took part in courses such as object-oriented programming or bioinformatics. Nowadays, I am contributing to large open-source codes for materials science such as pymatgen.

What courses or reading material would you recommend to someone who has an interest in your field of research?

I think Mark’ Miodownik’s book “Stuff Matters: The Strange Stories of the Marvellous Materials that Shape Our Man-made World” shows how fascinating and important materials can be. I read the German translation which simply uses “civilisation” instead of “man-made world” in the title.

Are there any particular women in tech who have inspired you?

I think I was very much inspired by historical women crystallographers. Yep, they do something with crystals. They actually determine how atoms are arranged in a crystal. This helped to understand materials or to even synthesize some natural substances. Shortly after X-rays were discovered, crystallographers started to use them for investigating crystal structures. Let’s just leave it this way: X-rays are scattered on the electron clouds of the atoms and due to the regular spacing of the atoms they interfere. This interference pattern can be used to determine the structure of a crystal. One of the first X-ray crystallographers I admired was Rosalind Franklin. She was still very young when she died but her research helped determine the double-helix structure of the DNA. A free article on her life can be found on Wiley Online Library.

It was several years ago when I discovered the life of another very interesting crystallographer: Dorothy Hodgkin. For example, she contributed to the solution of the structure of penicillin which led to the commercial synthesis of penicillin and its affordability. She received the Nobel Prize for her work on the structure of vitamin B12 in 1964. She was also able to determine the structure of insulin some years later. She is one of the pioneers in protein crystallography. She also lived and worked with rheumatoid arthritis for a large part of her life. I was actually very lucky to visit the institute where she conducted a large part of her research recently. By the way, Dorothy Hodgkin also pioneered in using computers for crystallography!

“Hodgkin’s group, working on the three-dimensional structure of insulin, was one of the heaviest users of computation in Oxford.”
(from https://ima.org.uk/12729/womens-stories-from-the-computer-room/ (11.7.2020) and G. J. Palenik, W. P. Jensen, I.-H. Suh, J. Chem. Ed., 2003, 80, 753, DOI: 10.1021/ed080p753,)

There were a lot more women in the early days of X-ray crystallography!

It’s fascinating to see just how many women were always involved in science and technology. Do you feel that there is more interest in women’s history now than in the past?

I think the interest is growing. There are more and more projects aiming at diversifying science and also amplifying more diverse voices in science . And, some of these projects also aim at showing the diverse history of science (e.g., on wikipedia). Last year, I was at a major European Crystallography Conference and they had a whole session on women in crystallography.

Do you have any favourite resources or projects you like to follow?

I really like following Jess Wade on Twitter. Her project to include new biographies of women and minorities in STEM to Wikipedia has inspired so many and it really showed me how many researchers there are that I and others had simply overlooked so far. There are so many role models out there!

In my childhood, I sometimes had the impression that the only woman researcher that was mentioned regularly was Marie Curie but there were so many women researchers in the past. I had already discovered some others before (Rosalind Franklin!), but Jess Wade really inspired me to also have a look at women researchers in Germany at the beginning of the 20th century.

In Germany, both the Nazi regime and the cold war had massive influence on the life of women researchers. Careers in Science in Western and Eastern Germany also developed very differently but they still managed to study science or become researchers. During this journey, I also discovered the first woman from my place of birth that got a doctorate: She did her doctorate with David Hilbert in Göttingen (but died in the holocaust ; German history…).

I think we need to change the presentation of programmers and scientists in the media to really arrive at a change. You might have heard about the “Scully effect” : Dana Scully was a fictional character who was an FBI agent and medical doctor. This inspired many women to pursue careers in science, medicine and law enforcement. Did I already say that I love TV shows 😉?

When it comes to TV shows; are there any that come to mind that portray your type of job? And if so, do you feel it’s accurate?

Unfortunately, I don’t think there are many good representations of chemists/physicists on TV. The show that is closest to my field is probably still “The Big Bang Theory”. I am not a big fan of how the show fuels the cliche of the nerdy scientist that has a lot of problems with everyday life and problems with communication. From my experience, this is not at all accurate. A big part of a scientist’s job is done in collaboration with other scientists and communication of research plays an important role. I would however love to see a good depiction of a woman chemist/physicist on TV.

What made you join the women.code(be) community?

I think I was searching for a community with similar interests. Being a woman in STEM can sometimes be isolating. This is especially true for international researchers.

If you look back on when you first started out. What advice would you give yourself?

Don’t be intimidated by people that are or seem better than you. Many things just require a lot of training. And, don’t be afraid to ask questions. It doesn’t mean you are not qualified enough.