MolSSI Software Fellow: Dr. Marc Riera Riambau

Marc Riera Riambau, PhD, one of our 2018/2019 Seed and Investment Fellows, earned his PhD in computational chemistry at UC San Diego under the direction of Prof. Francesco Paesani. He is currently working as a postdoc at UCSD toward the development of a molecular dynamics package that will enable simulations using extremely accurate potential energy surfaces.  Under MolSSI support, Marc worked with MolSSI Software Scientist Dr. Daniel G.A. Smith on the development and application of many-body potential energy functions in a user friendly software interface.

How did you first become interested in molecular science?

When I was in my third year of chemistry undergrad I realized that wet lab chemistry was not really my thing and that I was more interested in computer simulations than experiments. I asked Jordi Teixido, at that time the head of the molecular design group at IQS (my home university, in Barcelona, Catalonia), and he opened the door of his lab and the molecular science world to me. Since then, I started to shift my career towards computational chemistry.

How are you benefitting from being a MolSSI Software Fellow?

Usually scientists write code to fulfill their needs for a given problem, and not very often that code is written to be maintained and improved. MolSSI, and especially my mentor Daniel Smith, helped in the design stage, and taught me how a proper software package should be written. In my opinion, this is the strongest quality of the MolSSI mentors: to help and guide future scientists to write maintainable and documented software that can be used by the community.

Describe your engagement with your MolSSI Software Scientist mentor.

I was extremely lucky to have Daniel Smith as mentor. When I started the fellowship, although I knew how to code (i.e., how to get a result), I was definitely unaware of good practices and good strategies on coding. Daniel helped a lot in the initial design of the code, and taught me how to make it modular, maintainable and documented from the beginning. As an example, one of the things Daniel taught me is about code vectorization, which has made MBX faster. MBX would not be at the stage it is today without having had that initial help from Daniel and the MolSSI team!

What are your long-term career plans?

I intend to be in the field of academia by becoming an educator. One other ambition is to educate students in developing countries about the importance of Computational Chemistry and the opportunities that await them.

Do you have any skills or talents that most people would not know about?

I am an excellent cook. I can make amazing paella (my dad’s recipe!) and really good cakes, brownies, cookies… I am also incredibly good at video games. I also love boxing, but I am not that good at that. Last, but not least, I love to teach. I like writing tutorials and helping people learn so they can take off and start doing amazing things by themselves.

What accomplishment are you most proud of?

In terms of my personal life: making my wife Yazmin say yes when I asked her to marry me. That took months of preparation.  And academically: to have finished my Ph.D. at UCSD under Francesco’s supervision, and being able to continue my MBX project with the help of some amazing people–notably my MolSSI mentor, Daniel G.A. Smith, with crucial help from Andy Simmonett (NIH). I am also most grateful to Christopher J. Knight from Argonne National Lab for the incredible amount of help and support!

What are you happiest doing when you’re not working?

Taking online classes on Android development, playing Nintendo videogames (yes, Mario, Pokemon, Zelda…), and watching TV Shows. If my wife is available, then I enjoy going on mini-trips with her to nearby cities or hiking trails.

What’s a goal you have for yourself that you’d like to accomplish in the next year or two?

I have two that I really want to accomplish: 1) Finish and release MBX. I really want this to happen, since it will be the culmination of all the work over these last years. 2) Become proficient on android app development. I want to write an app for a game, even if it is the simplest thing!

Message from Marc to readers:

I like being myself, listening to people, and being listened to. I am the kind of person who can adapt to practically any situation, job, or project. I usually end up loving whatever I have to do. I feel like respect and ethics are the most important things: One should do the best for their community, and not for themselves. And one last thing: I support the independence of Catalonia from Spain: I am a Catalan–not a Spaniard! 

Use these links if you’d like to know more about Marc Riera Riambau and his current work:

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