MolSSI Software Scientist: Dr. Eliseo Marin-Rimoldi

At the MolSSI, we have an exceptional team working to create pathways for solving the NSF’s Grand Challenges. Over the next several months, we’ll be introducing each of our staff to you in order to celebrate their impact on the MolSSI.

Dr. Eliseo Marin-Rimoldi earned his B.S. in Chemical Engineering from the Universidad de Guadalajara, Mexico, and received his Ph.D. in Chemical Engineering from the University of Notre Dame. His primary field is in Monte Carlo methods, emphasizing phase equilibria. He helped develop Cassandra – an open-source Monte Carlo code capable of performing atomistic simulations of fluids and solids – as part of his doctoral work and contributed novel Monte Carlo techniques to enhance configurational sampling of realistic molecular models. In his past work, “I applied Monte Carlo methods to realistic chemical systems, such as design of novel solvents and porous materials for gas separations and surfactant systems for enhanced oil recovery.”

Eliseo first came across computational molecular science in graduate school. “I wanted to know how chemical engineering properties can be computed from microscopic, molecular-level information,” he said. “Soon I learned that you can use the same underlying physical principles not only to compute these properties, but also to model a wide range of systems and potentially design novel materials computationally.”

Curiosity and the intellectual challenge drove Eliseo to pursue this field, as well as its practicality. “Developing and applying methods to real engineering problems is my favorite thing about molecular modeling. You can do something useful…such as designing novel materials.”

Eliseo’s current focus is on software interoperability and helping different modeling software packages be able to function and communicate together. “The computational chemistry software has been developed in a balkanized manner throughout decades, yielding software that is largely non-interoperable,” Eliseo explained. “This prevents our field from advancing rapidly…and undermines researchers’ ability to take full advantage of novel technologies such as machine learning.”

Working with the MolSSI gives Eliseo the opportunity to change that, however, through both software development and educational opportunities for the next generation of computational chemists. “The software development component allows me to create software to help increase researchers productivity and let them tackle new scientific problems. The educational outreach allows me to mentor and teach students to develop better software so that our field does not repeat its history of isolated development.”

Transforming the computational chemistry field requires the collective effort of a multidisciplinary team using their varied backgrounds and education to think through innovative solutions and expand their reach into multiple spheres of influence. The MolSSI is one such community for Eliseo. “The opportunity to interact and learn from brilliant people with very diverse backgrounds in various areas of computational chemistry – quantum chemistry, molecular mechanics, quantum computing, computer science, etc – is my favorite thing about working at the MolSSI,” he said.

Outside of the MolSSI, Eliseo enjoys studying the history, cuisine, and culture of other countries. “I naively think I will finish learning the German language one day,” he said jokingly.

Thank you, Eliseo, for the expertise you bring to our team and your persistence in finding solutions and answers to the grand challenges of our field!