Carlos Bueno: Designing Scientific Software for Modeling Molecular Complexity
Early Steps in Computational Science Dr. Carlos Bueno’s journey into computational biophysics started by helping his father to automate scheduling tasks in Excel. This early exposure to programming sparked a lasting interest, evolving into writing simple programs in Visual Basic, such as a titration calculator in Visual Basic, where he found that “even simple chemical […]
Bridging Disciplines: Yiwen Wang’s Journey in Computational Chemistry
2024-25 MolSSI Software Fellow Yiwen Wang did not initially envision a PhD in chemistry, having started her academic journey in the realm of physics. However, being surrounded by friends immersed in chemistry—many of whom later became computational chemists—exposed her to a world where physics, chemistry, biology, and computer science seamlessly intersect in fascinating ways. Daily […]
Exploring Polaritonic Chemistry: Ruby Manderna’s Research Journey
Ruby Manderna, a Ph.D. student in the Department of Chemistry and Nanoscale Science at UNC Charlotte, is working at the forefront of computational quantum chemistry. Under the guidance of Dr. Jay Foley, her research focuses on developing ab initio methods for polaritonic chemistry—a cutting-edge field that explores light-matter interactions at the quantum level. By refining computational approaches, […]
Timotej Bernat: Bridging Chemistry, Software, and Open-Source Innovation
Timotej Bernat, currently a PhD student at the University of Colorado Boulder under the direction of Prof. Michael Shirts, first became intrigued by computational chemistry during his undergraduate studies. After being introduced to organic chemistry, he found himself fascinated by the intricate, interconnected nature of the field. Once beyond the outward-facing veil of difficulty of […]
Shuhang Li’s Journey Through Molecular Science: From Curiosity to Computation
The journey into molecular science for Shuhang Li, a current PhD candidate at Emory University, began in high school where he was inspired by two extraordinary teachers: Mrs. Geng, a Chemistry teacher, and Mr. Du, a Physics teacher. Mrs. Geng had a unique talent for transforming abstract chemical concepts into relatable stories that made molecular […]
Levi Petix: A Journey in Molecular Science and Computational Research
Levi Petix’s path to molecular science was not initially planned. When he began graduate school, he was open to exploring various research avenues within chemical engineering. However, during the first semester, faculty members presented their research to recruit new students, and it was during this time that Levi discovered his passion for molecular science. Prof. […]
Bridging Computer Science and Molecular Science: Caitlin Whitter’s Journey as a MolSSI Software Fellow
Caitlin Whitter didn’t take the traditional path into molecular science. As a Ph.D. student in computer science at Purdue University, she always knew she wanted to work on interdisciplinary research. Rather than sticking purely to computing, she was drawn to solving complex problems in the natural sciences. That curiosity led her to computational molecular science, […]
Introduction to QCArchive: Free Online Webinar!
Join us on Thursday, Sept. 21 from 1-3 pm ET (10 am – 12 pm PT) for a webinar introducing the newly released QCArchive software. QCArchive is a MolSSI open-source software product that helps users run large numbers of QM calculations and archive the results. In this interactive webinar, we will introduce the features, use cases, […]
MolSSI Community Highlight: Dr. Jeffrey Wagner, Open Force Field Consortium
MolSSI Community Highlights spotlight exceptional examples of research and education enabled by MolSSI software and educational resources. Dr. Jeffrey Wagner (Technical lead at the Open Force Field Consortium) and his team focus on the development of accurate and transferable molecular mechanics force fields using a combination of quantum mechanics (QM) and experimental data. In this […]
MolSSI Community Highlight: Dr. Danny Perez, Los Alamos National Laboratory
MolSSI Community Highlights spotlight exceptional examples of research and education enabled by MolSSI software and educational resources. Dr. Danny Perez (Scientist IV in the Theory Division at Los Alamos National Laboratory) and his group focus on the development, implementation, and applications of long-timescale methods for atomistic simulation of materials through their work with the Exascale […]