News & Events
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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…
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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…
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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,…
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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…
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MolSSI Career Panel
The MolSSI is excited to announce our first-ever Software Fellow Alumni Career Panel, featuring former fellows who now work in industry positions across computational molecular science. Panelists from Nurix Therapeutics, SandboxAQ, QSimulate, and Schrödinger will discuss their career paths after completing their fellowships and share practical insights about working in the field. This virtual event…
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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…
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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.…
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Basics of Accelerated Computing with Intel OpenMP GPU Offload
The Molecular Sciences Software Institute (MolSSI) and Intel invite you to attend our hands-on Basics of Accelerated Computing with Intel OpenMP GPU Offload virtual workshop on Mar. 7, 2025 from 13:00 – 17:00 ET. The main focus of the course will be on the following topics: The following prerequisites are recommended but not mandatory for…