theory and computation

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CRF Researcher Recognized for Outstanding Mentorship from ORISE
Post, February 9, 2026 • Pieterjan Robbe received recognition as an outstanding mentor on the ORISE (Oak Ridge Institute for Science and Education) website in celebration of National Mentoring Month (January 2026). Pieterjan was nominated by his former SCGSR grad student intern, Aleksei Sorokin, who summarized, “Dr. Pieterjan Robbe was my collaborating scientist and mentor...
Pieterjan looking off in the distance smiling

Improving understanding of advanced Light-Emitting Materials
Post, December 3, 2025 • Laura McCaslin, CRF postdocs Varun Rishi and Ali Abou Taka and Hrant Hratchian (UC Merced), published a paper in "The Journal of Physical Chemistry Letters" on "Quantifying Design Principles for Light-Emitting Materials with Inverted Singlet–Triplet Energy Gaps." Most organic light-emitting materials lose efficiency because 75% of excitons are non-emissive triplets....

Sandians develop new Theory-Informed Kinetics Model
Post, November 25, 2025 • CRF researchers, along with colleagues from Argonne National Laboratory, University of Colorado Boulder, Southeast University Nanjing, Columbia University, Polytecnico Milano, Brown University, Baylor University, and the Technical University of Denmark, have developed a theory-informed kinetics model (ThInK) for the small molecule chemistry (H2 and C1 – C3 species) that forms...