theory and computation

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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...