Advancements in Density Functional Theory

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Bedjanian, Y., Szabó, P., & Lendvay, G. (2023). Experimental and Theoretical Study of the Kinetics of the CH3 + HBr → CH4 + Br Reaction and the Temperature Dependence of the Activation Energy of CH4 + Br → CH3 + HBr. The Journal of Physical Chemistry A, 127(33), 6916–6923. https://doi.org/10.1021/acs.jpca.3c03685
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Seitz, E., Frank, J., & Schwander, P. (2023). Beyond ManifoldEM: geometric relationships between manifold embeddings of a continuum of 3D molecular structures and their 2D projections. Digital Discovery, 2(3), 702–717. https://doi.org/10.1039/d2dd00128d
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