MIT Open Access Articles: Recent submissions
Now showing items 1-3 of 54123
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Optimal transport for generating transition states in chemical reactions
(Springer Science and Business Media LLC, 2025-04-23)Transition states (TSs) are transient structures that are key to understanding reaction mechanisms and designing catalysts but challenging to capture in experiments. Many optimization algorithms have been developed to ... -
Blueprints for the Geometric Control of N-Heterocyclic Carbene–Carbodiimide Isomers
(Wiley, 2025-05-20)Rational control of the 3D presentation of atoms—stereochemistry—lies at the heart of synthetic organic and materials chemistries. Here, researchers report detailed computational studies on conformational isomerism in ... -
CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
(Elsevier BV, 2025-06-04)We present an updated version of the Computation-Ready, Experimental (CoRE) Metal-Organic Framework (MOF) database, which includes a curated set of computation-ready MOF crystal structures designed for high-throughput ...
