MIT Open Access Articles

Optimal transport for generating transition states in chemical reactions

Duan, Chenru; Liu, Guan-Horng; Du, Yuanqi; Chen, Tianrong; Zhao, Qiyuan; e.a. (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

Day, Craig S; Grabicki, Niklas; Chu, Daniel BK; Keys, Allison; Singhal, Avni; e.a. (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

Zhao, Guobin; Brabson, Logan M; Chheda, Saumil; Huang, Ju; Kim, Haewon; e.a. (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 ...