Tag: reaction mechanism

By Posted on Posted in Machine Learning in Chemistry, News Tagged with , , , , , , ,

AIQM2 got published in Chemical Science! This ML method’s high speed, competitive accuracy, and robustness enable organic reaction simulations beyond what is possible with the popular DFT methods. It can be used for TS structure search and reactive dynamics, often …

Chemical Science: “AIQM2: Organic Reaction Simulations Beyond DFT” Read more »

By Posted on Posted in Machine Learning in Chemistry Tagged with , , , , ,

Recently, we published a paper in JOC about the surprising dynamics phenomena in the Diels–Alder reaction of fullerene C60. The AI-accelerated molecular dynamics uncovers that in a small fraction (10%) of reactive trajectories, the diene molecule (2,3-dimethyl-1,3-butadiene) is roaming around …

JOC: Surprising dynamics phenomena in the Diels–Alder reaction of C60 uncovered with AI Read more »