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By Posted on Posted in Electronic Structure Calculations, Machine Learning in Chemistry, News, Semiempirical Methods No Comments Tagged with , , , , , , , , ,

Alkyne-embedding [11]cycloparaphenylene ([11]CPPs) was functionalized with electron-donating, -neutral, and -withdrawing aryl substituents to yield a series of nanolassos via click chemistry. We used our state-of-the-art, artificial intelligence-enhanced quantum mechanical method 1 (AIQM1) to thoroughly analyze the electronic and photophysical properties of these …

Large Cycloparaphenylene Nanolassos Characterized with AIQM1 Read more »

By Posted on Posted in Machine Learning in Chemistry, News No Comments Tagged with , , , ,

In the work published in Nature Communications, we have developed a blazingly fast artificial intelligence (AI)-based quantum dynamics (QD) approach with applications to excitation energy transfer in the well-known Fenna–Matthews–Olson (FMO) complex found in green sulfur bacteria.

By Posted on Posted in Machine Learning in Chemistry, Method Development, News, Semiempirical Methods No Comments Tagged with , , , , ,

We have developed artificial intelligence-enhanced quantum mechanical method 1 (AIQM1), which can be used out of the box for very fast quantum chemical calculations with the accuracy of the gold-standard coupled-cluster method. Read more »