We have got many interesting submissions to the Special Issue ‘Artificial Intelligence in Computational Chemistry’ and some papers are already online. Many authors requested more time for submission, so we are pleased to extend it to two more months. There …
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 Pavlo O. Dral and Arif Ullah (the views and opinions expressed in this article are those of the authors and do not necessarily reflect the official policy or position of the authors’ affiliated institutions) Preprints are available on Zenodo …
Call for urgent regulations on artificial intelligence Read more »
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.
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 »