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 …

Submissions to Special Issue ‘Artificial Intelligence in Computational Chemistry’ is extended to September 30! Read more »

Activation of methane and its conversion to added-value products is an important topic which requires chemical solutions with high yields and selectivity. In our recent collaborative study, we present the oxidation of methane to methanol using nitrogen dioxide as a …

Methane Conversion via Photo-Driven Nitration Read more »

Artificial Intelligence Chemistry – a new open-access journal – has launched a special issue Artificial intelligence in computational chemistry. Submissions to the special issue are open until July 31, 2023. Articles submitted to this issue will be published free of …

Special Issue on Artificial intelligence in computational chemistry Read more »

We improved (p)KREG models for an accurate representation of molecular potential energy surfaces (PESs) by including gradient information explicitly in their formalism. Our models are better or on par with other state-of-the-art machine learning models as we show on extensive …

(p)KREG Models for Accurate Molecular Potential Energy Surfaces Read more »

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 »

Recent giant AI experiments such as ChatGPT and GPT-4 are increasingly becoming disruptive and have the potential of bringing lots of harm. These alarming developments have led to a call to pause such experiments. I show my support for such …

In realization of the big dangers posed by giant AI experiments, I sign an open letter calling for their pause Read more »