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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 Electronic Structure Calculations, News No Comments Tagged with , , , , ,

Diazapentacene derivatives were synthesized and investigated for their potential application in organic field-effect transistors, with one derivative showing a rare n-type behavior. The blog post written by Wudi Yang and Shuang Zhang and edited by Pavlo Dral. Organic field-effect transistors …

Investigation of Application Potential of Diazapentacene Derivatives in Organic Field-Effect Transistors Read more »

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A series of the substituted two-electron acceptors with a dicyanomethylene-bridged acridophosphine scaffold has been prepared and compared with the nitrogen-containing counterpart using various spectroscopic, electrochemical and theoretical methods.