I have presented on March 20, 2024, the ongoing journey towards making excited-state simulations more accessible with the help of AI/ML. The video recordings and abstract of my talk at VISTA are now available online. About VISTA The bi-weekly seminar …
VISTA: Towards more accessible excited-state simulations with AI 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 …
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 »
We used our MLatom package to develop a machine learning approach for designing materials based on mixed metal halides to facilitate ammonia separation and storage.
Paper Bao-Xin Xue, Mario Barbatti*, Pavlo O. Dral*, Machine Learning for Absorption Cross Sections, J. Phys. Chem. A 2020, 124, 7199–7210. DOI: 10.1021/acs.jpca.0c05310.Preprint on ChemRxiv, DOI: 10.26434/chemrxiv.12594191. Short overview of the method in a form of LiveSlides: In brief ML-NEA can boost the calculation speed and increase …
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 …
Theory was instrumental in rationalizing complex photophysical phenomena experimentally observed for a series of spiro-bridged heterotriangulenes in solution and their aggregates.
New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared and its properties were rationalized computationally.
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.
A stable axially chiral radical cation of dithia-bridged hetero[4]helicene has been synthesized and analyzed using experimental and theoretical methods.