32nd CCS Congress Poster Download Link
Download the poster by Bao-Xin Xue about Machine Learning for Absorption Cross Sections:
Category: News
Machine Learning for Absorption Cross Sections
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 …
Investigation of Application Potential of Diazapentacene Derivatives in Organic Field-Effect Transistors
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 …
Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way
My book chapter shows in a tutorial way how to use machine learning to assist quantum chemistry research.
Theory Untangles Fascinating Properties of Spiro-Compounds
Theory was instrumental in rationalizing complex photophysical phenomena experimentally observed for a series of spiro-bridged heterotriangulenes in solution and their aggregates.
hML: Hierarchical Machine Learning for PESs
We introduced hierarchical machine learning (hML) approach for building highly accurate potential energy surfaces from multiple Δ-ML models, each trained on semi-automatically defined training points.
Perspective on Machine Learning in Quantum Chemistry
My perspective on the state-of-the-art of machine learning in quantum chemistry and outlook for future developments was published in J. Phys. Chem. Lett.
Stable Triphenylamine Radical Cation
New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared and its properties were rationalized computationally.
Post-doctoral Position Opening in Machine Learning in Quantum Chemistry
A post-doctoral position is open in the group of Dr. Pavlo Dral in College of Chemistry and Chemical Engineering at Xiamen University for the development of cutting-edge machine learning and quantum chemistry methods. The earliest starting date is January 2020. …
Post-doctoral Position Opening in Machine Learning in Quantum Chemistry Read more »
Joining Xiamen University
I am happy to announce that I am joining Xiamen University as an Associate Professor.