Mario Barbatti, his group and collaborators published an update on Newton-X – a popular open-source platform for surface hopping and nuclear ensembles. An update include extension of the Newton-X platform to supervised (with our MLatom platform) and unsupervised learning (with ulamdyn). The paper is also open access and appeared in the Journal of Chemical Theory and Computation.
Category: Electronic Structure Calculations
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.
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 …
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.