JCTC: Surface hopping dynamics with QM and ML methods
XACS team in collaboration with Mario Barbatti and groups in Warsaw University and Zhejiang lab has …
JCTC: Surface hopping dynamics with QM and ML methods Read more →
Electronic Structure Calculations
Energy-conserving molecular dynamics is not energy conserving!
Molecular dynamics simulations are widely used to study molecules and materials and lots of effort is …
Energy-conserving molecular dynamics is not energy conserving! Read more →
Methane Conversion via Photo-Driven Nitration
Activation of methane and its conversion to added-value products is an important topic which requires chemical …
Large Cycloparaphenylene Nanolassos Characterized with AIQM1
Alkyne-embedding [11]cycloparaphenylene ([11]CPPs) was functionalized with electron-donating, -neutral, and -withdrawing aryl substituents to yield a series of nanolassos …
Large Cycloparaphenylene Nanolassos Characterized with AIQM1 Read more →
The Newton-X platform for surface hopping and nuclear ensembles
Mario Barbatti, his group and collaborators published an update on Newton-X – a popular open-source platform…
Materials design with MLatom for ammonia separation and storage
We used our MLatom package to develop a machine learning approach for designing materials based on …
Materials design with MLatom for ammonia separation and storage Read more →
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 …
Theory Untangles Fascinating Properties of Spiro-Compounds
Theory was instrumental in rationalizing complex photophysical phenomena experimentally observed for a series of spiro-bridged heterotriangulenes …
Theory Untangles Fascinating Properties of Spiro-Compounds Read more →
Stable Triphenylamine Radical Cation
New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared …