Surging efforts and fast progress in AI methods for photochemistry and photophysics make it difficult to …
Chapter “Machine Learning Methods in Photochemistry and Photophysics” Read more →
Check out the themed collection and our editorial on Insightful machine learning for physical chemistry in …
Activation of methane and its conversion to added-value products is an important topic which requires chemical …
We improved (p)KREG models for an accurate representation of molecular potential energy surfaces (PESs) by including …
(p)KREG Models for Accurate Molecular Potential Energy Surfaces Read more →
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 →
Materials can simultaneously absorb not just one but two photons and molecules with strong two-photon absorption …
Explaining and Predicting Two-Photon Absorption with Machine Learning Read more →
The book “Quantum Chemistry in the Age of Machine Learning” guides aspiring beginners and specialists in …
Book “Quantum Chemistry in the Age of Machine Learning” Read more →
In the work published in the Journal of Physical Chemistry Letters, we have proposed a one-shot trajectory …
One-Shot Trajectory Learning of Open Quantum Systems Dynamics Read more →
In our work published in the Journal of Physical Chemistry Letters, we investigate the performance of …
In the work published in Nature Communications, we have developed a blazingly fast artificial intelligence (AI)-based …