Author

Pavlo O. Dral

h-index 28 View on Semantic Scholar

We have 3 of 111 papers

We haven’t gathered this author’s papers yet. Follow them and we’ll fetch their work.

Not the right person? Other researchers publish under this name.

Oct 2026

Decoupling Electronic Coupling and Site-Energy Asymmetry in a Scaffold-Free π-Assembly

In conventional π-stacked systems, electronic coupling (J) and site-energy asymmetry (Δε) are governed by the same structural coordinate. Co-facial packing maximizes J but enforces Δε ≈ 0, yielding symmetry-equivalent local-excitation-charge-transfer (LE-CT) manifolds near the charge-resonance/excimer limit, whereas...

Yi-Fei Wei, Jing-Jing Guo, Yu-Chuan Xu et al. · Journal of the American Chem... · 0 citations

Open access Sep 2026

Active delta-learning for surface hopping: efficient fitting of potential energy surfaces.

This work combines active learning with Δ-learning - where the ML model predicts the difference between a target quantum chemical method and a computationally efficient baseline - into an end-to-end protocol for active delta-learning (ADL) of potential energy surfaces for trajectory surface hopping dynamics.

M. Martyka, Joanna Jankowska, Pavlo O. Dral · Faraday discussions · 0 citations

#artificial intelligence Review Aug 2026

Science Done on a Machine by a Machine: AI Agents in Computational Chemistry

The speed and scale of disruption agentic systems are bringing to computational chemistry leave many of us dumbfounded about the field's future and what the authors should spend their efforts on, as already established specialists, teachers, and students, and they have no answer.

Pavlo O. Dral, Hassan Nawaz, Arif Ullah · 0 citations