Pavlo O Dral

62PUBLICATIONS
102CO-AUTHORS
Catalysis and mechanisms of reactionsElectronic and magnetic properties of condensed matter; superconductivityTheoretical quantum chemistryDeep learningTheory and design of materials
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Publications (62)

|Nov 05, 2026
Toward Machine Learning Enhancement of Accelerated Surface Hopping with Scaled Spin-Orbit Couplings.

|Oct 23, 2026
Decoupling Electronic Coupling and Site-Energy Asymmetry in a Scaffold-Free π-Assembly.

|Sep 24, 2026
A data-efficient machine-learning approach for modeling the photodynamics of all-trans hexatriene based on multireference configuration interaction calculations.

|Sep 24, 2026
Active delta-learning for surface hopping: efficient fitting of potential energy surfaces.

|Jul 09, 2026
Quantum-Inspired Chemical Rule for Discovering Topological Materials.

|Jun 22, 2026
Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations.

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Frequent Collaborators

13 joint publications

Mario Barbatti

13 joint publications

Yi-Fan Hou

12 joint publications

Fuchun Ge

8 joint publications

Yuxinxin Chen