Pavlo O Dral

58PUBLICATIONS
94CO-AUTHORS
Theory and design of materialsModelling and simulationTheoretical quantum chemistryBioinformatic methods developmentPhotonics, optoelectronics and optical communications
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Publications (58)

|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.

|Jun 16, 2026
The Newton-X platform for mixed quantum-classical dynamics.

|May 04, 2026
Integrating Machine Learning Interatomic Potentials with MMPBSA for Accurate Protein-Ligand Binding Free Energy Calculations.

|Apr 07, 2026
OMNI-P2x universal neural network potential for excited-state simulations.

Mikołaj Martyka, Xin-Yu Tong, Joanna Jankowska

|Feb 18, 2026
Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics.

Jakub Martinka, Mikołaj Martyka, Biman Medhi

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Frequent Collaborators

13 joint publications

Yi-Fan Hou

12 joint publications

Mario Barbatti

12 joint publications

Fuchun Ge

8 joint publications

Yuxinxin Chen