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1. (An)harmonic Vibrations in Chalcogenide Perovskites PhD Thesis (2026)
2. Conditional generative models enable targeted exploration of MAX phase design space Open Access J. Mater. Chem. C (2026)
3. The Interplay Between Composition and Structure in (A2+)(Mn(C2N3)3)2 Perovskite-Type Coordination Polymers ChemrXiv (2026)
4. Six Open Questions in Machine-Learned Interatomic Potential Foundation Models arXiv (2026)
5. Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZr(S,Se)₃ arXiv (2026)
6. Diverse Polymorphism in Ruddlesden-Popper chalcogenides Phys. Rev. Lett. (2026)
7. Octahedral Tilt-Driven Phase Transitions in BaZrS₃ J Phys. Chem. Lett. (2025)
8. A first-principles thermodynamic model for the Ba−Zr−S system in equilibrium with sulfur vapour ACS Appl. Energy Mater. (2023)
9. High temperature equilibrium of 3D and 2D chalcogenide perovskites Solar RRL (2023)
10. The Physical Significance of Imaginary Phonon Modes in Crystals Mach. Learn.: Sci. Technol. (2022)
11. Quantum Machine Learning Transition Probabilities in Electronic Excitation Spectra across Chemical Space: The Resolution-vs.-Accuracy Dilemma Digital Discov. (2021)
12. Machine learning modeling of materials with a group-subgroup structure Mach. Learn.: Sci. and Technol. (2021)
13. High-throughput design of Peierls and charge density wave phases in Q1D organometallic materials J Chem. Phys. (2021)
14. The chemical space of B, N-substituted polycyclic aromatic hydrocarbons: Combinatorial enumeration and high-throughput first-principles modeling J Chem. Phys. (2019)