Publications
Diverse Polymorphism in Ruddlesden-Popper chalcogenides Phys Rev Lett (2026)
Octahedral Tilt-Driven Phase Transitions in BaZrS3 Chalcogenide Perovskite J Phys Chem Lett (2025)
A first-principles thermodynamic model for the Ba−Zr−S system in equilibrium with sulfur vapour ACS Appl Energy Mater (2024)
High temperature equilibrium of 3D and 2D chalcogenide perovskites Solar RRL (2023)
The Physical Significance of Imaginary Phonon Modes in Crystals Electron Struct (2022)
Quantum Machine Learning Transition Probabilities in Electronic Excitation Spectra across Chemical Space: The Resolution-vs.-Accuracy Dilemma Digital Discov (2022)
Machine learning modeling of materials with a group-subgroup structure Mach Learn: Sci Technol (2021)
High-throughput design of Peierls and charge density wave phases in Q1D organometallic materials J Chem Phys (2021)
The chemical space of B, N-substituted polycyclic aromatic hydrocarbons: Combinatorial enumeration and high-throughput first-principles modeling J Chem Phys (2019)