11 citations · 13 across the 4 of their papers we have counts for
4 papers
TritonDFT: Automating DFT with a Multi-Agent Framework
Zhengding Hu, Kuntal Talit, Zhen Wang +8
Density Functional Theory (DFT) is a cornerstone of materials science, yet executing DFT in practice requires coordinating a complex, multi-step workflow. Existing tools and LLM-ba…
Resolving Discrepancies in Calculations of Mechanical Properties of CH\textsubscript{3}NH\textsubscript{3}PbI\textsubscript{3} Perovskites
Kuntal Talit, David A. Strubbe
The mechanical properties of hybrid perovskite materials are important for device flexibility, resistance to fracture, epitaxial growth, surface energetics of quantum dots, and ind…
Quantifying Hidden Symmetry in the Tetragonal CHNHPbI Perovskite
Kuntal Talit, David A. Strubbe
The assignment of an exact space group to the tetragonal CHNHPbI perovskite structure is experimentally challenging and controversial in the literature. Average orienta…
Stress effects on vibrational spectra of a cubic hybrid perovskite: A probe of local strain
Kuntal Talit, David A. Strubbe
Inhomogeneous strain may develop in hybrid organic metal-halide perovskite thin films due to thermal expansion mismatch with a fabrication substrate, polycrystallinity or even ligh…