Journal of chemical information and modeling
Unified Graph-Based Interatomic Potential for Perovskite Structure Optimization.
Maitreyo Biswas, Rushik Desai, Gavin Bidna, Arun Mannodi-Kanakkithodi
Published: 202610.1021/acs.jcim.5c01611
Abstract
Halide perovskites (HaPs) hold immense potential for applications such as optoelectronics and catalysis. Their vast compositional space, spanning bulk alloys, defects, impurities, surfaces, and surface defects, poses significant challenges for effici…
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