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physics.comp-ph2022
Molecular conformer search with low-energy latent space
Xiaomi Guo, Lincan Fang, Yong Xu +4
Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. In this work, we use the molecular dihedral angles as…
cond-mat.mtrl-sci2022★ 8 cited
Protective Coating Interfaces for perovskite Solar Cell Materials: A first Principles Study
Azimatu Fangnon, Marc Dvorak, Ville Havu +3
The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the poten…