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Is Large Language Model All You Need to Predict the Synthesizability and Precursors of Crystal Structures?
Zhilong Song, Shuaihua Lu, Minggang Ju +2
Accessing the synthesizability of crystal structures is pivotal for advancing the practical application of theoretical material structures designed by machine learning or high-thro…
On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials
Shuaihua Lu, Luca M. Ghiringhelli, Christian Carbogno +2
Machine-learning (ML) interatomic potentials (IPs) trained on first-principles datasets are becoming increasingly popular since they promise to treat larger system sizes and longer…
Oxidation kinetics and non-Marcusian charge transfer in dimensionally confined semiconductors
Ning Xu, Li Shi, Xudong Pei +8
Electrochemical reactions represent essential processes in fundamental chemistry that foster a wide range of applications. Although most electrochemical reactions in bulk substance…
Electron doping induced stable ferromagnetism in two-dimensional GdI_3 monolayer
Rong Guo, Yilv Guo, Yehui Zhang +5
As a two-dimensional material with a hollow hexatomic ring structure, Néel-type anti-ferromagnetic (AFM) GdI3 can be used as a theoretical model to study the effect of electron dop…
Unveiling the Structural Origin of the High Carrier Mobility of a Molecular Monolayer on Boron Nitride
Rui Xu, Daowei He, Yuhan Zhang +10
Very recently, it was demonstrated that the carrier mobility of a molecular monolayer dioctylbenzothienobenzothiophene (C8-BTBT) on boron nitride can reach 10 cm2/Vs, the highest a…
Towards Intrinsic Charge Transport in Monolayer Molybdenum Disulfide by Defect and Interface Engineering
Zhihao Yu, Yiming Pan, Yuting Shen +12
Molybdenum disulfide is considered as one of the most promising two-dimensional semiconductors for electronic and optoelectronic device applications. So far, the charge transport i…