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Accurate large-scale simulations of siliceous zeolites by neural network potentials
The computational discovery and design of zeolites is a crucial part of the chemical industry.
Active Learning
Materials Science
Doping isolated one-dimensional antiferro-magnetic semiconductor Vanadium tetrasulfide ($VS_4$) nanowires with carriers induces half-metallicity
Our results indicate that both bulk phase and isolated $VS_4$ NWs are semiconductors with band gaps of 2. 24 and 2. 64 eV, respectively, and that they prefer the antiferromagnetic (AFM) ground state based on DFT calculations.
Materials Science Strongly Correlated Electrons Chemical Physics Computational Physics Quantum Physics A.0
