218 citations
- Skolkovo Institute of Science and TechnologyRU11 papers
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physics.comp-ph2023★ 1 cited
Shotgun crystal structure prediction using machine-learned formation energies
Chang Liu, Hiromasa Tamaki, Tomoyasu Yokoyama +5
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configuration…
physics.comp-ph2019★ 88 cited
Prediction of C7N6 and C9N4: Stable and strong porous carbon-nitride nanosheets with attractive electronic and optical properties
Bohayra Mortazavi, Masoud Shahrokhi, Alexander V Shapeev +2
In this work, three novel porous carbon-nitride nanosheets with C7N6, C9N4 and C10N3 stoichiometries are predicted. First-principles simulations were accordingly employed to evalua…