Concepedia

The defective C3N monolayers as high-efficient hydrogen purification membranes: DFT calculations and MD simulations

Qihua Hou, Yongliang Yong, Xiaobo Yuan, Xueshi Wei, Zhiyong Liu, Hong‐Ling Cui, Xinli Li, Xiao‐Hong Li

Colloids and Surfaces A Physicochemical and Engineering Aspects · 2023 · 19 citations · 55 references

Concepts

Natural SciencesMaterials EngineeringMaterials ScienceComputational ChemistryMolecular PhysicsSurface ScienceArtificial MembranesBiological MembranesMembrane EngineeringMembrane MaterialsMembrane ModelingMembrane ThermodynamicsHydrogen PurificationHydrogen SeparationHydrogen Separation MembranesMembrane Surface ChemistryNanostructured Membranes

References

55

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

Natural Sciences, Physics, Computational Electromagnetics +6

Electric Field Effect in Atomically Thin Carbon Films

Kostya S. Novoselov, A. K. Geǐm, Da Jiang et al. · Science · 2004 · 66.1K citations · Full text

Natural Sciences, Materials Science, Physics +17

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

Natural Sciences, Chemistry, Physics +17

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

Natural Sciences, Chemistry, Physics +17