Concepedia

Enhancement of CO adsorption energy on defective graphene-supported Cu13 cluster and prediction with an induction energy model

Delu Gao, Shenyan Rao, Yueru Li, Naigui Liu, Dunyou Wang

Applied Surface Science · 2023 · 17 citations · 40 references

DOI

Concepts

References

40

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

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

A grid-based Bader analysis algorithm without lattice bias

Wenjie Tang, Edward Sanville, Graeme Henkelman · Journal of Physics Condensed Matter · 2009 · 7.5K citations

, , +12

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations

Richard Dronskowski, Peter E. Bloechl · The Journal of Physical Chemistry · 1993 · 4.5K citations

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LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT

Stefan Maintz, Volker L. Deringer, Andrei L. Tchougréeff et al. · Journal of Computational Chemistry · 2016 · 3.5K citations · Full text

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