Concepedia

Reversible and high-capacity hydrogen storage on two-dimensional monolayer C2N-h2D expected by first-principles calculations

O. Aziz, J. Labrousse, K. Belasfar, R. Essajai, A. El Kenz, A. Benyoussef, O. Mounkachi, Boubker Fares, H. Ez‐Zahraouy

International Journal of Hydrogen Energy · 2023 · 28 citations · 44 references

DOI

Concepts

References

44

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

, , +17

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

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<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma, Fujio Izumi · Journal of Applied Crystallography · 2011 · 25.2K citations

, , +10

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 21.2K citations

, , +17