Concepedia

First-principle modeling of hydrogen site solubility and diffusion in disordered Ti–V–Cr alloys

O.O. Bavrina, Marina G. Shelyapina, Konstantin Klyukin, D. Fruchart

International Journal of Hydrogen Energy · 2018 · 25 citations · 30 references

DOI

Concepts

References

30

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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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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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Graeme Henkelman, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 9.4K citations

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Relaxation Effects in Nuclear Magnetic Resonance Absorption

N. Bloembergen, Edward M. Purcell, R. V. Pound · Physical Review · 1948 · 6.5K citations · Full text

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Green’s-function approach to linear response in solids

Stefano Baroni, Paolo Giannozzi, Andrea Testa · Physical Review Letters · 1987 · 2.1K citations

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