Concepedia

Hydrogen production using aluminum-water splitting: A combined experimental and theoretical approach

Jayaraman Kandasamy, Rasiha Nefise Mutlu, Esra Eroğlu, Mehmet Karaca, Hande Toffoli, İskender Gökalp

International Journal of Hydrogen Energy · 2023 · 32 citations · 44 references

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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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Special points for Brillouin-zone integrations

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

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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

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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

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<i>Ab‐initio</i>simulations of materials using VASP: Density‐functional theory and beyond

Jürgen Häfner · Journal of Computational Chemistry · 2008 · 4.9K citations

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