Concepedia

Combined experimental and theoretical study of acetylene semi-hydrogenation over Pd/Al2O3

Liliana P. L. Gonçalves, Jianguang Wang, S. Vinati, E. Barborini, Xian‐Kui Wei, Marc Heggen, Miguel Franco, Juliana P. S. Sousa, Dmitri Y. Petrovykh, O.S.G.P. Soares,

International Journal of Hydrogen Energy · 2019 · 44 citations · 49 references

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49

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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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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A grid-based Bader analysis algorithm without lattice bias

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

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Separable dual-space Gaussian pseudopotentials

Stefan Goedecker, M. P. Teter, Jürg Hutter · Physical review. B, Condensed matter · 1996 · 7.4K citations · Full text

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