Concepedia

CO2 Hydrogenation to Ethanol over Cu@Na-Beta

Liping Ding, Tao-Tao Shi, Jing Gu, Yun Cui, Zhiyang Zhang, Changju Yang, Teng Chen, Ming Lin, Peng Wang, Nianhua Xue,

Chem · 2020 · 258 citations · 33 references

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33

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

, , +14

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

, , +17

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

, , +17

Active sites for CO <sub>2</sub> hydrogenation to methanol on Cu/ZnO catalysts

Shyam Kattel, Pedro J. Ramírez, Jingguang G. Chen et al. · Science · 2017 · 1.7K citations · Full text

, , +17