Concepedia

Breaking kinetic barriers in the electrooxidation of 5-hydroxymethylfurfural over Ni-based catalysts via rational electronic structure modulation

J. Wang, Wenru Zhao, Ziyi Zhao, Hui Yu, Wei Wang, Yipu Xu, Xinyu Liu, Liu‐Liu Shen, Guirong Zhang, Donghai Mei

Applied Catalysis B: Environmental · 2025 · 34 citations · 70 references

DOI

Concepts

References

70

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

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

Joost VandeVondele, Matthias Krack, Fawzi Mohamed et al. · Computer Physics Communications · 2005 · 5.7K citations · Full text

, , +14

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

Joost VandeVondele, Jürg Hutter · The Journal of Chemical Physics · 2007 · 4.6K citations · Full text

, , +13

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

C. Hartwigsen, Stefan Goedecker, Jürg Hutter · Physical review. B, Condensed matter · 1998 · 4.4K citations · Full text

, , +14

Vegard’s law

Alan R. Denton, N. W. Ashcroft · Physical Review A · 1991 · 2.5K citations

, , +17