Concepedia

Theory-guided doping of LaCoO3 nanoparticles for enhanced antimicrobial performance

Junli Liu, Kaitao Zhang, Rongrong Shang, Hua Zhang, Jiahao Shen, Hui Liu, John Tressel, Yan Bao, Aiping Hui, Haijiao Xie,

Chemical Engineering Journal · 2023 · 28 citations · 57 references

DOI

Concepts

References

57

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

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

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

, , +17

Polymeric Graphitic Carbon Nitride as a Heterogeneous Organocatalyst: From Photochemistry to Multipurpose Catalysis to Sustainable Chemistry

Yong Wang, Xinchen Wang, Markus Antonietti · Angewandte Chemie International Edition · 2011 · 3.3K citations

, , +17