Concepedia

Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and sulfamethoxazole ligands: DFT-D3, QTAIM, IGM-NCI, and MD analysis

Bouzid Gassoumi, Amira Mahmoud, Samia Nasr, Arzu Karayel, Sevil Özkınalı, María Eugenia Castro, Francisco J. Meléndez, M. Mahdouani, Houcine Ghalla, R. Bourguiga,

Materials Chemistry and Physics · 2023 · 28 citations · 108 references

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References

108

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

Natural Sciences, Chemistry, Physics +16

Revealing Noncovalent Interactions

Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez et al. · Journal of the American Chemical Society · 2010 · 9.3K citations

Natural Sciences, Chemistry, Medicinal Chemistry +17

A simple measure of electron localization in atomic and molecular systems

Axel D. Becke, Kenneth E. Edgecombe · The Journal of Chemical Physics · 1990 · 7K citations

Natural Sciences, Chemistry, Physics +17

Classification of chemical bonds based on topological analysis of electron localization functions

Bernard Silvi, Andreas Savin · Nature · 1994 · 4.3K citations

Natural Sciences, Chemistry, Molecular Physics +15

Semiempirical hybrid density functional with perturbative second-order correlation

Stefan Grimme · The Journal of Chemical Physics · 2006 · 3.4K citations

Natural Sciences, Chemistry, Physics +15