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A combined experimental and theoretical study on the synthesis, spectroscopic characterization of Magnesium(II) porphyrin complex with DMAP axial ligand and antifungal activity

S. Jabli, Marwa Chaabéne, Thierry Roisnel, Florian Molton, Frédérique Loiseau, Philippe Jéhan, Rafik Ben Chaâbane, Habib Nasri

Journal of Molecular Structure · 2022 · 12 citations · 46 references

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46

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K 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>Mercury CSD 2.0</i>– new features for the visualization and investigation of crystal structures

Clare F. Macrae, Ian Bruno, James A. Chisholm et al. · Journal of Applied Crystallography · 2008 · 8.8K citations

, , +14

Bonded-atom fragments for describing molecular charge densities

F. L. Hirshfeld · Theoretical Chemistry Accounts · 1977 · 6.9K citations

, , +14

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Krzysztof Woliński, James F. Hinton, Péter Pulay · Journal of the American Chemical Society · 1990 · 6.8K citations

, , +5