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3-Pyrazolyl-pyran-2-one: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and ADME studies

Madani Ouhaddou, Latifa Bouissane, Sofia Zazouli, Laurent Jouffret, Abderrafia Hafid, Mostafà Khouili, El Mostafa Ketatni

Journal of Molecular Structure · 2024 · 15 citations · 43 references

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43

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

, , +15

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews · 1997 · 11.2K citations

, , +16

Hirshfeld surface analysis

Mark A. Spackman, Dylan Jayatilaka · CrystEngComm · 2008 · 7.8K citations

, , +12