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A New Insight into Non-covalent Interactions in 1,4-Disubstituted 1H-1,2,3-Triazole: Synthesis, X-ray structure, DFT calculations, in vitro Lipoxygenase Inhibition (LOX) and in silico Studies

Muhammad Naeem Ahmed, Sadia Shabbir, Bakhtawar Batool, Tariq Mahmood, Umer Rashid, Khawaja Ansar Yasin, Muhammad Nawaz Tahir, María Lucrecia Arias Cassará, Diego M. Gil

Journal of Molecular Structure · 2021 · 22 citations · 34 references

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34

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

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

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations

, , +11

The Cambridge Structural Database: a quarter of a million crystal structures and rising

Frank H. Allen · Acta Crystallographica Section B Structural Science · 2002 · 10.3K citations

, , +14