Concepedia

Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2,3-dimethylphenyl)amino]-N’-[(E)-thiophen-2-ylmethylidene]benzohydrazide

Mustafa R. Albayati, Sevgi Kansız, Necmi Dege, Savaş Kaya, Hassane Lgaz, R. Salghi, Ismat H. Ali, Majed M. Alghamdi, Ill‐Min Chung

Journal of Molecular Structure · 2019 · 126 citations · 40 references

Concepts

Natural SciencesChemistryMaterials ScienceComputational ChemistryOrganic ChemistryQuantum ChemistryAb Initio MethodsCrystal ChemistryCrystal PlanesMolecular Orbital TheoryMolecular SymmetryPotential Energy SurfacesComputational Geometry Of Molecules

References

40

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

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

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

Natural Sciences, Chemistry, Physics +13

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

<i>WinGX</i>suite for small-molecule single-crystal crystallography

Louis J. Farrugia · Journal of Applied Crystallography · 1999 · 18.9K citations

Natural Sciences, Chemistry, Computational Chemistry +11

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

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

Natural Sciences, Chemistry, Physics +11