Concepedia

Diverse coordination of isoniazid hydrazone Schiff base ligand towards iron(III): Synthesis, characterization, SC-XRD, HSA, QTAIM, MEP, NCI, NBO and DFT study

Hadi Kargar, Mehdi Fallah‐Mehrjardi, Reza Behjatmanesh‐Ardakani, Khurram Shahzad Munawar, Muhammad Ashfaq, Muhammad Nawaz Tahir

Journal of Molecular Structure · 2021 · 84 citations · 55 references

DOI

Concepts

References

55

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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VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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Multiwfn: A multifunctional wavefunction analyzer

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

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Crystal structure refinement with<i>SHELXL</i>

George M. Sheldrick · Acta Crystallographica Section C Structural Chemistry · 2014 · 42.5K citations · Full text

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

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