Concepedia

Functionalization of fused imidazole-oxadiazole, triazole-oxadiazole and tetrazole-oxadiazole skeletons: Search for stable and potential energetic materials

Rimpi Devi, Anjali Maan, Vikas D. Ghule, Srinivas Dharavath

Computational and Theoretical Chemistry · 2023 · 11 citations · 44 references

DOI

Concepts

References

44

Multiwfn: A multifunctional wavefunction analyzer

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

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A simple measure of electron localization in atomic and molecular systems

Axel D. Becke, Kenneth E. Edgecombe · The Journal of Chemical Physics · 1990 · 7K citations

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Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe

Paul von Ragué Schleyer, Christoph Maerker, Alk Dransfeld et al. · Journal of the American Chemical Society · 1996 · 6.2K citations

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A multicenter numerical integration scheme for polyatomic molecules

Axel D. Becke · The Journal of Chemical Physics · 1988 · 2.7K citations

, , +13

Efficient evaluation of electrostatic potential with computerized optimized code

Jun Zhang, Tian Lu · Physical Chemistry Chemical Physics · 2021 · 2.4K citations

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