Concepedia

Molecular structure, optical, first-order hyper polarizability, electronic properties, reactivity (ELF and LOL) − computational analysis using DFT and Multiwfn for 2, 3-diaminopyridinium selenate

R. Bhavani, S. Elangovan, G. Suresh, Sakthimurugan Sankar, N. Kanagathara, P. Revathi

Inorganic Chemistry Communications · 2024 · 37 citations · 56 references

DOI

Concepts

References

56

Multiwfn: A multifunctional wavefunction analyzer

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

, , +15

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.3K citations

, , +3

<i>Mercury</i>: visualization and analysis of crystal structures

Clare F. Macrae, Paul R. Edgington, Patrick McCabe et al. · Journal of Applied Crystallography · 2006 · 7.1K citations

, , +17

<i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon et al. · Journal of Applied Crystallography · 2021 · 4.7K citations · Full text

, , +16

Classification of chemical bonds based on topological analysis of electron localization functions

Bernard Silvi, Andreas Savin · Nature · 1994 · 4.3K citations

, , +15