Concepedia

Spectroscopic (FT-IR, FT-Raman, UV–Vis and NMR) and computational (DFT, MESP, NBO, NCI, LOL, ELF, RDG and QTAIM) profiling of 5‑chloro-2‑hydroxy-3-methoxybenzaldehyde: A promising antitumor agent

A. Ram Kumar, L. Ilavarasan, G.P. Sheeja Mol, S. Selvaraj, Mohammad Azam, P. Jayaprakash, M. Kesavan, Mahboob Alam, J. Dhanalakshmi, Saud I. Al‐Resayes,

Journal of Molecular Structure · 2023 · 106 citations · 47 references

DOI

Concepts

References

47

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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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

VMD: Visual molecular dynamics

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

, , +12

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

, , +15

Multiwfn: A multifunctional wavefunction analyzer

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

, , +15