Concepedia

RETRACTED: Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2,6-dicarbonyl dichloride

Farah Manzer Manhas, Aysha Fatima, Indresh Verma, Nazia Siddiqui, S. Muthu, Huda Salem AlSalem, Sandhya Savita, Meenakshi Singh, Saleem Javed

Journal of Molecular Structure · 2022 · 61 citations · 62 references

References

62

UCSF Chimera—A visualization system for exploratory research and analysis

Eric F. Pettersen, Thomas D. Goddard, Conrad C. Huang et al. · Journal of Computational Chemistry · 2004 · 47.8K citations

Computing, Bioinformatics, Visualization +17

Multiwfn: A multifunctional wavefunction analyzer

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

Natural Sciences, Chemistry, Visualization +15

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

Density-functional theory of atoms and molecules

James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations

Natural Sciences, Chemistry, Physics +12

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

Natural Sciences, Chemistry, Physics +17