Concepedia

Spectroscopic investigations, NBO, HOMO–LUMO, NLO analysis and molecular docking of 5-(adamantan-1-yl)-3-anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione, a potential bioactive agent

Fatmah A. M. Al-Omary, Y. Sheena Mary, C. Yohannan Panicker, Ali A. El‐Emam, Ibrahim A. Alswaidan, Abdulaziz A. Al‐Saadi, C. Van Alsenoy

Journal of Molecular Structure · 2015 · 60 citations · 65 references

Concepts

Medicinal ChemistryBiochemistryNatural SciencesMedicinePharmacologyNlo AnalysisOrganic ChemistryPotential Bioactive AgentChemistryHeterocycle ChemistryMolecular DockingPharmaceutical Chemistry

References

65

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 · 35.1K citations · Full text

Spectrometric identification of organic compounds

Robert M. Silverstein, G. Clayton Bassler · Journal of Chemical Education · 1962 · 14.2K citations

Engineering, Altmetric Attention Score, Bibliometrics +17

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.6K citations

Engineering, Altmetric Attention Score, Bibliometrics +16

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Krzysztof Woliński, James F. Hinton, Péter Pulay · Journal of the American Chemical Society · 1990 · 6.7K citations

Magnetic Resonance, Altmetric Attention Score, Computational Chemistry +17

The Handbook of infrared and Raman characteristic frequencies of organic molecules

Choice Reviews Online · 1992 · 4.6K citations

Engineering, Organic Chemistry, Chemistry +18