Concepedia

Molecular structure, FT-IR, FT-Raman, NBO, HOMO and LUMO, MEP, NLO and molecular docking study of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid

Rajeev T. Ulahannan, C. Yohannan Panicker, Hema Tresa Varghese, Robert Musioł, Josef Jampílek, Christian Van Alsenoy, Javeed Ahmad War, S. K. Srivastava

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2015 · 40 citations · 56 references

DOI

Concepts

References

56

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

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.5K citations

, , +15

Absolute hardness: companion parameter to absolute electronegativity

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

, , +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

, , +17

Role of Frontier Orbitals in Chemical Reactions

Kenichi Fukui · Science · 1982 · 2.7K citations

, , +6