Concepedia

Molecular conformational analysis, reactivity, vibrational spectral analysis and molecular dynamics and docking studies of 6-chloro-5-isopropylpyrimidine-2,4(1H,3H)-dione, a potential precursor to bioactive agent

Fatmah A. M. Al-Omary, Y. Sheena Mary, Shargina Beegum, C. Yohannan Panicker, Mona M. Al‐Shehri, Ali A. El‐Emam, Stevan Armaković, Sanja J. Armaković, Christian Van Alsenoy

Journal of Molecular Structure · 2016 · 12 citations · 71 references

DOI

Concepts

References

71

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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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

, , +17

Revealing Noncovalent Interactions

Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez et al. · Journal of the American Chemical Society · 2010 · 9.3K citations

, , +17

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.8K citations

, , +6

Introduction to infrared and Raman spectroscopy

Upali A. Jayasooriya · Spectrochimica Acta Part A Molecular Spectroscopy · 1991 · 3K citations

, , +12