Concepedia

Adsorption of Celecoxib on B12N12 fullerene: Spectroscopic and DFT/TD-DFT study

Nafiseh Abdolahi, Mehrdad Aghaei, Alireza Soltani, Zivar Azmoodeh, Hanzaleh Balakheyli, Fatemeh Heidari

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2018 · 78 citations · 53 references

DOI

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References

53

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

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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

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Continuous surface charge polarizable continuum models of solvation. I. General formalism

Giovanni Scalmani, Michael J. Frisch · The Journal of Chemical Physics · 2010 · 2.7K citations

, , +16

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

Péter Pulay, Géza Fogarasi, Gábor Pongor et al. · Journal of the American Chemical Society · 1983 · 1.6K citations

, , +17

Principle of maximum hardness

Robert G. Parr, Pratim Kumar Chattaraj · Journal of the American Chemical Society · 1991 · 1.4K citations

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