Concepedia

Structure, DFT calculations, spectroscopic characterization, and solvent-dependent HOMO-LUMO studies of 3-(hydroxymethyl) pyridinium 4-hydroxybenzenesulfonate

E. Mohanapriya, S. Elangovan, Jan Janczak, Kalpana Sukumar, N. Kanagathara, V. Ragavendran, M.K. Marchewka

Materials Today Communications · 2024 · 15 citations · 58 references

DOI

Concepts

References

58

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 25K citations · Full text

, , +13

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

Antoine Daina, Olivier Michielin, Vincent Zoete · Scientific Reports · 2017 · 17.1K citations · Full text

, , +16

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

Warren J. Hehre, R. Ditchfield, John A. Pople · The Journal of Chemical Physics · 1972 · 15.8K citations

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The influence of polarization functions on molecular orbital hydrogenation energies

P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.7K citations

, , +14