Concepedia

Exploring the aqueous solubility and intermolecular interactions of diclofenac Diethylammonium: A molecular modeling study in solid state and solvation processes

Allane C. C. Rodrigues, Lóide O. Sallum, Antônio S. N. Aguiar, Ademir J. Camargo, Heibbe C. B. de Oliveira, Hamilton B. Napolitano

Journal of Molecular Liquids · 2024 · 11 citations · 38 references

DOI

Concepts

References

38

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

, , +15

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

, , +17

Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 23.3K citations

, , +14

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

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