Concepedia

Hydrophobic π-π stacking interactions and hydrogen bonds drive self-aggregation of luteolin in water

Geradius Deogratias, Daniel M. Shadrack, Joan J. E. Munissi, Grace Kinunda, Fortunatus Jacob, Regina P. Mtei, Rose Masalu, Issakwisa Habakkuk Mwakyula, Lucy W. Kiruri, Stephen S. Nyandoro

Journal of Molecular Graphics and Modelling · 2022 · 34 citations · 42 references

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42

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

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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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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

, , +15

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

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