Concepedia

DFT/B3-LYP study of the hydrogen-bonding cooperativity: application to (2-pyridone)2, 2-pyridone–H2O, 2-pyridone–CH3OH and 2-pyridone–CH3OCH3

A. Dkhissi, Riet Ramaekers, Linda Houben, Ludwik Adamowicz, Guido Maes

Chemical Physics Letters · 2000 · 38 citations · 26 references

DOI

Concepts

References

26

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

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

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations

, , +11

Evaluation of the Density Functional Approximation on the Computation of Hydrogen Bond Interactions

Juan J. Novoa, Carlos Sosa · The Journal of Physical Chemistry · 1995 · 342 citations

, , +14

Vibrational spectroscopy of 2-pyridone and its clusters in supersonic jets: Structures of the clusters as revealed by characteristic shifts of the NH and C=O bands

Yoshiyuki Matsuda, Takayuki Ebata, Naohiko Mikami · The Journal of Chemical Physics · 1999 · 156 citations · Full text

, , +17