Concepedia

Ab initio study of the water adsorption on hydroxylated graphite surfaces

B. Collignon, P.N.M. Hoang, Sylvain Picaud, J.C. Rayez

Chemical Physics Letters · 2005 · 60 citations · 18 references

DOI

Concepts

References

18

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

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

, , +13

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

David E. Woon, Thom H. Dunning · The Journal of Chemical Physics · 1993 · 9.5K citations

, , +14

Optimization of parameters for semiempirical methods II. Applications

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 3.7K citations

, , +9

ONIOM:  A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(<i>t</i>-Bu)<sub>3</sub>)<sub>2</sub> + H<sub>2</sub> Oxidative Addition

Mats Svensson, Stéphane Humbel, Robert D. J. Froese et al. · The Journal of Physical Chemistry · 1996 · 2K citations

, , +17

Models of soot formation and oxidation

Ian M. Kennedy · Progress in Energy and Combustion Science · 1997 · 527 citations

, , +12