Concepedia

Determination of the catalytically active oxidation Lewis acid sites in Sn-beta zeolites, and their optimisation by the combination of theoretical and experimental studies

Mercedes Boronat, P CONCEPCION, Avelino Corma, Michael Renz, Susana Valencia

Journal of Catalysis · 2005 · 332 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

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

, , +14

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

Willard R. Wadt, P. Jeffrey Hay · The Journal of Chemical Physics · 1985 · 10K citations

, , +17

Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.7K citations

, , +14

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