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Computational heterogeneous catalysis

Keywords Computational heterogeneous catalysis Carlo Multiscale modelling Quantum chemistiy... [Pg.69]

The advent of computational heterogeneous catalysis in the early 1990s established the foundations for the rapid and efficient determination of catalytic descriptors on large numbers of catalyst surfaces. Early work in this field, based primarily on periodic DFT calculations [5, 6], focused on the elucidation of mechanistic and... [Pg.140]

Keil FJ Multiscale modeling in computational heterogeneous catalysis. Top Curr Chem 307 69-108, 2012. [Pg.333]

Kell FJ (2012) Multiscale modelling in computational heterogeneous catalysis. In Kirchner B, Vrabec J (eds) Multiscale molecular methods in applied chemistry. Topics in current chemistry, vol 307. Springer, Berlin, pp 69-107... [Pg.110]

See other pages where Computational heterogeneous catalysis is mentioned: [Pg.69]    [Pg.71]    [Pg.73]    [Pg.75]    [Pg.77]    [Pg.79]    [Pg.81]    [Pg.83]    [Pg.85]    [Pg.87]    [Pg.89]    [Pg.91]    [Pg.93]    [Pg.95]    [Pg.97]    [Pg.99]    [Pg.101]    [Pg.103]    [Pg.105]    [Pg.107]    [Pg.338]    [Pg.140]   
See also in sourсe #XX -- [ Pg.69 ]



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