caa a22 4500 47708091X CHVBK 20180405111449.0 cr unu---uuuuu 170330e19960501xx s 000 0 eng 10.1007/BF02431183 doi (NATIONALLICENCE)springer-10.1007/BF02431183 Simulating the structures of crystals and their surfaces [Elektronische Daten] [C. Catlow, D. Gay, A. Rohl, D. Sayle] We review the application of computer simulation techniques to modelling the bulk and surface structures of complex materials. We show how recent developments have led to an increasingly predictive rôle for such calculations. We describe the use of simulations in modelling the adsorption of molecules on surfaces in problems of direct relevance to current catalytic studies. J.C. Baltzer AG, Science Publishers, 1996 computer simulation nationallicence surface structures nationallicence oxides nationallicence silicates nationallicence microporous materials nationallicence Catlow C. The Royal Institution of Great Britain, 21 Albemarle Street, W1X 4BS, London, UK aut Gay D. The Royal Institution of Great Britain, 21 Albemarle Street, W1X 4BS, London, UK aut Rohl A. The Royal Institution of Great Britain, 21 Albemarle Street, W1X 4BS, London, UK aut Sayle D. The Royal Institution of Great Britain, 21 Albemarle Street, W1X 4BS, London, UK aut Topics in Catalysis Baltzer Science Publishers, Baarn/Kluwer Academic Publishers 3/1-2(1996-05-01), 135-167 1022-5528 3:1-2<135 1996 3 11244 https://doi.org/10.1007/BF02431183 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02431183 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Catlow C. The Royal Institution of Great Britain, 21 Albemarle Street, W1X 4BS, London, UK aut NATIONALLICENCE 700 1- Gay D. The Royal Institution of Great Britain, 21 Albemarle Street, W1X 4BS, London, UK aut NATIONALLICENCE 700 1- Rohl A. The Royal Institution of Great Britain, 21 Albemarle Street, W1X 4BS, London, UK aut NATIONALLICENCE 700 1- Sayle D. The Royal Institution of Great Britain, 21 Albemarle Street, W1X 4BS, London, UK aut NATIONALLICENCE 773 0- Topics in Catalysis Baltzer Science Publishers, Baarn/Kluwer Academic Publishers 3/1-2(1996-05-01), 135-167 1022-5528 3:1-2<135 1996 3 11244 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer