Advances in theory and their application within the field of zeolite chemistry.

作者: Veronique Van Speybroeck , Karen Hemelsoet , Lennart Joos , Michel Waroquier , Robert G. Bell

DOI: 10.1039/C5CS00029G

关键词:

摘要: … are vital for a wide range of industries, due to their unique … be performed at the single atom and single molecule level from … on the influence on the complex assembly of highly ordered …

参考文章(454)
Christian Tuma, Joachim Sauer, Protonated Isobutene in Zeolites:tert-Butyl Cation or Alkoxide? Angewandte Chemie International Edition. ,vol. 44, pp. 4769- 4771 ,(2005) , 10.1002/ANIE.200501002
S.M. Babitz, B.A. Williams, J.T. Miller, R.Q. Snurr, W.O. Haag, H.H Kung, Monomolecular cracking of n-hexane on Y, MOR, and ZSM-5 zeolites Applied Catalysis A-general. ,vol. 179, pp. 71- 86 ,(1999) , 10.1016/S0926-860X(98)00301-9
Núria López, Neyvis Almora-Barrios, Giuliano Carchini, Piotr Błoński, Luca Bellarosa, Rodrigo García-Muelas, Gerard Novell-Leruth, Mónica García-Mota, State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level Catalysis Science & Technology. ,vol. 2, pp. 2405- 2417 ,(2012) , 10.1039/C2CY20384G
G. Maurin, R. G. Bell, S. Devautour, F. Henn, J. C. Giuntini, Theoretical prediction of low-frequency vibrations of extra-framework cations in mordenite zeolites Physical Chemistry Chemical Physics. ,vol. 6, pp. 182- 187 ,(2004) , 10.1039/B311655G
Stian Svelle, Per Ola Rønning, Stein Kolboe, Kinetic studies of zeolite-catalyzed methylation reactions. 1. Coreaction of [12C]ethene and [13C]methanol Journal of Catalysis. ,vol. 224, pp. 115- 123 ,(2004) , 10.1016/J.JCAT.2004.02.022
Furio Corà, Maria Alfredsson, Carolyn M Barker, Rob G Bell, Martin D Foster, Iman Saadoune, Alexandra Simperler, C.Richard A Catlow, Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes Journal of Solid State Chemistry. ,vol. 176, pp. 496- 529 ,(2003) , 10.1016/S0022-4596(03)00275-5
M. Boronat, P. Viruela, A. Corma, The skeletal isomerization of but-1-ene catalyzed by theta-1 zeolite Physical Chemistry Chemical Physics. ,vol. 3, pp. 3235- 3239 ,(2001) , 10.1039/B103429B
Ota Bludský, Martin Šilhan, Dana Nachtigallová, Petr Nachtigall, Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the ``Near Spectroscopic Accuracy'': CO Interaction with Cu+/MFI Journal of Physical Chemistry A. ,vol. 107, pp. 10381- 10388 ,(2003) , 10.1021/JP036504B
S. Kotrel, H. Knözinger, B.C. Gates, The Haag–Dessau mechanism of protolytic cracking of alkanes☆ Microporous and Mesoporous Materials. ,vol. 35, pp. 11- 20 ,(2000) , 10.1016/S1387-1811(99)00204-8
Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi, Quantum Mechanical Continuum Solvation Models Chemical Reviews. ,vol. 105, pp. 2999- 3094 ,(2005) , 10.1021/CR9904009