Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations

2018 ◽  
Vol 8 (17) ◽  
pp. 4420-4429 ◽  
Author(s):  
Philipp N. Plessow ◽  
Felix Studt
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Cluster Models ◽  
Ab Initio And Dft

The olefin cycle of the methanol-to-olefins process is investigated for the zeolite H-SSZ-13 using periodic, van-der-Waals corrected DFT calculations, together with MP2 corrections derived from cluster models, which are essential for accurate barriers.

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

2007 ◽  
Vol 692 (5) ◽  
pp. 1161-1167 ◽  
Author(s):  
Derek A. Wann ◽  
Sarah L. Hinchley ◽  
Heather E. Robertson ◽  
Matthew D. Francis ◽  
John F. Nixon ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Electron Diffraction ◽  
Ab Initio And Dft

Heats of formation of cyano derivatives from ab initio and DFT calculations

2010 ◽  
Vol 955 (1-3) ◽  
pp. 42-46 ◽  
Author(s):  
Yubo Li ◽  
Wenfeng Zhou ◽  
Jiaheng Zhang ◽  
Runhua Lu ◽  
Haixiang Gao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio And Dft

Synthesis, Characterization, Structure, Ab Initio and DFT Calculations of 2-Amino-N-(3-phenylprop-2-enylidene)aniline

2011 ◽  
Vol 41 (8) ◽  
pp. 1154-1157 ◽  
Author(s):  
Aliakbar Dehno Khalaji ◽  
Hossein Mighani ◽  
Kazuma Gotoh ◽  
Hiroyuki Ishida
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Ab Initio And Dft
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