The Molecular Basis of Zeolite Catalysis: A Review of Theoretical Simulations

Advances in Catalysis

Volumn 42, Issue C, 1998, Pages 1-114

  Bates, Simon P ^a   Van Santen, Rutger A ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

basis set superposition error; BSSE; CB MC; configurational bias Monte Carlo; density functional theory; DFT; dimethyl ether; DME; EM; energy minimization; GC MC; grand canonical Monte Carlo; Hartree Fock; HF; MC; MD; mean square displacement; MEP; methanol to gasoline; minimum energy path; MM; molecular dynamics; molecular mechanics; Monte Carlo; MSD; MTG; PFG NMR; pulsed field gradient nuclear magnetic resonance; QM; quantum mechanics; radial distribution function; RDF; transition state theory; TST; VAF; velocity autocorrelation function

Indexed keywords

EID: 22244457887     PISSN: 03600564     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S0360-0564(08)60627-6     Document Type: Article

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