Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica

1994 ◽  
Vol 98 (4) ◽  
pp. 1238-1244 ◽  
Author(s):  
Joerg R. Hill ◽  
Joachim Sauer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Zeolite Catalysts ◽  
Microporous Silica

Hydration ofcis andtrans N-methylformamide as revealed by the use of17O-NMR, molecular mechanics, and ab initio calculations

Biopolymers ◽  
1995 ◽  
Vol 36 (4) ◽  
pp. 415-428 ◽  
Author(s):  
Ioannis P. Gerothanassis ◽  
Ioannis N. Demetropoulos ◽  
Constantina Vakka
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Mechanics
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