scholarly journals Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy

2016 ◽  
Vol 128 (17) ◽  
pp. 5321-5323 ◽  
Author(s):  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Ab Initio Calculation ◽  
Surface Reactions ◽  
Molecule Surface

scholarly journals Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy

2016 ◽  
Vol 55 (17) ◽  
pp. 5235-5237 ◽  
Author(s):  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Ab Initio Calculation ◽  
Surface Reactions ◽  
Molecule Surface

18O-Exchange by Hydrolyzing Enzymes: An ab initio Calculation

1981 ◽  
Vol 36 (7-8) ◽  
pp. 534-538 ◽  
Author(s):  
Paul Rösch ◽  
Hans Robert Kalbitzer ◽  
Roger S. Goody
Keyword(s):  
Time Dependence ◽  
Ab Initio ◽  
Excellent Agreement ◽  
Rate Constants ◽  
Ab Initio Calculation ◽  
31P Nmr ◽  
Hydrolyzing Enzymes

Abstract Enzymes which hydrolyse ATP cause an exchange of 180 of labelled Pi in the presence of ADP. A theory for the evaluation of rate constants from an observation of the time dependence of the concentration of the various Pi species is presented. Application to the 180 exchange catalysed by myosin SI as observed by 31P-NMR shows excellent agreement with values of the rate constants determined earlier.

Ab initio calculation of the transition-state properties and addition rate constants for atomic hydrogen + acetylene and selected isotopic analogs

1982 ◽  
Vol 86 (22) ◽  
pp. 4312-4327 ◽  
Author(s):  
Lawrence B. Harding ◽  
Albert F. Wagner ◽  
Joel M. Bowman ◽  
George C. Schatz ◽  
Kurt Christoffel
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Atomic Hydrogen ◽  
Ab Initio Calculation ◽  
Addition Rate ◽  
Addition Rate Constants

Ab initio calculation on the rate constants of the reaction H2O2+Cl

2009 ◽  
Vol 905 (1-3) ◽  
pp. 70-75 ◽  
Author(s):  
S. Marouani ◽  
H. Koussa ◽  
M. Bahri ◽  
M. Hochlaf ◽  
H. Batis
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Ab Initio Calculation

Ab initio calculation of molecule-surface binding: methyl halides on GaAs(110) surfaces

1997 ◽  
Vol 382 (1-3) ◽  
pp. 154-169 ◽  
Author(s):  
S. Black ◽  
R. Friesner ◽  
P. Lu ◽  
R. Osgood
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Surface Binding ◽  
Methyl Halides ◽  
Molecule Surface
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