Ab initio calculation of transition state normal mode properties and rate constants for the H(T)+CH4(CD4) abstraction and exchange reactions

1980 ◽  
Vol 73 (9) ◽  
pp. 4536-4547 ◽  
Author(s):  
George C. Schatz ◽  
Stephen P. Walch ◽  
Albert F. Wagner
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Normal Mode ◽  
Rate Constants ◽  
Ab Initio Calculation ◽  
Exchange Reactions

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

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

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.

ChemInform Abstract: AB INITIO CALCULATION OF THE TRANSITION STATE FOR THE COPE REARRANGEMENT

1984 ◽  
Vol 15 (36) ◽  
Author(s):  
Y. OSAMURA ◽  
S. KATO ◽  
K. MOROKUMA ◽  
D. FELLER ◽  
E. R. DAVIDSON ◽  
...  
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Cope Rearrangement

An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5⇌ H + C2H4

1996 ◽  
Vol 100 (13) ◽  
pp. 5354-5361 ◽  
Author(s):  
William L. Hase ◽  
H. Bernhard Schlegel ◽  
Vsevolod Balbyshev ◽  
Michael Page
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Ab Initio Study

Ab initio calculation of the transition state for the Cope rearrangement

1984 ◽  
Vol 106 (11) ◽  
pp. 3362-3363 ◽  
Author(s):  
Yoshihiro Osamura ◽  
Shigeki Kato ◽  
Keiji Morokuma ◽  
David Feller ◽  
Ernest R. Davidson ◽  
...  
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Cope Rearrangement
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