The effects of steps, coupling to substrate vibrations, and surface coverage on surface diffusion rates and kinetic isotope effects: Hydrogen diffusion on Ni

1990 ◽  
Vol 93 (3) ◽  
pp. 2125-2138 ◽  
Author(s):  
Thanh N. Truong ◽  
Donald G. Truhlar
Keyword(s):  
Surface Diffusion ◽  
Surface Coverage ◽  
Hydrogen Diffusion ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Diffusion Rates ◽  
Substrate Vibrations

scholarly journals Erratum: Kinetic isotope effects for hydrogen diffusion in bulk nickel and on nickel surfaces [J. Chem. Phys. 92, 775 (1990)]

1994 ◽  
Vol 100 (11) ◽  
pp. 8556-8556 ◽  
Author(s):  
Betsy M. Rice ◽  
Bruce C. Garrett ◽  
Michael L. Koszykowski ◽  
Stephen M. Foiles ◽  
Murray S. Daw
Keyword(s):  
Hydrogen Diffusion ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Chem Phys ◽  
Kinetic Isotope

Kinetic isotope effects for hydrogen diffusion in bulk nickel and on nickel surfaces

1990 ◽  
Vol 92 (1) ◽  
pp. 775-791 ◽  
Author(s):  
Betsy M. Rice ◽  
Bruce C. Garrett ◽  
Michael L. Koszykowski ◽  
Stephen M. Foiles ◽  
Murray S. Daw
Keyword(s):  
Hydrogen Diffusion ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope

Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement

2020 ◽  
Vol 124 (51) ◽  
pp. 10678-10686
Author(s):  
Yuqing Xu ◽  
Kin-Yiu Wong ◽  
Meishan Wang ◽  
Desheng Liu ◽  
Wenkai Zhao ◽  
...  
Keyword(s):  
Claisen Rearrangement ◽  
Isotope Effects ◽  
Heavy Atom ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Theoretical Simulations

Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions

2002 ◽  
Vol 122 ◽  
pp. 223-242 ◽  
Author(s):  
Gary Tresadern ◽  
Sara Nunez ◽  
Paul F. Faulder ◽  
Hong Wang ◽  
Ian H. Hillier ◽  
...  
Keyword(s):  
Reaction Rate ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Direct Dynamics ◽  
Kinetic Isotope
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