Proton Discharge on a Gold Electrode from Triethylammonium in Acetonitrile: Theoretical Modeling of Potential-Dependent Kinetic Isotope Effects

2018 ◽  
Vol 141 (2) ◽  
pp. 1084-1090 ◽  
Author(s):  
Zachary K. Goldsmith ◽  
Yan Choi Lam ◽  
Alexander V. Soudackov ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Gold Electrode ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Theoretical Modeling ◽  
Kinetic Isotope ◽  
Proton Discharge

Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects

2009 ◽  
Vol 5 (3) ◽  
pp. 439-442 ◽  
Author(s):  
Violeta López-Canut ◽  
Javier Ruiz-Pernía ◽  
Iñaki Tuñón ◽  
Silvia Ferrer ◽  
Vicent Moliner
Keyword(s):  
Reaction Mechanism ◽  
Alkaline Hydrolysis ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Theoretical Modeling ◽  
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

Interpretation of Transient-State Kinetic Isotope Effects†

Biochemistry ◽  
1996 ◽  
Vol 35 (1) ◽  
pp. 83-88 ◽  
Author(s):  
Harvey F. Fisher ◽  
Swapan K. Saha
Keyword(s):  
Isotope Effects ◽  
Transient State ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
State Kinetic
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