scholarly journals Accelerating quantum instanton calculations of the kinetic isotope effects

2015 ◽  
Vol 143 (19) ◽  
pp. 194104 ◽  
Author(s):  
Konstantin Karandashev ◽  
Jiří Vaníček
Keyword(s):  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Quantum Instanton

scholarly journals Quantum-instanton evaluation of the kinetic isotope effects

2005 ◽  
Vol 123 (5) ◽  
pp. 054108 ◽  
Author(s):  
Jiří Vaníček ◽  
William H. Miller ◽  
Jesús F. Castillo ◽  
F. Javier Aoiz
Keyword(s):  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Quantum Instanton

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
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