Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order trotter factorizations

2011 ◽  
Vol 33 (4) ◽  
pp. 435-441 ◽  
Author(s):  
Alexandra Vardi-Kilshtain ◽  
Asaf Azuri ◽  
Dan Thomas Major
Keyword(s):  
Path Integral ◽  
Condensed Phase ◽  
Isotope Effects ◽  
Heavy Atom ◽  
Kinetic Isotope Effects ◽  
Higher Order ◽  
Kinetic Isotope ◽  
Condensed Phase Reactions

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

Chapter 5. Kinetic Isotope Effects from Hybrid Classical and Quantum Path Integral Computations

2009 ◽  
pp. 105-131 ◽  
Author(s):  
Jiali Gao ◽  
Kin-Yiu Wong ◽  
Dan T. Major ◽  
Alessandro Cembran ◽  
Lingchun Song ◽  
...  
Keyword(s):  
Path Integral ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope
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