scholarly journals Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: Application to the intramolecular hydrogen transfer in pentadiene

2007 ◽  
Vol 127 (11) ◽  
pp. 114309 ◽  
Author(s):  
Jiří Vaníček ◽  
William H. Miller
Keyword(s):  
Hydrogen Transfer ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Intramolecular Hydrogen ◽  
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
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