TY  -  
T1  - Cost-Effective Implementation of Multiconformer Transition State Theory for Peroxy Radical Hydrogen Shift Reactions 
SN  -  /  
UR  - http://hdl.handle.net/10138/224448 
T3  -  
A1  - Møller, Kristian H.; Otkjaer, Rasmus V.; Hyttinen, Noora; Kurten, Theo Christian; Kjaergaard, Henrik G. 
A2  -  
PB  -  
Y1  - 2016 
LA  - eng 
AB  - Based on a small test system, (R)-CH(OH)(OO center dot)CH2CHO, we have developed a cost-effective approach to the practical implementation of multiconformer transition state theory for peroxy radical hydrogen shift reactions at atmospherically relevant temperatures. While conformer searching is crucial for accurate reaction rates, an energy cutoff can be used to significantly reduce the computational cost with little loss of accuracy. For the reaction barrier, high-level calculations are needed,... 
VO  -  
IS  -  
SP  -  
OP  -  
KW  - 116 Chemical sciences 
N1  -   
PP  -  
ER  -