The role of gas phase reaction in the selective oxidation of methane

Author(s):  
Graham J. Hutchings ◽  
Michael S. Scurrell ◽  
Jeremy R. Woodhouse
2001 ◽  
Vol 15 (1) ◽  
pp. 44-51 ◽  
Author(s):  
Tetsuya Takemoto ◽  
Kenji Tabata ◽  
Yonghong Teng ◽  
Shuiliang Yao ◽  
Akira Nakayama ◽  
...  

ACS Omega ◽  
2019 ◽  
Vol 4 (3) ◽  
pp. 5805-5817 ◽  
Author(s):  
Li Xu ◽  
Narcisse T. Tsona ◽  
Shanshan Tang ◽  
Junyao Li ◽  
Lin Du

2019 ◽  
Vol 21 (36) ◽  
pp. 20296-20307 ◽  
Author(s):  
Narcisse T. Tsona ◽  
Shanshan Tang ◽  
Lin Du

The role of water in preventing the barrierless hydrogen abstraction in the BrO + HO2 reaction is highlighted.


2000 ◽  
Vol 2 (15) ◽  
pp. 3429-3433 ◽  
Author(s):  
Yonghong Teng ◽  
Yoichi Yamaguchi ◽  
Tetsuya Takemoto ◽  
Kenji Tabata ◽  
Eiji Suzuki

RSC Advances ◽  
2015 ◽  
Vol 5 (63) ◽  
pp. 50989-50998 ◽  
Author(s):  
Gurpreet Kaur ◽  
Vikas Vikas

Through the advanced quantum mechanical computations, this work investigates the catalytic-role of single water-molecule during hydrogen abstraction, in dithioformic acid, by the OH radical.


2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>


2021 ◽  
Vol 330 ◽  
pp. 125002
Author(s):  
Yan-Yu Chen ◽  
Yuki Soma ◽  
Masahito Ishikawa ◽  
Masatomo Takahashi ◽  
Yoshihiro Izumi ◽  
...  

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