Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH + CO system at low temperature

2019 ◽  
Vol 150 (4) ◽  
pp. 044307 ◽  
Author(s):  
Qingyong Meng ◽  
Jun Chen
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Rate Coefficient ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

scholarly journals The low temperature D+ + H2 → HD + H+ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study

2018 ◽  
Vol 20 (41) ◽  
pp. 26752-26763 ◽  
Author(s):  
Somnath Bhowmick ◽  
Duncan Bossion ◽  
Yohann Scribano ◽  
Yury V. Suleimanov
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Low Temperatures ◽  
Reaction Rate ◽  
Rate Coefficient ◽  
Classical Trajectory ◽  
Reaction Rate Coefficient ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Trajectory Methods

The D+ + H2 → HD + H+ reaction rate coefficient has been calculated at low temperatures (20–100 K) by ring polymer molecular dynamics and quasi-classical trajectory methods.

Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics

2017 ◽  
Vol 19 (21) ◽  
pp. 13798-13806 ◽  
Author(s):  
Yusuke Seki ◽  
Toshiyuki Takayanagi ◽  
Motoyuki Shiga
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Ring Polymer ◽  
Cluster A ◽  
Ring Polymer Molecular Dynamics ◽  
Dynamics Simulations

Nonadiabatic ring-polymer molecular dynamics simulations were performed to understand the photoexcitation dynamics of a low-temperature Ag·He500 cluster.

scholarly journals An experimental and theoretical investigation of the C(1D) + D2 reaction

2017 ◽  
Vol 19 (1) ◽  
pp. 480-486 ◽  
Author(s):  
Kevin M. Hickson ◽  
Yury V. Suleimanov
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Theoretical Investigation ◽  
Rate Constants ◽  
Molecular Dynamics Calculations ◽  
P Rate ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Rate constants derived from ring polymer molecular dynamics calculations confirm the validity of this method for studying low-temperature complex-forming reactions

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