Nonadiabatic molecular dynamics simulations of the photofragmentation and geminate recombination dynamics in size-selected I2−⋅(CO2)n cluster ions

1999 ◽  
Vol 110 (12) ◽  
pp. 5677-5690 ◽  
Author(s):  
C. J. Margulis ◽  
D. F. Coker
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Cluster Ions ◽  
Geminate Recombination ◽  
Nonadiabatic Molecular Dynamics ◽  
Dynamics Simulations ◽  
Recombination Dynamics

scholarly journals Reactivity of the O2+·(H2O)n and NO+·(H2O)n cluster ions in the D-region of the ionosphere

2018 ◽  
Vol 20 (40) ◽  
pp. 25931-25938 ◽  
Author(s):  
Sainish Sharma ◽  
Timothy G. Wright ◽  
Nicholas A. Besley
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Cluster Ions ◽  
D Region ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations reveal different reactivities of NO+·(H2O)n and O2+·(H2O)n cluster ions in the D-region of the ionosphere.

scholarly journals Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles

2017 ◽  
Vol 8 (3) ◽  
pp. 2179-2183 ◽  
Author(s):  
Mikko Muuronen ◽  
Shane M. Parker ◽  
Enrico Berardo ◽  
Alexander Le ◽  
Martijn A. Zwijnenburg ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Proton Transfer ◽  
Molecular Dynamics Simulations ◽  
Tio2 Nanoparticles ◽  
Hydroxyl Radicals ◽  
Water Oxidation ◽  
Nonadiabatic Molecular Dynamics ◽  
Dynamics Simulations ◽  
Electron Proton Transfer

Nonadiabatic molecular dynamics simulations suggest an excited state electron proton transfer mechanism and explain the observation of mobile hydroxyl radicals.

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