Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

2015 ◽  
Vol 48 (3) ◽  
pp. 792-800 ◽  
Author(s):  
Ivano Tavernelli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nonadiabatic Molecular Dynamics ◽  
Dynamics Simulations ◽  
Theory And Experiments

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.

Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulation

2018 ◽  
Vol 20 (8) ◽  
pp. 5606-5616 ◽  
Author(s):  
Chao Xu ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Intersystem Crossing ◽  
Nonadiabatic Molecular Dynamics ◽  
Dynamics Simulations

Ultrafast intersystem crossing mechanisms for two p- and m-nitrophenol groups (PNP and MNP) have been investigated using ab initio nonadiabatic molecular dynamics simulations at the 6SA-CASSCF level of theory.

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