Ab Initio Nonadiabatic Surface-Hopping Trajectory Simulations of Photocatalytic Water Oxidation and Hydrogen Evolution with the Heptazine Chromophore

2021 ◽  
Author(s):  
Xiang Huang ◽  
Wolfgang Domcke
Keyword(s):  
Ab Initio ◽  
Hydrogen Evolution ◽  
Water Oxidation ◽  
Surface Hopping ◽  
Trajectory Simulations

Theoretical investigation of the isomerization pathways of diazenes: torsion vs. inversion

2019 ◽  
Vol 21 (28) ◽  
pp. 15678-15685 ◽  
Author(s):  
Aarti Sindhu ◽  
Renuka Pradhan ◽  
Upakarasamy Lourderaj ◽  
Manikandan Paranjothy
Keyword(s):  
Ab Initio ◽  
Theoretical Investigation ◽  
Classical Trajectory ◽  
Centrifugal Barrier ◽  
Out Of Plane ◽  
Trajectory Simulations

Ab initio classical trajectory simulations show that diazenes isomerize via out-of-plane torsion and not in-plane inversion due to a centrifugal barrier.

Simulation of the photodeactivation of formamide in the nO-π∗ and π-π∗ states: An ab initio on-the-fly surface-hopping dynamics study

2007 ◽  
Vol 127 (23) ◽  
pp. 234303 ◽  
Author(s):  
Ivana Antol ◽  
Mirjana Eckert-Maksić ◽  
Mario Barbatti ◽  
Hans Lischka
Keyword(s):  
Ab Initio ◽  
Surface Hopping

scholarly journals Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2

2017 ◽  
Vol 683 ◽  
pp. 383-388 ◽  
Author(s):  
Darren Bellshaw ◽  
Daniel A. Horke ◽  
Adam D. Smith ◽  
Hannah M. Watts ◽  
Edward Jager ◽  
...  
Keyword(s):  
Ab Initio ◽  
Surface Hopping

The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems

2007 ◽  
Vol 190 (2-3) ◽  
pp. 228-240 ◽  
Author(s):  
Mario Barbatti ◽  
Giovanni Granucci ◽  
Maurizio Persico ◽  
Matthias Ruckenbauer ◽  
Mario Vazdar ◽  
...  
Keyword(s):  
Ab Initio ◽  
Program System ◽  
Surface Hopping ◽  
Ab Initio Simulation
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