Unraveling the internal conversion process within the Q-bands of a chlorophyll-like-system through surface-hopping molecular dynamics simulations

2021 ◽  
Vol 154 (9) ◽  
pp. 094110
Author(s):  
Mariagrazia Fortino ◽  
Elisabetta Collini ◽  
Julien Bloino ◽  
Alfonso Pedone
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Internal Conversion ◽  
Conversion Process ◽  
Surface Hopping ◽  
Dynamics Simulations

scholarly journals A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics

2016 ◽  
Vol 18 (39) ◽  
pp. 27170-27174 ◽  
Author(s):  
C. D. Rankine ◽  
J. P. F. Nunes ◽  
M. S. Robinson ◽  
P. D. Lane ◽  
D. A. Wann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Theoretical Investigation ◽  
Internal Conversion ◽  
Conversion Process ◽  
Absorption Of Light ◽  
Dynamics Simulations

Non-adiabatic multireference molecular dynamics simulations have revealed a motion in 1,2-dithiane that activates on absorption of light in the mid-UV and expedites the S1/S0 internal conversion process.

Reduced-dimensional surface hopping with offline–online computations

2021 ◽  
Author(s):  
Zachary Morrow ◽  
Hyuk-Yong Kwon ◽  
Carl Tim Kelley ◽  
Elena Jakubikova
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Potential Energy Surfaces ◽  
Energy Levels ◽  
Surface Hopping ◽  
Dynamics Simulations ◽  
Energy Surfaces ◽  
Nuclear Geometry ◽  
Dimensional Surface

Molecular dynamics simulations often classically evolve the nuclear geometry on adiabatic potential energy surfaces (PESs), punctuated by random hops between energy levels in regions of strong coupling, in an algorithm...

Trajectory surface hopping molecular dynamics simulations for retinal protonated Schiff-base photoisomerization

2021 ◽  
Author(s):  
Yuxiu Liu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Schiff Base ◽  
Quantum Yield ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Potential Energy Surfaces ◽  
Conical Intersection ◽  
Surface Hopping ◽  
Dynamics Simulations ◽  
Energy Surfaces

A global-switching trajectory surface hopping method on TDDFT potential energy surfaces has been used to simulate complex conical intersection networks and to predict photoproduct quantum yield distributions for a real RPSB system.

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