Internal conversion and intersystem crossing in α,β-enones: a combination of electronic structure calculations and dynamics simulations

2016 ◽  
Vol 18 (9) ◽  
pp. 6931-6945 ◽  
Author(s):  
Jun Cao ◽  
Zhi-Zhong Xie
Keyword(s):  
Electronic Structure ◽  
Internal Conversion ◽  
Electronic Structure Calculations ◽  
Intersystem Crossing ◽  
Geometrical Constraint ◽  
Spin Orbital ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Spin Orbital Coupling

The geometrical constraint of the ring gives rise to a smaller spin–orbital coupling in the singlet–triplet crossing region, resulting in a lower intersystem crossing rate.

Photophysics of Auramine-O: electronic structure calculations and nonadiabatic dynamics simulations

2016 ◽  
Vol 18 (1) ◽  
pp. 403-413 ◽  
Author(s):  
Bin-Bin Xie ◽  
Shu-Hua Xia ◽  
Xue-Ping Chang ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Auramine O ◽  
Dynamics Simulations ◽  
Structure Calculations

Sequential vs. concerted S1 relaxation pathways.

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

2018 ◽  
Vol 20 (9) ◽  
pp. 6524-6532 ◽  
Author(s):  
Meng Che ◽  
Yuan-Jun Gao ◽  
Yan Zhang ◽  
Shu-Hua Xia ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Dynamics Simulations ◽  
Structure Calculations

Pigment Yellow 101 (PY101) is widely used as a typical pigment due to its excellent excited-state properties.

Photochemical mechanism of 1,5-benzodiazepin-2-one: electronic structure calculations and nonadiabatic surface-hopping dynamics simulations

2019 ◽  
Vol 21 (19) ◽  
pp. 10086-10094 ◽  
Author(s):  
Shu-Hua Xia ◽  
Meng Che ◽  
Yan Liu ◽  
Yan Zhang ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Surface Hopping ◽  
Dynamics Simulations ◽  
Structure Calculations

The photochemical mechanism of 1,5-benzodiazepin-2-one is studied by combined static electronic structure calculations and nonadiabatic surface-hopping dynamics simulations.

Combining Meyer–Miller Hamiltonian with electronic structure methods for on-the-fly nonadiabatic dynamics simulations: implementation and application

2019 ◽  
Vol 21 (31) ◽  
pp. 17109-17117 ◽  
Author(s):  
Diandong Tang ◽  
Wei-Hai Fang ◽  
Lin Shen ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Structure Calculations

The MM/SQC method combined with electronic structure calculations at the level of OM2/MRCI and on-the-fly nonadiabatic dynamics simulations.

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