scholarly journals Acceleration schemes forab initiomolecular-dynamics simulations and electronic-structure calculations

1994 ◽  
Vol 50 (15) ◽  
pp. 10561-10573 ◽  
Author(s):  
F. Tassone ◽  
F. Mauri ◽  
R. Car
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Dynamics Simulations ◽  
Structure Calculations

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.

A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution

2018 ◽  
Vol 20 (46) ◽  
pp. 29399-29411 ◽  
Author(s):  
Wilver A. Muriel ◽  
Juan F. Botero-Cadavid ◽  
Carlos Cárdenas ◽  
William Rodríguez-Córdoba
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Excited State ◽  
Theoretical Study ◽  
Electronic Structure Calculations ◽  
Acetonitrile Solution ◽  
Td Dft ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Photoinduced Processes

The ultrafast photoinduced processes of salicylidene-2-anthrylamine (2-AntSA) in acetonitrile solution have been investigated using DFT/TD-DFT static electronic structure calculations and excited state ab initio molecular dynamics simulations.

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