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.

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.

scholarly journals Flexible and Responsive Nature of 2D Layered Conductive Metal-Organic Frameworks Determine Their Catalytic Activity in Oxidative Dehydrogenation of Propane

2020 ◽  
Author(s):  
Mohammad R. Momeni ◽  
Zeyu Zhang ◽  
Farnaz A. Shakib
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Active Sites ◽  
Metal Organic Framework ◽  
Electronic Structure Calculations ◽  
Electronic Structure Methods ◽  
Catalytically Active ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Structure Calculations

A multi-faceted approach is introduced for investigating the effects of intrinsic and guest(water)-induced structural transformations/deformations and heterogeneity on catalytic activity of the 2D π-stacked layered Co3(HTTP)2, HTTP = hexathiotriphenylene, metal-organic framework. Through comprehensive molecular dynamics simulations coupled with periodic and cluster electronic structure calculations, we uncover a complex array of catalytically active sites in 2D Co3(HTTP)2 MOF which would have been entirely missed if conventional static electronic structure methods were to be employed.

scholarly journals Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS2

2019 ◽  
Vol 21 (26) ◽  
pp. 14226-14237
Author(s):  
Darren Bellshaw ◽  
Russell S. Minns ◽  
Adam Kirrander
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Dynamics Simulations ◽  
Structure Calculations

The choice of ab initio electronic structure method is an important factor in determining the fidelity of nonadiabatic dynamics simulations.

scholarly journals Flexible and Responsive Nature of 2D Layered Conductive Metal-Organic Frameworks Determine Their Catalytic Activity in Oxidative Dehydrogenation of Propane

2020 ◽  
Author(s):  
Mohammad R. Momeni ◽  
Zeyu Zhang ◽  
Farnaz A. Shakib
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Active Sites ◽  
Metal Organic Framework ◽  
Electronic Structure Calculations ◽  
Electronic Structure Methods ◽  
Catalytically Active ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Structure Calculations

A multi-faceted approach is introduced for investigating the effects of intrinsic and guest(water)-induced structural transformations/deformations and heterogeneity on catalytic activity of the 2D π-stacked layered Co3(HTTP)2, HTTP = hexathiotriphenylene, metal-organic framework. Through comprehensive molecular dynamics simulations coupled with periodic and cluster electronic structure calculations, we uncover a complex array of catalytically active sites in 2D Co3(HTTP)2 MOF which would have been entirely missed if conventional static electronic structure methods were to be employed.

Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods

2017 ◽  
Vol 19 (29) ◽  
pp. 19168-19177 ◽  
Author(s):  
Deping Hu ◽  
Yan Fang Liu ◽  
Andrzej L. Sobolewski ◽  
Zhenggang Lan
Keyword(s):  
Electronic Structure ◽  
Dynamics Simulation ◽  
Nonadiabatic Dynamics ◽  
Electronic Structure Methods ◽  
Reaction Channels ◽  
Dynamics Simulations

Different reaction channels are obtained in the nonadiabatic dynamics simulations of isocytosine at CASSCF and ADC(2) levels.

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