Mechanistic Insight into Decomposition of 2H-Azirines: Electronic Structure Calculations and Dynamics Simulations

2014 ◽  
Vol 119 (1) ◽  
pp. 67-78 ◽  
Author(s):  
Ye Liu ◽  
Peijie Guan ◽  
Yating Wang ◽  
Lihong Liu ◽  
Jun Cao
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Mechanistic Insight ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Insight Into

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.

scholarly journals New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations

2014 ◽  
Vol 16 (7) ◽  
pp. 3122-3133 ◽  
Author(s):  
Matthieu Sala ◽  
Oliver M. Kirkby ◽  
Stéphane Guérin ◽  
Helen H. Fielding
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Excited States ◽  
Energy Landscape ◽  
Electronic Structure Calculations ◽  
Relaxation Dynamics ◽  
Potential Energy Landscape ◽  
Structure Calculations ◽  
Insight Into

New insight into the nonadiabatic relaxation dynamics of aniline following excitation to its first three singlet excited states, 11ππ*, 11π3s/πσ* and 21ππ*.

A Molecular-Level Mechanism of the Biological N2 Fixation

2019 ◽  
Author(s):  
Vanessa Jane Bukas ◽  
Jens Kehlet Nørskov
Keyword(s):  
Electronic Structure ◽  
N2 Fixation ◽  
Molecular Level ◽  
Electronic Structure Calculations ◽  
Atmospheric Nitrogen ◽  
Biological Fixation ◽  
Biological N2 Fixation ◽  
Electrochemical Processes ◽  
Structure Calculations ◽  
Insight Into

We present a detailed molecular-level mechanism for the biological fixation of atmospheric nitrogen into ammonia. The mechanism is based on a series of electronic structure calculations and provides insight into the key question of what it is that the enzyme does to enable selective N<sub>2</sub> reduction that cannot be mimicked by simple electrochemical processes.

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