scholarly journals GW/BSE Nonadiabatic Dynamics Simulations on Excited-State Relaxation Processes of Zinc Phthalocyanine-Fullerene Dyads: Roles of Bridging Chemical Bonds

2021 ◽  
Keyword(s):  
Excited State ◽  
Zinc Phthalocyanine ◽  
Relaxation Processes ◽  
Chemical Bonds ◽  
Nonadiabatic Dynamics ◽  
Dynamics Simulations

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.

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine

2012 ◽  
Vol 137 (22) ◽  
pp. 22A503 ◽  
Author(s):  
Mario Barbatti ◽  
Zhenggang Lan ◽  
Rachel Crespo-Otero ◽  
Jaroslaw J. Szymczak ◽  
Hans Lischka ◽  
...  
Keyword(s):  
Excited State ◽  
Critical Appraisal ◽  
Nonadiabatic Dynamics ◽  
Dynamics Simulations

scholarly journals Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations

2015 ◽  
Vol 17 (15) ◽  
pp. 9687-9697 ◽  
Author(s):  
Shu-Hua Xia ◽  
Bin-Bin Xie ◽  
Qiu Fang ◽  
Ganglong Cui ◽  
Walter Thiel
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Dynamics Simulations

The combined electronic structure computations and nonadiabatic dynamics simulations show that excited-state intramolecular proton transfer to carbon atoms can be ultrafast.

scholarly journals Photoinduced electron-driven proton transfer from water to an N-heterocyclic chromophore: nonadiabatic dynamics studies for pyridine–water clusters

2019 ◽  
Vol 21 (26) ◽  
pp. 14073-14079 ◽  
Author(s):  
Xiaojuan Pang ◽  
Chenwei Jiang ◽  
Weiwei Xie ◽  
Wolfgang Domcke
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Gas Phase ◽  
Water Splitting ◽  
Water Clusters ◽  
Water Molecules ◽  
Nonadiabatic Dynamics ◽  
Excited State Dynamics ◽  
Dynamics Simulations

We performed the excited-state dynamics simulations for pyridine–water clusters and found the more water molecules involved in the cluster, the higher efficiency the water-splitting reaction has, which is qualitatively in consistent with a recent gas-phase experimental observations.

Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

2015 ◽  
Vol 17 (12) ◽  
pp. 7787-7799 ◽  
Author(s):  
Daniele Fazzi ◽  
Mario Barbatti ◽  
Walter Thiel
Keyword(s):  
Excited State ◽  
Relaxation Processes ◽  
Nonadiabatic Dynamics ◽  
Torsional Oscillations ◽  
Excited State Dynamics ◽  
Exciton Localization ◽  
Bond Stretching ◽  
Ring Puckering

Nonadiabatic excited-state dynamics reveal the exciton relaxation processes in oligothiophenes. Ultrafast deactivation and exciton localization are predicted to occur within 200 fs, involving bond stretching, ring puckering, and torsional oscillations.

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

2021 ◽  
Vol 23 (14) ◽  
pp. 8525-8540
Author(s):  
Mudong Feng ◽  
Michael K. Gilson
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Ground State ◽  
Molecular Motors ◽  
Motor Performance ◽  
Molecular Simulations ◽  
Mechanistic Analysis ◽  
Dynamics Simulations ◽  
Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

scholarly journals X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Valeriu Scutelnic ◽  
Shota Tsuru ◽  
Mátyás Pápai ◽  
Zheyue Yang ◽  
Michael Epshtein ◽  
...  
Keyword(s):  
Electronic Excitation ◽  
Transient Absorption ◽  
Transient Absorption Spectroscopy ◽  
Electronic Relaxation ◽  
Nonadiabatic Dynamics ◽  
X Ray ◽  
Organic Chromophores ◽  
Dynamics Simulations ◽  
X Ray Absorption ◽  
Structure Calculations

AbstractElectronic relaxation in organic chromophores often proceeds via states not directly accessible by photoexcitation. We report on the photoinduced dynamics of pyrazine that involves such states, excited by a 267 nm laser and probed with X-ray transient absorption spectroscopy in a table-top setup. In addition to the previously characterized 1B2u (ππ*) (S2) and 1B3u (nπ*) (S1) states, the participation of the optically dark 1Au (nπ*) state is assigned by a combination of experimental X-ray core-to-valence spectroscopy, electronic structure calculations, nonadiabatic dynamics simulations, and X-ray spectral computations. Despite 1Au (nπ*) and 1B3u (nπ*) states having similar energies at relaxed geometry, their X-ray absorption spectra differ largely in transition energy and oscillator strength. The 1Au (nπ*) state is populated in 200 ± 50 femtoseconds after electronic excitation and plays a key role in the relaxation of pyrazine to the ground state.

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.

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