Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity

2019 ◽  
Vol 21 (7) ◽  
pp. 3606-3614 ◽  
Author(s):  
Maria Gabriella Chiariello ◽  
Umberto Raucci ◽  
Federico Coppola ◽  
Nadia Rega
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Time Resolved ◽  
Anharmonic Coupling ◽  
New Time

We adopted excited state ab initio dynamics and a new time resolved vibrational analysis to unveil coupling between modes promoting photorelaxation.

scholarly journals The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics

2018 ◽  
Vol 9 (5) ◽  
pp. 1126-1135 ◽  
Author(s):  
Greta Donati ◽  
Alessio Petrone ◽  
Pasquale Caruso ◽  
Nadia Rega
Keyword(s):  
Excited State ◽  
Green Fluorescent Protein ◽  
Ab Initio ◽  
Frequency Domain ◽  
Fluorescent Protein ◽  
Vibrational Analysis ◽  
Time Resolved ◽  
Green Fluorescent ◽  
New Time

A new time-resolved vibrational analysis unveils the mechanism of an excited state proton shuttle in green fluorescent protein.

Understanding THz and IR Signals beneath Time-Resolved Fluorescence from Excited-State Ab Initio Dynamics

2014 ◽  
Vol 136 (42) ◽  
pp. 14866-14874 ◽  
Author(s):  
Alessio Petrone ◽  
Greta Donati ◽  
Pasquale Caruso ◽  
Nadia Rega
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Time Resolved Fluorescence ◽  
Time Resolved

Excited-state dissociation dynamics of phenol studied by a new time-resolved technique

2018 ◽  
Vol 148 (7) ◽  
pp. 074306 ◽  
Author(s):  
Yen-Cheng Lin ◽  
Chin Lee ◽  
Shih-Huang Lee ◽  
Yin-Yu Lee ◽  
Yuan T. Lee ◽  
...  
Keyword(s):  
Excited State ◽  
Time Resolved ◽  
Dissociation Dynamics ◽  
State Dissociation ◽  
New Time

Visualization and Manipulation of Molecular Motion in Solid State through Photo-Induced Clusteroluminescence

2019 ◽  
Author(s):  
Haoke Zhang ◽  
Lili Du ◽  
Lin Wang ◽  
Junkai Liu ◽  
Qing Wan ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Excited State ◽  
Solid State ◽  
Light Source ◽  
Molecular Motion ◽  
Molecular Machine ◽  
Conjugated Molecules ◽  
Time Resolved ◽  
Packing Structure ◽  
New Strategy

<p>Building molecular machine has long been a dream of scientists as it is expected to revolutionize many aspects of technology and medicine. Implementing the solid-state molecular motion is the prerequisite for a practical molecular machine. However, few works on solid-state molecular motion have been reported and it is almost impossible to “see” the motion even if it happens. Here the light-driven molecular motion in solid state is discovered in two non-conjugated molecules <i>s</i>-DPE and <i>s</i>-DPE-TM, resulting in the formation of excited-state though-space complex (ESTSC). Meanwhile, the newly formed ESTSC generates an abnormal visible emission which is termed as clusteroluminescence. Notably, the original packing structure can recover from ESTSC when the light source is removed. These processes have been confirmed by time-resolved spectroscopy and quantum mechanics calculation. This work provides a new strategy to manipulate and “see” solid-state molecular motion and gains new insights into the mechanistic picture of clusteroluminescence.<br></p>

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