New developments in first-principles excited-state dynamics simulations: unveiling the solvent specificity of excited anionic cluster relaxation and electron solvation

2014 ◽  
Vol 41 (1-3) ◽  
pp. 156-167 ◽  
Author(s):  
Chun C. Mak ◽  
Gilles H. Peslherbe
Keyword(s):  
Excited State ◽  
First Principles ◽  
New Developments ◽  
Excited State Dynamics ◽  
Electron Solvation ◽  
Dynamics Simulations ◽  
Anionic Cluster

Electronic Relaxation and Dissociation Dynamics in Formaldehyde: Pump Wavelength Dependence

2021 ◽  
Author(s):  
Tomoyuki Endo ◽  
Simon Neville ◽  
Philippe Lassonde ◽  
Chen Qu ◽  
Hikaru Fujise ◽  
...  
Keyword(s):  
Excited State ◽  
First Principles ◽  
Wavelength Dependence ◽  
Pump Wavelength ◽  
Electronic Relaxation ◽  
Excited State Dynamics ◽  
Dissociation Dynamics

The effect of the incident UV pump wavelength on the subsequent excited state dynamics, elec- tronic relaxation, and ultimate dissociation of formaldehyde is studied using first principles simu- lation and...

Excited state dynamics and conformations of a Cu(ii)-phthalocyanine-perylenebisimide dyad

2017 ◽  
Vol 19 (33) ◽  
pp. 22169-22176 ◽  
Author(s):  
K. Wilma ◽  
T. Unger ◽  
S. Tuncel Kostakoğlu ◽  
M. Hollfelder ◽  
C. Hunger ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Excited State Dynamics ◽  
Donor Acceptor ◽  
Dynamics Simulations

We present a full characterisation of a new donor–acceptor CuPc-PBI-dyad using time-resolved spectroscopy as well as molecular dynamics simulations.

Ultrafast excited-state dynamics of isocytosine

2016 ◽  
Vol 18 (30) ◽  
pp. 20208-20218 ◽  
Author(s):  
Rafał Szabla ◽  
Robert W. Góra ◽  
Jiří Šponer
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Excited State Dynamics ◽  
Nonadiabatic Molecular Dynamics ◽  
Dynamics Simulations

Nonadiabatic molecular dynamics simulations elucidate the ultrafast photodeactivation mechanisms of alternative nucleobase isocytosine.

scholarly journals Unconventional two-step spin relaxation dynamics of [Re(CO)3(im)(phen)]+ in aqueous solution

2019 ◽  
Vol 10 (44) ◽  
pp. 10405-10411 ◽  
Author(s):  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Aqueous Solution ◽  
Excited State ◽  
Spin Relaxation ◽  
Intersystem Crossing ◽  
Relaxation Dynamics ◽  
Excited State Dynamics ◽  
Dynamics Simulations ◽  
Explicit Solvation

Full-dimensional excited-state dynamics simulations including explicit solvation show an unprecedented two-step intersystem crossing mechanism with electronic- and nuclear-driven components in [Re(CO)3(imidazole)(phenanthroline)]+.

scholarly journals On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer

2020 ◽  
Vol 22 (2) ◽  
pp. 748-757 ◽  
Author(s):  
Gianluca Levi ◽  
Elisa Biasin ◽  
Asmus O. Dohn ◽  
Hannes Jónsson
Keyword(s):  
Excited State ◽  
Excited State Dynamics ◽  
Direct Dynamics ◽  
Conformational Effects ◽  
Dynamics Simulations

QM/MM direct dynamics simulations in acetonitrile reveal the interplay between solvent and conformational effects in the photoinduced ultrafast flattening of a copper photosensitizer.

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.

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