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.

Conformational effects on vibronic spectra and excited state dynamics of 3-fluorobenzoic acid dimer

2004 ◽  
Vol 121 (11) ◽  
pp. 5261-5271 ◽  
Author(s):  
Chayan K. Nandi ◽  
Montu K. Hazra ◽  
Tapas Chakraborty
Keyword(s):  
Excited State ◽  
Excited State Dynamics ◽  
Vibronic Spectra ◽  
Conformational Effects

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.

Rational Design and Characterization of Direct Z-Scheme Photocatalyst for Overall Water Splitting from Excited State Dynamics Simulations

ACS Catalysis ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 1976-1983 ◽  
Author(s):  
Xianghong Niu ◽  
Xiaowan Bai ◽  
Zhaobo Zhou ◽  
Jinlan Wang
Keyword(s):  
Excited State ◽  
Water Splitting ◽  
Rational Design ◽  
Excited State Dynamics ◽  
Overall Water Splitting ◽  
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 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.

Direct Dynamics Simulations of the CH2 + O2 Reaction on the Ground- and Excited-State Singlet Surfaces

2019 ◽  
Vol 123 (20) ◽  
pp. 4360-4369 ◽  
Author(s):  
Sandhiya Lakshmanan ◽  
Subha Pratihar ◽  
William L. Hase
Keyword(s):  
Excited State ◽  
Direct Dynamics ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document