On the importance of excited state dynamic response electron correlation in polarizable embedding methods

2012 ◽  
Vol 33 (25) ◽  
pp. 2012-2022 ◽  
Author(s):  
Janus J. Eriksen ◽  
Stephan P. A. Sauer ◽  
Kurt V. Mikkelsen ◽  
Hans J. Aa. Jensen ◽  
Jacob Kongsted
Keyword(s):  
Excited State ◽  
Dynamic Response ◽  
Electron Correlation ◽  
State Dynamic ◽  
Embedding Methods ◽  
Excited State Dynamic ◽  
Polarizable Embedding

The role of the excited state dynamic of the antenna ligand in the lanthanide sensitization mechanism

2020 ◽  
Vol 49 (22) ◽  
pp. 7444-7450 ◽  
Author(s):  
María Joaquina Beltrán-Leiva ◽  
Eduardo Solis-Céspedes ◽  
Dayán Páez-Hernández
Keyword(s):  
Excited State ◽  
Lanthanide Complexes ◽  
Antenna Effect ◽  
State Dynamic ◽  
Antenna Ligand ◽  
Excited State Dynamic

A fragmentation scheme has been used to describe the photophysical phenomena associated with the antenna effect in organometallic lanthanide complexes. The theoretical protocol allows justifying the sensitization pathways.

Excited-State Dynamic Planarization of Cyclic Oligothiophenes in the Vicinity of a Ring-to-Linear Excitonic Behavioral Turning Point

2015 ◽  
Vol 127 (43) ◽  
pp. 12902-12906 ◽  
Author(s):  
Kyu Hyung Park ◽  
Pyosang Kim ◽  
Woojae Kim ◽  
Hideyuki Shimizu ◽  
Minwoo Han ◽  
...  
Keyword(s):  
Excited State ◽  
Turning Point ◽  
State Dynamic ◽  
Excited State Dynamic

scholarly journals Ground- and excited-state dynamic control of an anion receptor by hydrostatic pressure

2021 ◽  
Author(s):  
Tomokazu Kinoshita ◽  
Yohei Haketa ◽  
Hiromitsu Maeda ◽  
Gaku Fukuhara
Keyword(s):  
Excited State ◽  
Hydrostatic Pressure ◽  
Dynamic Control ◽  
Anion Receptor ◽  
State Dynamic ◽  
Excited State Dynamic

Hydrostatic pressure can control interactions of chiral countercations with helical receptors containing anions, causing remarkable chiroptical changes.

Excited-State Dynamic Planarization of Cyclic Oligothiophenes in the Vicinity of a Ring-to-Linear Excitonic Behavioral Turning Point

2015 ◽  
Vol 54 (43) ◽  
pp. 12711-12715 ◽  
Author(s):  
Kyu Hyung Park ◽  
Pyosang Kim ◽  
Woojae Kim ◽  
Hideyuki Shimizu ◽  
Minwoo Han ◽  
...  
Keyword(s):  
Excited State ◽  
Turning Point ◽  
State Dynamic ◽  
Excited State Dynamic

The Role of Linkers in the Excited-State Dynamic Planarization Processes of Macrocyclic Oligothiophene 12-Mers

2015 ◽  
Vol 6 (21) ◽  
pp. 4444-4450 ◽  
Author(s):  
Woojae Kim ◽  
Jooyoung Sung ◽  
Kyu Hyung Park ◽  
Hideyuki Shimizu ◽  
Mika Imamura ◽  
...  
Keyword(s):  
Excited State ◽  
State Dynamic ◽  
Excited State Dynamic

scholarly journals Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine

2021 ◽  
pp. 4339-4346
Author(s):  
Woojin Park ◽  
Seunghoon Lee ◽  
Miquel Huix-Rotllant ◽  
Michael Filatov ◽  
Cheol Ho Choi
Keyword(s):  
Excited State ◽  
Electron Correlation ◽  
Excited State Lifetime

scholarly journals Ultrafast and radiationless electronic excited state decay of uracil and thymine cations: computing the effects of dynamic electron correlation

2019 ◽  
Vol 21 (26) ◽  
pp. 14322-14330 ◽  
Author(s):  
Javier Segarra-Martí ◽  
Thierry Tran ◽  
Michael J. Bearpark
Keyword(s):  
Excited State ◽  
Excited States ◽  
Electron Correlation ◽  
Electronic Excited States ◽  
Electronic Excited State ◽  
State Decay ◽  
Radiationless Decay

In this article we characterise the radiationless decay of the first few electronic excited states of the cations of DNA/RNA nucleobases uracil and thymine, including the effects of dynamic electron correlation on energies and geometries (optimised with XMS-CASPT2).

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