Electronic properties of carbazole–fluorene–benzothiadiazole compounds revealed by time resolved spectroscopy and quantum chemistry calculations

2012 ◽  
Vol 404 ◽  
pp. 82-87 ◽  
Author(s):  
R. Karpicz ◽  
S. Puzinas ◽  
J. Sulskus ◽  
S. Malickaja ◽  
S. Grigalevicius ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Quantum Chemistry Calculations

Spin mixed charge transfer states of iridium complex Ir(ppy)3: transient absorption and time-resolved photoluminescence

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34094-34099 ◽  
Author(s):  
Mohan Singh Mehata ◽  
Yang Yang ◽  
Zong-Jing Qu ◽  
Jun-Sheng Chen ◽  
Feng-Jiao Zhao ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Quantum Chemistry ◽  
Transient Absorption ◽  
Iridium Complex ◽  
Time Resolved ◽  
Ligand Charge Transfer ◽  
Quantum Chemistry Calculations ◽  
Time Resolved Photoluminescence

Transient absorption and time-resolved PL together with quantum chemistry calculations demonstrated the existence of multiple low-lying metal-to-ligand charge transfer states of Ir(ppy)3.

Electronic properties of indan-1,3-dione-carbazole-based compounds revealed by time resolved spectroscopy

2014 ◽  
Vol 105 ◽  
pp. 208-215 ◽  
Author(s):  
Renata Karpicz ◽  
Marytė Daškevičienė ◽  
Vytautas Getautis ◽  
Alytis Gruodis ◽  
Vidmantas Gulbinas
Keyword(s):  
Electronic Properties ◽  
Time Resolved ◽  
Time Resolved Spectroscopy

Structural evolution and electronic properties of CoSin− (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations

2019 ◽  
Vol 21 (11) ◽  
pp. 6207-6215 ◽  
Author(s):  
Bin Yang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Umar Farooq ◽  
Wei-Jun Zheng
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Structural Evolution ◽  
Experimental Measurements ◽  
Quantum Chemistry Calculations ◽  
Vertical Detachment Energy ◽  
Anion Photoelectron Spectroscopy

Experimental measurements and theoretical calculations show that CoSi10− has the highest vertical detachment energy among all the CoSin− (n = 3–12) clusters, implying CoSi10− has special stability.

scholarly journals Multiscale time-resolved fluorescence study of a glycogen phosphorylase inhibitor combined with quantum chemistry calculations

2019 ◽  
Vol 21 (14) ◽  
pp. 7685-7696 ◽  
Author(s):  
Valentin Maffeis ◽  
Konstantinos Mavreas ◽  
Filippo Monti ◽  
Michael Mamais ◽  
Thomas Gustavsson ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Glycogen Phosphorylase ◽  
Potent Inhibitor ◽  
Time Resolved Fluorescence ◽  
Fluorescence Study ◽  
Time Resolved ◽  
Quantum Chemistry Calculations ◽  
Glycogen Phosphorylase Inhibitor

A study of the first fluorescent potent inhibitor of glycogen phosphorylase showcases how emission is controlled by two independent rotations of two aromatic moieties.

scholarly journals Quantum-chemistry-aided ligand engineering for potential molecular switches: changing barriers to tune excited state lifetimes

2020 ◽  
Vol 56 (79) ◽  
pp. 11831-11834
Author(s):  
Dorottya Sárosiné Szemes ◽  
Tamás Keszthelyi ◽  
Mariann Papp ◽  
László Varga ◽  
György Vankó
Keyword(s):  
Excited State ◽  
Quantum Chemistry ◽  
Energy Barrier ◽  
Molecular Switches ◽  
Iron Complex ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Singlet States ◽  
Excited State Lifetimes

DFT predicts the ability to tune the energy barrier between the quintet and singlet states of an iron complex, and thus the quintet lifetime, with selected substituents on the ligand; this prediction is confirmed by time-resolved spectroscopy.

Quantum chemistry calculations of the growth patterns, simulated photoelectron spectra, and electronic properties of LaASil (A = Sc, Y, La; l ≤ 10) compounds and their anions

2021 ◽  
Author(s):  
Lu Jun ◽  
Lu Qinghua ◽  
Li Xiaojun
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Growth Patterns ◽  
Photoelectron Spectra ◽  
Quantum Chemistry Calculations

Growth patterns, simulated photoelectron spectroscopy, electronic properties of LaASil (A=Sc, Y, La, l ≤ 10), and their anions were obtained using the PBE method of quantum chemistry calculations and unprejudiced...

scholarly journals Photophysical properties and fluorosolvatochromism of D–π–A thiophene based derivatives

RSC Advances ◽  
2020 ◽  
Vol 10 (71) ◽  
pp. 43459-43471
Author(s):  
Hussain A. Z. Sabek ◽  
Ahmed M. M. Alazaly ◽  
Dina Salah ◽  
Hesham S. Abdel-Samad ◽  
Mohamed A. Ismail ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Fluorescence Emission ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Solvation Models

Solvation-dependent photophysical properties of two push–pull thiophene-based compounds with donor–π–acceptor (D–π–A) structures were investigated using absorption, fluorescence emission and time resolved spectroscopy, and supported by different solvation models.

Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

2021 ◽  
Vol 9 (9) ◽  
pp. 3324-3333 ◽  
Author(s):  
Ke Zhao ◽  
Ömer H. Omar ◽  
Tahereh Nematiaram ◽  
Daniele Padula ◽  
Alessandro Troisi
Keyword(s):  
Virtual Screening ◽  
Quantum Chemistry ◽  
High Throughput ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Quantum Chemistry Calculations ◽  
Donor Acceptor ◽  
Molecular Semiconductors ◽  
High Throughput Virtual Screening

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database of 40 000 molecular semiconductors. Most of them are new and some do not belong to the class of donor–acceptor molecules.

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