scholarly journals Understanding Hyperporphyrin Spectra: TDDFT Calculations on Diprotonated Tetrakis(p-aminophenyl)porphyrin

2021 ◽  
Author(s):  
Jeanet Conradie ◽  
Carl C. Wamser ◽  
Abhik Ghosh
Keyword(s):  
Tddft Calculations

scholarly journals Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics

ACS Omega ◽  
2021 ◽  
Vol 6 (3) ◽  
pp. 2001-2024
Author(s):  
Shuo Ma ◽  
Yingjin Ma ◽  
Baohua Zhang ◽  
Yingqi Tian ◽  
Zhong Jin
Keyword(s):  
Machine Learning ◽  
Computational Time ◽  
Tddft Calculations ◽  
Forecasting System

How big is big? Separation by conventional methods, X-ray and electronic structures of positional isomers of bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex

2016 ◽  
Vol 20 (01n04) ◽  
pp. 337-351 ◽  
Author(s):  
Derrick R. Anderson ◽  
Pavlo V. Solntsev ◽  
Hannah M. Rhoda ◽  
Victor N. Nemykin
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Positional Isomers ◽  
Excitation Energies ◽  
Functional Theory ◽  
X Ray ◽  
Vertical Excitation ◽  
X Ray Crystallography ◽  
Tddft Calculations ◽  
Insight Into

A presence of bulky 2,6-di-iso-propylphenoxy groups in bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex allows separation of two individual positional isomers and a mixture of the remaining two isomers using conventional chromatography. X-ray structures of “[Formula: see text]” and “[Formula: see text]” isomers were confimed by X-ray crystallography. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations of each individual positional isomer allowed insight into their electronic structures and vertical excitation energies, which were correlated with the experimental UV-vis and MCD spectra.

Monitoring the intramolecular charge transfer process in the Z907 solar cell sensitizer: a transient Vis and IR spectroscopy and ab initio investigation

2015 ◽  
Vol 17 (33) ◽  
pp. 21594-21604 ◽  
Author(s):  
Nicolò Azzaroli ◽  
Maria Grazia Lobello ◽  
Andrea Lapini ◽  
Alessandro Iagatti ◽  
Laura Bussotti ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Solar Cell ◽  
Ir Spectroscopy ◽  
Ab Initio ◽  
Transfer Process ◽  
Intramolecular Charge Transfer ◽  
Charge Transfer Process ◽  
Tddft Calculations ◽  
Semiconductor Substrates

The excited state dynamics of Z907 in solution and on semiconductor substrates has been studied with ultrafast UV/Vis and IR spectroscopy and DFT/TDDFT calculations.

Theoretical design of three-dimensional non-fullerene acceptor materials based on an arylenediimide unit towards high efficiency organic solar cells

2017 ◽  
Vol 41 (10) ◽  
pp. 3857-3864 ◽  
Author(s):  
Qing-Qing Pan ◽  
Shuang-Bao Li ◽  
Yong Wu ◽  
Ji Zhang ◽  
Hai-Bin Li ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
High Performance ◽  
High Efficiency ◽  
Three Dimensional ◽  
Tddft Calculations ◽  
Theoretical Design ◽  
Organic Acceptor ◽  
Dft And Tddft Calculations

DFT and TDDFT calculations were performed to search for high-performance non-fullerene organic acceptor materials in organic solar cells.

scholarly journals Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 26852-26864 ◽  
Author(s):  
Zheng Pei ◽  
Junjie Yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Tddft Calculations ◽  
Density Analysis ◽  
Dependent Density

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.

A phenyl-removal strategy for accessing an efficient dual-state emitter in the red/NIR region guided by TDDFT calculations

2020 ◽  
Vol 8 (39) ◽  
pp. 13621-13626
Author(s):  
Guomin Xia ◽  
Qingqing Shao ◽  
Kangli Liang ◽  
Yigang Wang ◽  
Lixia Jiang ◽  
...  
Keyword(s):  
Squaraine Dyes ◽  
Tddft Calculations ◽  
Nir Emission

We report here a phenyl-removal strategy in TPE-merged squaraine dyes for accessing intense red/NIR emission in both solution and crystalline states, guided by in-depth TDDFT calculations.

The excited state dipole moments of betaine pyridinium investigated by an innovative solvatochromic analysis and TDDFT calculations

2011 ◽  
Vol 13 (29) ◽  
pp. 13185 ◽  
Author(s):  
Zuzanna Pawlowska ◽  
Aude Lietard ◽  
Stéphane Aloïse ◽  
Michel Sliwa ◽  
Abdenacer Idrissi ◽  
...  
Keyword(s):  
Excited State ◽  
Dipole Moments ◽  
Tddft Calculations ◽  
Excited State Dipole Moments
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