Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02690-0
Abstract: The determination of optoelectronic properties for 15 pyrrole oligomers tagged with different donor and acceptor groups and their potential anti-corrosion properties were considered. Density functional theory and time-dependent density functional theory (DFT/TDDFT) calculations have been… read more here.
Keywords: dft tddft; study; anti corrosion; corrosion ... See more keywords
Are vinyl coupled furan derivatives better than vinyl coupled thiophene derivatives for optoelectronic applications? – Answers from DFT/TDDFT calculations
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.02.015
Abstract: Abstract In the present study, twenty three new vinyl coupled furan oligomers (VCFOs) and four already reported thiophene oligomer (VCTOs) have been investigated for potential optoelectronic properties using DFT/TDDFT calculations. Frontier molecular orbital analysis shows… read more here.
Keywords: coupled furan; tddft calculations; vinyl; dft tddft ... See more keywords
DFT/TDDFT in silico design of ullazine-derived D-π-A-π-A dye photosensitiser
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DOI: 10.1039/d3nj00519d
Abstract: A set of ullazine-derived D-π-A-π-A photosensitizers were considered and selected for the potential dye with the best performance via computational approaches. The designed dyes HJ1~HJ13, which originated from YZ7, were... read more here.
Keywords: silico design; tddft silico; design ullazine; derived dye ... See more keywords
DFT/TDDFT investigation on the photophysical properties of a series of phosphorescent cyclometalated complexes based on the benchmark complex FIrpic
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DOI: 10.1080/00268976.2017.1416200
Abstract: ABSTRACT The photophysical properties of four Ir(III) complexes have been investigated by means of the density functional theory/time-dependent density functional theory (DFT/TDDFT). The effect of the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption… read more here.
Keywords: dft tddft; investigation photophysical; phosphorescent; tddft investigation ... See more keywords
Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations
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DOI: 10.1515/psr-2019-0140
Abstract: Conformers of 3-halogenobenzaldehydes (3HB, halogen atom: F [3FB], Cl [3CB] and Br [3BB]) in the gas phase and solutions were studied using density functional theory (DFT) and time dependent density functional theory (TDDFT), B3LYP functional… read more here.
Keywords: dft tddft; halogenobenzaldehydes dft; spectroscopic properties; properties halogenobenzaldehydes ... See more keywords
The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues
Sign Up to like & getrecommendations! Published in 2021 at "Molecules"
DOI: 10.3390/molecules26061780
Abstract: The derivatives of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) are pivotal ingredients for a large number of functional, stimuli-responsive materials and therapeutic molecules based on their photophysical properties, and there is a urgent need to understand and predict their… read more here.
Keywords: dft tddft; excitation energies; tddft excitation; energies bodipys ... See more keywords