Works matching DE "TIME-dependent density functional theory"
Results: 898
Time‐Dependent Density Functional Theory, AIM Analysis, NLO, and Thermodynamic Properties of Propofol and Adsorption Effects of Propofol Drug over Carbon Nanotube (C56H16) as the Factor of Drug Delivery System.
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- Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202100451
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Investigating spectroscopy and optical responses in azo and non-azo polymeric compounds: a theoretical approach.
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- Optical & Quantum Electronics, 2025, v. 57, n. 1, p. 1, doi. 10.1007/s11082-024-07502-4
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Enhanced sensing performance of carboxymethyl cellulose sodium to hydrogen sulphide gas and methylene blue dye by constructing CuO@ZnO core/shell heterostructure: A DFT/TD-DFT study.
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- Optical & Quantum Electronics, 2024, v. 56, n. 3, p. 1, doi. 10.1007/s11082-023-05942-y
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Theoretical investigation of NLO and spectroscopic properties of halogenated aniline.
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- Optical & Quantum Electronics, 2023, v. 55, n. 10, p. 1, doi. 10.1007/s11082-023-05132-w
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Investigation of the electronic and optical activity of halogen-substituted 2-nitrotoulene by density functional theory.
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- Optical & Quantum Electronics, 2023, v. 55, n. 4, p. 1, doi. 10.1007/s11082-023-04569-3
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Computational study of non-linear optical and electrical properties of 1,3-dinitropyrene.
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- Optical & Quantum Electronics, 2023, v. 55, n. 1, p. 1, doi. 10.1007/s11082-022-04371-7
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Rational design of dithieno[2,3-D:2ʹ,3ʹ-Dʹ]-benzo[1,2-B:4,5-Bʹ] dithiophene based small molecule donor for plausible performance organic solar cell.
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- Optical & Quantum Electronics, 2023, v. 55, n. 1, p. 1, doi. 10.1007/s11082-022-04240-3
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A TD-DFT study of optical properties of TiSiO<sub>4</sub> clusters.
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- Optical & Quantum Electronics, 2023, v. 55, n. 1, p. 1, doi. 10.1007/s11082-022-04111-x
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Drafting novel N-phenylnaphthalen-1-amine-based dyes for designing highly proficient organic solar cells: theoretical investigation of the π-linker influence on photovoltaic properties.
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- Optical & Quantum Electronics, 2022, v. 54, n. 2, p. 1, doi. 10.1007/s11082-021-03503-9
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Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-furan derivatives: a density functional calculation.
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- Optical & Quantum Electronics, 2021, v. 53, n. 5, p. 1, doi. 10.1007/s11082-021-02947-3
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Spirofluorene based small molecules as an alternative to traditional non-fullerene acceptors for organic solar cells.
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- Optical & Quantum Electronics, 2021, v. 53, n. 5, p. 1, doi. 10.1007/s11082-020-02672-3
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Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaics.
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- Optical & Quantum Electronics, 2020, v. 52, n. 11, p. N.PAG, doi. 10.1007/s11082-020-02600-5
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ST-segment category at acute presentation is associated with the time course of coronary artery disease progression in patients with acute coronary syndromes.
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- Heart & Vessels, 2017, v. 32, n. 6, p. 644, doi. 10.1007/s00380-016-0917-8
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Exploring the photophysical properties of iridium (III) complexes using TDDFT: a comprehensive study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03169-y
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Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03152-7
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Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03054-0
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Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 9, p. 1, doi. 10.1007/s00214-023-03028-2
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Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03005-9
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Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02950-1
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Quest of new molecular frameworks for photoinduced carbon monoxide-releasing molecules: a computational prospective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 12, p. 1, doi. 10.1007/s00214-022-02937-y
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The fluorescence mechanism of a probe based on benzothiazole group to detect HClO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02919-0
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Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 9, p. 1, doi. 10.1007/s00214-022-02903-8
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Elaborating the mechanism of a highly selective fluorescent 'turn-on' probe to detect the group IIIA ions: a detailed time-dependent density functional theory study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02892-8
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Charge transfer excitations and constrained density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-021-02860-8
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Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-022-02866-w
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Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 12, p. 1, doi. 10.1007/s00214-021-02855-5
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A global analysis of excited states: the global transition contribution grids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 12, p. 1, doi. 10.1007/s00214-021-02854-6
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Reliability and performances of real-time time-dependent auxiliary density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02819-9
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Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02808-y
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Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02697-7
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Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02690-0
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A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02647-3
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Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-phenylene derivatives: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02623-x
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DFT/TDDFT investigation on the structural and optical properties of Au13L clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02587-y
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Theoretical research on the photophysical properties of two series of iridium(III) complexes with β-ketoiminate and N,N′-diisopropylbenzamidinate ancillary ligands.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2572-5
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DFT/TDDFT investigation on the D–π–A type molecule probes 4-(5-R-thiophen-2-yl)-2-isobutyl-2H-[1,2,3]triazolo[4,5-e][1,2,4] triazolo[1,5-a]pyrimidines: fluorescence sensing mechanism and roles of weak interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2520-4
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Excited state intramolecular proton transfer via different size of hydrogen bond ring: a theoretical insight.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 12, p. N.PAG, doi. 10.1007/s00214-019-2512-4
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On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2496-0
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A DFT and TD-DFT study of ESIPT-mediated NLO switching and UV absorption by 2-(2′-hydroxy-5′-methylphenyl)benzotriazole.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2488-0
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Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2471-9
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Enhanced luminescence efficiency of structurally tailored new coumarin-based heterocyclic organic materials: a DFT/TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2448-8
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Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2324-y
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DFT and TD-DFT design of small π-conjugated molecules with narrow band gap and high efficiency for organic solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2321-1
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Simple computational screening of potential singlet fission molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2290-4
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Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 12, p. 1, doi. 10.1007/s00214-016-2011-9
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Quantum chemical study of the effect of π-bridge on the optical and electronic properties of sensitizers for DSSCs incorporating dioxythiophene and thiophene units.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1989-3
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The ground and excited states of HBrO2 [HOOBr, HOBrO, and HBr(O)O] and HBrO3 (HOOOBr and HOOBrO) isomers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1931-8
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The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1899-4
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Experimental and density functional study on electronic structure and electronic circular dichroism of the phenylpyrazole insecticides enantiomers and the probable chiral catabolites.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1892-y
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Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1888-7
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