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zadetkov: 716
31.
  • Planar vs. twisted intramol... Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory
    GUIDO, Ciro A; MENNUCCI, Benedetta; JACQUEMIN, Denis ... Physical chemistry chemical physics : PCCP, 07/2010, Letnik: 12, Številka: 28
    Journal Article
    Recenzirano

    Using a time-dependent density functional theory approach and taking into account bulk solvent effects, we investigate the absorption and fluorescence spectra of Nile Red. In particular, we have ...
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Dostopno za: UL
32.
  • Intrinsic and Dynamical Rea... Intrinsic and Dynamical Reaction Pathways of an Excited State Proton Transfer
    Raucci, Umberto; Savarese, Marika; Adamo, Carlo ... The journal of physical chemistry. B, 02/2015, Letnik: 119, Številka: 6
    Journal Article
    Recenzirano

    The detailed knowledge of excited state proton transfer mechanisms in complex environments is of paramount importance in chemistry. However, the definition of an effective reaction coordinate and the ...
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Dostopno za: UL
33.
  • TD-DFT Vibronic Couplings i... TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes
    Jacquemin, Denis; Brémond, Eric; Planchat, Aurélien ... Journal of chemical theory and computation, 06/2011, Letnik: 7, Številka: 6
    Journal Article
    Recenzirano

    Vibrationally resolved absorption spectra of a series of anthraquinoidic dyes have been obtained with a polarizable continuum model time-dependent density functional theory approach. Firstly, we ...
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Dostopno za: UL
34.
  • The nature of vertical exci... The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes
    Le Bahers, Tangui; Brémond, Eric; Ciofini, Ilaria ... Physical chemistry chemical physics : PCCP, 01/2014, Letnik: 16, Številka: 28
    Journal Article
    Recenzirano

    Transition metal complexes, typically Ru-based complexes, are the most efficient dyes used in dye-sensitized solar cells. The absorption spectra of these molecules generally involve numerous ...
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Dostopno za: UL
35.
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36.
  • Exploring the Metric of Exc... Exploring the Metric of Excited State Proton Transfer Reactions
    Savarese, Marika; Netti, Paolo A; Adamo, Carlo ... The journal of physical chemistry. B, 12/2013, Letnik: 117, Številka: 50
    Journal Article
    Recenzirano

    The excited state proton transfer (ESPT) reaction taking place between 7-hydroxy-4-(trifluorometyl)coumarin and 1-methylimidazole, recently experimentally characterized, has been here considered as a ...
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Dostopno za: UL
37.
  • The ammonium nitrate and it... The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark
    CAGNINA, Stefania; ROTUREAU, Patricia; FAYET, Guillaume ... Physical chemistry chemical physics : PCCP, 01/2013, Letnik: 15, Številka: 26
    Journal Article
    Recenzirano

    The decomposition mechanism of ammonium nitrate in the gas phase was investigated and fully characterized by means of CBS-QB3 calculations. Five reaction channels were identified, leading to the ...
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Dostopno za: UL
38.
  • Basis set and functional ef... Basis set and functional effects on excited-state properties: Three bicyclic chromogens as working examples
    Jacquemin, Denis; Adamo, Carlo International journal of quantum chemistry, 5 May 2012, Letnik: 112, Številka: 9
    Journal Article
    Recenzirano

    We have computed, at the time‐department density functional theory, TD‐DFT level of approximation, the ground‐ and excited‐state properties of three typical chromophores, namely indole, coumarin, and ...
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39.
  • Oxidation mechanism of diet... Oxidation mechanism of diethyl ether: a complex process for a simple molecule
    DI TOMMASO, Stefania; ROTUREAU, Patricia; CRESCENZI, Orlando ... Physical chemistry chemical physics : PCCP, 01/2011, Letnik: 13, Številka: 32
    Journal Article
    Recenzirano

    A large number of organic compounds, such as ethers, spontaneously form unstable peroxides through a self-propagating process of autoxidation (peroxidation). Although the hazards of organic peroxides ...
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40.
  • Understanding the propertie... Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study
    Le Bras, Laura; Berthin, Roxanne; Hamdi, Ismaïl ... Physical chemistry chemical physics : PCCP, 04/2020, Letnik: 22, Številka: 13
    Journal Article
    Recenzirano

    A dithienylethene (DTE) photochromic compound functionalized by ureidopyrimidinone (UPy) quadruple hydrogen bonding blocks was synthesized by Takeshita and coworkers Takeshita et al. , Chem. Commun. ...
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zadetkov: 716

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