Logo: to the web site of Uppsala University

uu.sePublications from Uppsala University
Change search
Refine search result
1 - 5 of 5
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Rows per page
  • 5
  • 10
  • 20
  • 50
  • 100
  • 250
Sort
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
Select
The maximal number of hits you can export is 250. When you want to export more records please use the Create feeds function.
  • 1.
    Anithaa, V. S.
    et al.
    Bharathiar Univ, Dept Phys, Coimbatore 641046, India..
    Suresh, Rahul
    Siberian Fed Univ, Int Res Ctr Spect & Quantum Chem IRC SQC, 79 Svobodny pr, Krasnoyarsk 660041, Russia..
    Kuklin, Artem V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Vijayakumar, S.
    Bharathiar Univ, Dept Med Phys, Coimbatore 641046, India..
    Adsorption of volatile organic compounds on pristine and defected nanographene2022In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 1211, article id 113664Article in journal (Refereed)
    Abstract [en]

    Adsorption of volatile organic compounds (VOCs) which are a class of air pollutants affecting the environment and human health is considered as the favourable technology for enrichment, separation and utilization of VOCs. In the present work, the adsorption properties of air polluting carbocyclic and heterocyclic VOCs such as toluene, p-xylene and indole onto pristine/defected nanographene (with and without dopants) are investigated using density functional theory (DFT). Adsorption of indole is higher (-0.544 to -1.786 eV) in pristine/defected nanographene (with and without dopant) than p-xylene and toluene. The reactivity of defect on adsorption of VOCs is found high for indole with defected nanographene (DG) and toluene with DG-N indicating the influence of sheet type for adsorption rely on the type of the VOCs adsorbate. The charge transfer and type of interaction between the sheet and VOCs are interpreted using Hirshfeld charge analysis, QTAIM and RDG analysis. The influence of VOCs adsorption is high on the electronegativity and electrophilicity index of the pristine/defected nanographene whereas energy gap and hardness show less influence. The noticeable changes in the TDOS and energy gap on adsorption of VOCs with respect to the type of sheet infers that the doped defected sheet have high affinity than the pristine sheet moreover, the suitable sheet for adsorption of VOCs depends on the type of VOCs adsorbate.

  • 2.
    Braida, Benoit
    et al.
    UPMC Univ Paris 06, Sorbonne Univ, CNRS, Lab Chim Theor, Cc 137-4,Pl Jussieu F, F-75252 Paris 05, France..
    Kamerlin, Shina C. Lynn
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology.
    Preface2017In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 1116, no SI, p. 1-1Article in journal (Other academic)
    Download full text (pdf)
    fulltext
  • 3.
    de Araujo, Luis O.
    et al.
    Univ Tecnol Fed Parana, Grad Program Chem, Curitiba, PR, Brazil..
    Neto, Alfredo L.
    Univ Tecnol Fed Parana, Grad Program Chem, Curitiba, PR, Brazil..
    Scalon, Lucas
    Univ Estadual Campinas, Grad Program Chem, Campinas, SP, Brazil..
    Rodrigues, Paula C.
    Univ Tecnol Fed Parana, Grad Program Chem, Curitiba, PR, Brazil..
    Floriano, Joao B.
    Univ Tecnol Fed Parana, Grad Program Chem, Curitiba, PR, Brazil..
    Araujo, Moyses
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Uppsala Univ, Mat Theory Div, Dept Phys & Astron, Angstrom Lab, S-75120 Uppsala, Sweden.;Karlstad Univ, Dept Engn & Phys, S-65188 Karlstad, Sweden..
    Marchiori, Cleber F. N.
    Karlstad Univ, Dept Engn & Phys, S-65188 Karlstad, Sweden..
    Barreto, Rafael C.
    Univ Tecnol Fed Parana, Ctr Sci & Technol Comp, Curitiba, PR, Brazil..
    A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV?vis spectra2021In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 1197, article id 113116Article in journal (Refereed)
    Abstract [en]

    A new CBD-CC-E spectral similarity scale is proposed to optimize computer-simulated UV?vis spectra. The scale was tested using the S1?S0 spectrum of the dithienyl-diketopyrrolopyrrole molecule (DPP2T), an important building block for manufacturing materials for optoelectronic applications. Our results indicate that the spectrum calculated at M06/6-311++G(d,p) level was the one that best reproduced the intensity and shape features of the experimental spectrum, while CAM-B3LYP/6-311++G(d,p) was the one that best reproduced the energy. The CBD-CC-E scale makes the comparison between computer-simulated and experimental spectra statistically based, allowing a systematic and automated choice of the theory level whose calculated spectrum best reproduces the shape, intensity or energy of the experimental UV?vis spectrum.

  • 4. Roca-Sanjuán, Daniel
    et al.
    Fernández Galván, Ignacio
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Giussani, Angelo
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin2014In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 1040-1041, p. 230-236Article in journal (Refereed)
    Abstract [en]

    Belonging to the family of pterins, which are common chromophores in several bio-organisms, xanthopterin has been shown experimentally (Plotkin et al., 2010) to have the ability of acting as a light-harvesting molecule. In the present study, multiconfigurational second-order perturbation theory is used to determine the stability of distinct amino/imino and lactam/lactim tautomers and the absorption and emission spectroscopic characteristics, electron donor and acceptor properties and the electron and charge transfer efficiencies via π-stacking. The lactam–lactam form 3H5H (and in a lesser extent 1H5H) is predicted to have the most appropriate intrinsic characteristics for the light-harvesting properties of xanthopterin, since it is the most stable isomer predicted for the gas phase and estimated for polar environments, absorbs solar light at longer wave lengths, has relatively low donor properties and the presence of the keto groups, instead of enol, increases the efficiency for energy transfer through excimer-like interactions.

  • 5.
    Yadav, Manoj Kumar
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Nepal Acad Sci & Technol, Unit Phys Sci, Khumaltar, Lalitpur, Nepal..
    Vovusha, Hakkim
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. King Abdullah Univ Sci & Technol, Phys Sci & Engn PSE Div, Thuwal, Saudi Arabia..
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface2016In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 1090, p. 165-170Article in journal (Refereed)
    Abstract [en]

    The adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO(100) surface has been studied employing density functional theory. It is found that all these transition metals (TM) on MgO(100) surface are capable of adsorbing dinitrogen (N-2), however there is no dissociative adsorption of N-2 on single transition metal dopant. When two TM atoms are doped on MgO(100) surface, dissociative adsorption of dinitrogen occurs in all the three cases. Whether the dissociation is spontaneous or is it associated with activation barrier depends on the orientation of N-2 molecule approaching the dopant site.

1 - 5 of 5
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf