Jan Franz - Publications - Bridge of Knowledge

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Year 2024
  • BASECOL2023 scientific content
    Publication
    • M. L. Dubernet
    • C. Boursier
    • O. Denis-Alpizar
    • Y. Ba
    • N. Moreau
    • C. M. Zwölf
    • M. Amor
    • D. Babikov
    • N. Balakrishnan
    • C. Balança... and 45 others

    - ASTRONOMY & ASTROPHYSICS - Year 2024

    Context. The global context of making numerous data produced by researchers available requires collecting and organising the data, assigning meaningful metadata, and presenting the data in a meaningful and homogeneous way. The BASECOL database, which collects inelastic rate coefficients for application to the interstellar medium and to circumstellar and cometary atmospheres, meets those requirements. Aims. We aim to present the...

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Year 2023
Year 2021
Year 2020
Year 2019
  • Low-energy positron scattering from gas-phase benzene
    Publication

    In this paper we are presenting calculations of the elastic cross section of positrons with gas-phase benzene for the energy range from 0.25 eV to 9.0 eV. The calculations are done with the molecular R-matrix method for positron-scattering from poly-atomic molecules using a scaling factor to scale the electron-positron interaction. The scaling factor influences the position of the poles of the R-matrix. We adjust the scaling factor...

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Year 2017
Year 2016
  • Do positrons measure atomic and molecular diameters?
    Publication

    - EUROPEAN PHYSICAL JOURNAL D - Year 2016

    We report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...

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  • Interactions of positrons with atoms and molecules
    Publication

    - Year 2016

    The positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...

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Year 2015
Year 2014
  • Low-energy positron scattering from DNA nucleobases: the effects from permanent dipoles
    Publication

    - EUROPEAN PHYSICAL JOURNAL D - Year 2014

    Ab initio quantum calculations for low-energy positron scattering from gas-phase isolated molecular nucleobases which are part of the DNA structure are presented and discussed over the range of 1 eV to 25 eV. The calculations report the integral cross sections (ICSs) and the momentum-transfer cross sections (MTCSs) for Adenine, Guanine, Thymine and Cytosine. The calculations show very clearly the important role of the dominant...

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  • Low-energy positron scattering from gas-phase uracil
    Publication

    - EUROPEAN PHYSICAL JOURNAL D - Year 2014

    Quantum scattering calculations are presented for the interaction of low energy positrons with the uracil molecule, an important component of biological systems. The rotational elastic and inelastic cross sections and vibrational inelastic cross sections are reported and compared with existing experiments, indicating a general trend of the cross sections different from the experimental findings and in line with what should be expected...

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Year 2013
Year 2012
Year 2011
Year 2009
  • Computed vibrational excitation ofCF4by low-energy electrons and positrons: Comparing calculations and experiments
    Publication
    • J. Franz
    • I. Baccarelli
    • S. Caprasecca
    • F. Gianturco

    - PHYSICAL REVIEW A - Year 2009

    Quantum calculations for the excitation of the asymmetric modes of the CF4 target gas, ν3 and ν4, by impact of low-energy electrons and positrons are carried out in the energy range around 1 eV and are compared with recent experimental findings. The similarities and differences between the two types of projectiles, and the two different modes, are analyzed and discussed vis à vis the present accord with the experimental results.

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  • Production of singlet oxygen atoms by photodissociation of oxywater
    Publication

    - JOURNAL OF CHEMICAL PHYSICS - Year 2009

    Quantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...

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Year 2008
Year 2007
Year 2006
Year 2005
  • Ab Initio Study of the Electronic Spectrum of 7-Hydroxyquinoline
    Publication
    • J. Franz
    • S. Peyerimhoff
    • M. Hanrath
    • O. Kwon
    • D. Jang

    - CHEMISTRY LETTERS - Year 2005

    The electronic spectrum of 7-hydroxyquinoline has been studied by using ab initio Multi-State Multi-Reference Møller-Plesset Second-Order Perturbation Theory (MSMRMP2). The energy range up to 6.5 eV is taken into consideration. The lowest π–π* transition is calculated to have an energy of 3.65 eV in good agreement with experimental data. Several other π–π* transitions are predicted to have excitation energies of 4.93, 5.20, 5.47,...

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