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  • 1.
    Kokkonen, E.
    et al.
    Univ Oulu, Ctr Mol Mat Res, Oulu 90014, Finland..
    Loytynoja, Tuomas
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Univ Oulu, Ctr Mol Mat Res, Oulu 90014, Finland.;Royal Inst Technol, Sch Biotechnol, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden..
    Hautala, L.
    Univ Oulu, Ctr Mol Mat Res, Oulu 90014, Finland..
    Jankala, K.
    Univ Oulu, Ctr Mol Mat Res, Oulu 90014, Finland..
    Huttula, M.
    Univ Oulu, Ctr Mol Mat Res, Oulu 90014, Finland..
    Fragmentation of mercury compounds under ultraviolet light irradiation2015In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 143, no 7, article id 074307Article in journal (Refereed)
    Abstract [en]

    Ultraviolet light induced photofragmentation of mercury compounds is studied experimentally with electron energy resolved photoelectron-photoion coincidence techniques and theoretically with computational quantum chemical methods. A high resolution photoelectron spectrum using synchrotron radiation is presented. Fragmentation of the molecule is studied subsequent to ionization to the atomic-mercury-like d orbitals. State dependent fragmentation behaviour is presented and specific reactions for dissociation pathways are given. The fragmentation is found to differ distinctly in similar orbitals of different mercury compounds.

  • 2. Kokkonen, E.
    et al.
    Löytynoja, Tuomas
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Jankala, K.
    Kettunen, J. A.
    Heinasmaki, S.
    Karpenko, A.
    Huttula, M.
    Spin-orbit interaction mediated molecular dissociation2014In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 18, p. 184304-Article in journal (Refereed)
    Abstract [en]

    The effect of the spin-orbit interaction to photofragmentation is investigated in the mercury(II) bromide (HgBr2) molecule. Changes in the fragmentation between the two spin-orbit components of Hg 5d photoionization, as well as within the molecular-field-splitted levels of these components are observed. Dissociation subsequent to photoionization is studied with synchrotron radiation and photoelectron-photoion coincidence spectroscopy. The experimental results are accompanied by relativistic ab initio analysis of the photoelectron spectrum.

  • 3.
    Löytynoja, Tuomas
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. University of Oulu.
    Quantum and quantum-classical calculations of core-ionized molecules in varied environments2018Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. In the QM/MM studies of ethanol-water mixtures and molecules physisorbed on silver surfaces the structures are provided by classical molecular dynamics simulations to analyze the distribution of the binding energies of core-orbitals and effects of their surroundings. In the case of polymethyl methacrylate polymer the impact of a QM-MM boundary and a polymeric environment are studied. The theoretical backgrounds of the computational methods applied and the obtained results are discussed.

  • 4.
    Löytynoja, Tuomas
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. University of Oulu, Finland.
    Niskanen, J.
    Jankala, K.
    Vahtras, Olav
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Rinkevicius, Zilvinas
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. KTH, Centres, SeRC - Swedish e-Science Research Centre.
    Ågren, Hans
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Quantum Mechanics/Molecular Mechanics Modeling of Photoelectron Spectra: The Carbon 1s Core-Electron Binding Energies of Ethanol-Water Solutions2014In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 118, no 46, p. 13217-13225Article in journal (Refereed)
    Abstract [en]

    Using ethanolwater solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solutesolvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics modelelectrostatic, polarization, and van der Waalswith atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.

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