Prof. Jorge Kohanoff

Professor in Applied Mathematics and Theoretical Physics


+44 (0) 28 9097 6032

Atomistic Simulation Centre School of Mathematics and Physics Queen's University Belfast University Road Belfast BT7 1NN Northern Ireland

Degrees, Awards and Honours


    • Computer simulation and electronic structure calculations in Condensed Matter, Chemical, and Biological Physics
    • Materials under irradiation
    • Materials under extreme conditions (high pressures and temperatures)
    • Chemical reactivity and proton transfer processes
    • Scientific software development

    Most Recent Publications

    1. Understanding the Interaction between Low-Energy Electrons and DNA Nucleotides in Aqueous Solution, Journal of Physical Chemistry Letters, 2015, 6, No. 15, pp. 3091
      doi: 10.1021/acs.jpclett.5b01011 Abstract Full Text

      Reactions that can damage DNA have been simulated using a combination of molecular dynamics and density functional theory. In particular, the damage caused by the attachment of a low energy electron to the nucleobase. Simulations of anionic single nucleotides of DNA in an aqueous environment that was modeled explicitly have been performed. This has allowed us to examine the role played by the water molecules that surround the DNA in radiation damage mechanisms. Our simulations show that hydrogen bonding and protonation of the nucleotide by the water can have a significant effect on the barriers to strand breaking reactions. Furthermore, these effects are not the same for all four of the bases.

    2. Cement As a Waste Form for Nuclear Fission Products: The Case of 90Sr and Its Daughters, Environmental Science & Technology, 2015
      doi: 10.1021/acs.est.5b02609 Abstract Full Text

      One of the main challenges faced by the nuclear industry is the long-term confinement of nuclear waste. Because it is inexpensive and easy to manufacture, cement is the material of choice to store large volumes of radioactive materials, in particular the low-level medium-lived fission products. It is therefore of utmost importance to assess the chemical and structural stability of cement containing radioactive species. Here, we use ab initio calculations based on density functional theory (DFT) to study the effects of 90Sr insertion and decay in C–S–H (calcium-silicate-hydrate) in order to test the ability of cement to trap and hold this radioactive fission product and to investigate the consequences of its β-decay on the cement paste structure. We show that 90Sr is stable when it substitutes the Ca2+ ions in C–S–H, and so is its daughter nucleus 90Y after β-decay. Interestingly, 90Zr, daughter of 90Y and final product in the decay sequence, is found to be unstable compared to the bulk phase of the element at zero K but stable when compared to the solvated ion in water. Therefore, cement appears as a suitable waste form for ,90Sr storage.

    3. Electron-induced hydrogen loss in uracil in a water cluster environment, Journal of Chemical Physics, 2014, 140, pp. 184313
      doi: 10.1063/1.4874841 Abstract
      Low-energy electron-impact hydrogen loss due to dissociative electron attachment (DEA) to the uracil and thymine molecules in a water cluster environment is investigated theoretically. Only the A′-resonance contribution, describing the near-threshold behavior of DEA, is incorporated. Calculations are based on the nonlocal complex potential theory and the multiple scattering theory, and are performed for a model target with basic properties of uracil and thymine, surrounded by five water molecules. The DEA cross section is strongly enhanced when the attaching molecule is embedded in a water cluster. This growth is due to two effects: the increase of the resonance lifetime and the negative shift in the resonance position due to interaction of the intermediate negative ion with the surrounding water molecules. A similar effect was earlier found in DEA to chlorofluorocarbons.

    All of Jorge's publications

    Primary Interests

    Current Interests

    Expertise in numerical techniques