• Lithium ion-water clusters in strong electric fields: A quantum chemical study 

      Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando (Journal article, 2015)
      We use density functional theory to investigate the impact that strong electric fields have on the structure and energetics of small lithium ion–water clusters, Li+·nH2O, with n = 4 or 6. We find that electric field strengths ...
    • Local Field Factors and Dielectric Properties of Liquid Benzene 

      Davari, Nazanin; Daub, Christopher David; Åstrand, Per-Olof; Unge, Mikael (Journal article; Peer reviewed, 2015)
      Local electric field factors are calculated for liquid benzene by combining molecular dynamic simulations with a subsequent force-field model based on a combined charge-transfer and point-dipole interaction model for the ...
    • Molecular alignment in molecular fluids induced by coupling between density and thermal gradients 

      Daub, Christopher David; Tafjord, Joakim; Kjelstrup, Signe; Bedeaux, Dick; Bresme, Fernando (Journal article; Peer reviewed, 2016)
      We investigate, using non-equilibrium molecular dynamics simulations and theory, the response of molecular fluids confined in slit pores under the influence of a thermal gradient and/or an applied force. The applied force ...
    • Thermo-molecular orientation effects in fluids of dipolar dumbbells 

      Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando (Journal article, 2014)
      We use molecular dynamics simulations in applied thermal gradients to study thermomolecular orientation (TMO) of size-asymmetric dipolar dumbbells with different molecular dipole moments. We find that the direction of the ...