48 citations · 165 across the 7 of their papers we have counts for
7 papers
Structural Characterization of an Ionic Liquid in bulk and in nano-confined environment from MD simulations
Natasa Vucemilovic-Alagic, Radha D. Banhatti, Robert Stepic +7
This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those p…
Insights from Molecular Dynamics Simulations on Structural Organization and Diffusive Dynamics of an Ionic Liquid at Solid and Vacuum Interfaces
Natasa Vucemilovic-Alagic, Radha D. Banhatti, Robert Stepic +7
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to…
Catalytic flow with a coupled Finite Difference -- Lattice Boltzmann scheme
Nadiia Kulyk, Daniel Berger, Ana-Sunčana Smith +1
Many catalyst devices employ flow through porous structures, which leads to a complex macroscopic mass and heat transport. To unravel the detailed dynamics of the reactive gas flow…
Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces
Saswata Bhattacharya, Daniel Berger, Karsten Reuter +2
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and…
Line defects in Graphene: How doping affects the electronic and mechanical properties
Daniel Berger, Christian Ratsch
Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, howev…
First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO(110) surface
Daniel Berger, Harald Oberhofer, Karsten Reuter
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen va…