12 citations · 30 across the 10 of their papers we have counts for
5 papers · 1 filter
Relating the dynamics of photo de-mixing in mixed bromide-iodide perovskites to ionic and electronic transport
Ya-Ru Wang, Marko Mladenović, Eugene Kotomin +9
The observation of reversible de-mixing phenomena in mixed-halide perovskites under illumination is one of the most challenging as well as intriguing aspects of this class of mater…
Coupled Structural and Electronic Requirements in Alpha-FASnI3 Imposed by the Sn(II) Lone Pair
Mridhula Venkatanarayanan, Vladislav Slama, Madhubanti Mukherjee +3
Alpha-Formamidinium-tin-iodide (alpha-FASnI3) is a leading candidate for lead-free photovoltaic applications, adopting a nearly cubic structure at room temperature, but its stabili…
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen +1
Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However,…
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
Andrej Antalík, Andrea Levy, Sophia K. Johnson +2
MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required t…
OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen +1
MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new inter…