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18 papers · 1 filter
Charge Photogeneration in Non-Fullerene Organic Solar Cells: Influence of Excess Energy and Electrostatic Interactions
Maria Saladina, Pablo Simón Marqués, Anastasia Markina +11
In organic solar cells, photogenerated singlet excitons form charge transfer (CT) complexes, which subsequently split into free charge carriers. Here, we consider the contributions…
Connecting density fluctuations and Kirkwood-Buff integrals for finite-size systems
Mauricio Sevilla, Robinson Cortes-Huerto
Kirkwood-Buff integrals (KBI) connect the microscopic structure and thermodynamic properties of liquid solutions. KBI are defined in the grand canonical ensemble and evaluated assu…
Determination of the elastic moduli of CVD graphene by probing graphene/polymer Bragg stacks
Bohai Liu, Christos Pavlou, Zuyuan Wang +3
Graphene has been widely used in the form of micro-flakes to fabricate composite materials with enhanced mechanical properties. Due to the small size of the inclusions and their ra…
Spatially resolved fluorescence of caesium lead halide perovskite supercrystals reveals quasi-atomic behavior of nanocrystals
Dmitry Lapkin, Christopher Kirsch, Jonas Hiller +16
We correlate spatially resolved fluorescence (-lifetime) measurements with X-ray nanodiffraction to reveal surface defects in supercrystals of self-assembled caesium lead halide pe…
Code modernization strategies for short-range non-bonded molecular dynamics simulations
James Vance, Zhen-Hao Xu, Nikita Tretyakov +5
Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. O…
Enhancing condensation on soft substrates through bulk lubricant infusion
Chander Shekhar Sharma, Athanasios Milionis, Abhinav Naga +9
Soft substrates such as polydimethylsiloxane (PDMS) enhance droplet nucleation during the condensation of water vapour, because their deformability inherently reduces the energetic…