19 citations · 33 across the 4 of their papers we have counts for
4 papers
Revealing Polymorph-Specific Transduction in WO during Acetone Sensing
Matteo D'Andria, Meng Yin, Stefan Neuhauser +4
Polymorphs are distinct structural forms of the same compound and offer unique opportunities to tailor material properties without altering chemical composition. In particular, the…
Monte Carlo algorithm based on internal bridging moves for the atomistic simulation of thiophene oligomers and polymers
Flora D. Tsourtou, Stavros D. Peroukidis, Loukas D. Peristeras +1
We introduce a powerful Monte Carlo (MC) algorithm for the atomistic simulation of bulk models of oligo- and poly-thiophenes by redesigning MC moves originally developed for consid…
Molecular Modelling Combined with Advanced Chemistry for the Rational Design of Efficient Graphene Dispersing Agents
Konstantinia D. Papadimitriou, Emmanuel N. Skountzos, Sandra S. Gkermpoura +4
Pyrene-functional PMMAs were prepared via ATRP-controlled polymerization and click reaction, as efficient dispersing agents for the exfoliation of few-layered graphene sheets (GS)…
Multiscale Modeling and Coarse Graining of Polymer Dynamics: Simulations Guided by Statistical Beyond-Equilibrium Thermodynamics
Patrick Ilg, Vlasis Mavrantzas, Hans Christian Öttinger
We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium stat…