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Charge Transport in Highly Ordered Organic Nanofibrils: Lessons from Modelling

Abstract (Expand)

H-Aggregates featuring tight π-stacks of the conjugated heterocyclic cores represent ideal morphologies for 1D organic semiconductors. Such nanofibrils have larger electronic couplings between the … adjacent cores compared to the herringbone crystal or amorphous assemblies. In this work, we show that for a set of seven structurally and electronically distinct cores, including quaterthiophene and oligothienoacenes, the co-planar dimer model captures the impact of the monomer's electronic structure on charge transport, but more advanced multiscale modelling, featuring molecular dynamics and kinetic Monte-Carlo simulations, is needed to account for the packing and disorder effects. The differences in the results between these two computational approaches arise from the sensitivity of the electronic coupling strength to the relative alignment of adjacent cores, in particular the long-axis shift between them, imposed by the oligopeptide side chains. Our results demonstrate the dependence of the performance of H-aggregates on the chemical nature of the cores and the presence of the side chains, as well as the limitations in using the simple dimer model for a rapid computational pre-screening of the conjugated cores.

Authors: Ganna Gryn’ova, Adrien Nicolaï, Antonio Prlj, Pauline Ollitrault, Denis Andrienko, Clemence Corminboeuf

Date Published: 2017

Publication Type: Journal

Development of Hydrodynamic Coarse-Grain Models for Brownian Dynamics Simulations of Crowded Protein Systems

Abstract

Not specified

Author: Martin Reinhardt

Date Published: 2017

Publication Type: Master's Thesis

Modeling and Simulation of Membrane Proteins to Understand their Structure, Dynamics and Function

Abstract

Not specified

Author: Ghulam Mustafa

Date Published: 2017

Publication Type: Doctoral Thesis

Computational Studies on the Relation Between Macromolecular Dynamics and Protein Binding and Function.

Abstract

Not specified

Author: Antonia Stank

Date Published: 2017

Publication Type: Doctoral Thesis

Horofunction Compactifications of Symmetric Spaces

Abstract (Expand)

We consider horofunction compactifications of symmetric spaces with respect to invariant Finsler metrics. We show that any (generalized) Satake compactification can be realized as a horofunction … compactification with respect to a polyhedral Finsler metric.

Authors: Thomas Haettel, Anna-Sofie Schilling, Cormac Walsh, Anna Wienhard

Date Published: 2017

Publication Type: Misc

Anosov representations and proper actions

Abstract (Expand)

We establish several characterizations of Anosov representations of word hyperbolic groups into real reductive Lie groups, in terms of a Cartan projection or Lyapunov projection of the Lie group. Using … a properness criterion of Benoist and Kobayashi, we derive applications to proper actions on homogeneous spaces of reductive groups.

Authors: François Guéritaud, Olivier Guichard, Fanny Kassel, Anna Wienhard

Date Published: 2017

Publication Type: Journal

Geometry of compact complex manifolds associated to generalized quasi-Fuchsian representations

Abstract (Expand)

We study the topology and geometry of compact complex manifolds associated to Anosov representations of surface groups and other hyperbolic groups in a complex semisimple Lie group G. These manifolds … are obtained as quotients of the domains of discontinuity in generalized flag varieties G/P constructed by Kapovich-Leeb-Porti (arXiv:1306.3837), and in some cases by Guichard-Wienhard (arXiv:1108.0733). For G-Fuchsian representations and their Anosov deformations, where G is simple, we compute the homology of the domains of discontinuity and of the quotient manifolds. For G-Fuchsian and G-quasi-Fuchsian representations in simple G of rank at least two, we show that the quotient manifolds are not Kähler. We also describe the Picard groups of these quotient manifolds, compute the cohomology of line bundles on them, and show that for G of sufficiently large rank these manifolds admit nonconstant meromorphic functions. In a final section, we apply our topological results to several explicit families of domains and derive closed formulas for topological invariants in some cases. We also show that the quotient manifold for a G-Fuchsian representation in \mathrmPSL_3(C) is a fiber bundle over a surface, and we conjecture that this holds for all simple G.

Authors: David Dumas, Andrew Sanders

Date Published: 2017

Publication Type: Misc

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