Molecular modelling of supramolecular polymers

D Bochicchio, GM Pavan - Advances in Physics: X, 2018 - Taylor & Francis
Nature uses self-assembly for building supramolecular materials possessing fascinating
properties (self-healing, adaptive, reconfigurable and responsive) that are fundamental for …

From cooperative self-assembly to water-soluble supramolecular polymers using coarse-grained simulations

D Bochicchio, GM Pavan - ACS nano, 2017 - ACS Publications
Supramolecular polymers, formed via noncovalent self-assembly of elementary monomers,
are extremely interesting for their dynamic bioinspired properties. In order to understand …

Circular polarized luminescence of hydrogen-bonded molecular assemblies of chiral pyrene derivatives

H Anetai, T Takeda, N Hoshino, Y Araki… - The Journal of …, 2018 - ACS Publications
The absorption and fluorescence spectra of chiral alkylamide-substituted pyrene derivatives
(R-1 and S-1) in the solution phase were consistent with the formation of N–H··· O═ …

Unravelling the Pathway Complexity in Conformationally Flexible N‐Centered Triarylamine Trisamides

B Adelizzi, IAW Filot, ARA Palmans… - … –A European Journal, 2017 - Wiley Online Library
Two families of C3‐symmetrical triarylamine‐trisamides comprising a triphenylamine‐or a tri
(pyrid‐2‐yl) amine core are presented. Both families self‐assemble in apolar solvents via …

Tuning the Ferroelectric Properties of Trialkylbenzene‐1, 3, 5‐tricarboxamide (BTA)

I Urbanaviciute, X Meng, TD Cornelissen… - Advanced Electronic …, 2017 - Wiley Online Library
This study demonstrates how simple structural modification of a prototypical organic
ferroelectric molecule can be used to tune its key ferroelectric properties. In particular, it is …

Resistive switching in an organic supramolecular semiconducting ferroelectric

NM Casellas, I Urbanaviciute, TD Cornelissen… - Chemical …, 2019 - pubs.rsc.org
The combination of switchable dipolar side groups and the semiconducting core of the
newly synthetized C3-symmetric benzotrithiophene molecule (BTTTA) leads to an ordered …

[HTML][HTML] Molecular modelling of supramolecular one dimensional polymers

DB Korlepara, S Balasubramanian - RSC advances, 2018 - pubs.rsc.org
Supramolecular polymers exemplify the need to employ several computational techniques
to study processes and phenomena occuring at varied length and time scales. Electronic …

Photoisomers of azobenzene star with a flat core: Theoretical insights into multiple states from DFT and MD perspective

M Koch, M Saphiannikova, S Santer… - The Journal of Physical …, 2017 - ACS Publications
This study focuses on comparing physical properties of photoisomers of an azobenzene star
with benzene-1, 3, 5-tricarboxamide core. Three azobenzene arms of the molecule undergo …

How the dynamics of a supramolecular polymer determines its dynamic adaptivity and stimuli-responsiveness: structure–dynamics–property relationships from coarse …

A Torchi, D Bochicchio, GM Pavan - The Journal of Physical …, 2018 - ACS Publications
The rational design of supramolecular polymers that can adapt or respond in time to specific
stimuli in a controlled way is interesting for many applications, but this requires …

[HTML][HTML] Cyclic Photoisomerization of Azobenzene in Atomistic Simulations: Modeling the Effect of Light on Columnar Aggregates of Azo Stars

M Koch, M Saphiannikova, O Guskova - Molecules, 2021 - mdpi.com
This computational study investigates the influence of light on supramolecular aggregates of
three-arm azobenzene stars. Every star contains three azobenzene (azo) moieties, each …