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Physico-mechanical properties of polymers in solid state, in particular conditions of their structural transformations, are substantially defined by existence and mobility of elementary nonlinear excitations. The localized oscillatory…
We report results from multicanonical simulations of polyglutamic acid chains of length of ten residues. For this simple polypeptide we observe a decoupling of backbone and side-chain ordering in the folding process. While the details of…
Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium…
We measure hole transport in poly(3-hexylthiophene) field effect transistors with channel lengths from 3 $\mu$m down to 200 nm, from room temperature down to 10 K. Near room temperature effective mobilities inferred from linear regime…
Poly-N-isopropylacrylamide (PNIPAM) phase diagram is explored in a wide range of temperature and pressure using extensive all-atom molecular dynamics simulations. By exploiting a simple model of an atactic linear polymer chain, we provide…
The protein dynamical transition is investigated as a function of protein structure using terahertz time domain spectroscopy (THz-TDS). Measurements performed for native state and denatured hen egg white lysozyme (HEWL) show that protein…
In the last few years, interest in monomolecular layers of transition metal dichalcogenides (TMDs) has been driven by their unusual electronic and optical properties, which are very attractive for designing functional elements of new…
The phase behaviour of amphiphilic multiblock copolymers with a large number of blocks in semidilute solutions is studied by lattice Monte Carlo simulations. The influence on the resulting structures of the concentration, the solvent…
The anchor of most integral membrane proteins consists of one or several helices spanning the lipid bilayer. The WALP peptide, GWW(LA)$_n$(L)WWA, is a common model helix to study the fundamentals of protein insertion and folding, as well as…
We perform molecular dynamics simulations on an interacting electron gas confined to a cylindrical surface and subject to a radial magnetic field and the field of the positive background. In order to study the system at lowest energy states…
Two-dimensional carbides and nitrides of transition metals, known as MXenes, are a fast-growing family of 2D materials that draw attention as energy storage materials. So far, MXenes are mainly prepared from Al-containing MAX phases (where…
We analyze how bound-state excitation, electron exchange and the residual binding potential influence above-threshold ionization (ATI) in Helium prepared in an excited $p$ state, oriented parallel and perpendicular to a linearly polarized…
Phase transition in fullerenes C60 and C240 are investigated by means of constant-temperature molecular dynamics simulations. In the phase transition region, the assembly (and fragmentation) of the C60 cage from (and to) the gaseous state…
Plasmonic excitations behave fundamentally different in layered materials in comparison to bulk systems. They form gapless modes, which in turn couple at low energies to the electrons. Thereby they can strongly influence superconducting…
Monte Carlo simulations have been performed for aqueous charged colloidal suspensions as a function of charge density on the particles and salt concentration. We vary the charge density in our simulations over a range where a reentrant…
The structural arrest of a polymeric suspension might be driven by an increase of the cross--linker concentration, that drives the gel transition, as well as by an increase of the polymer density, that induces a glass transition. These…
Generic interactions e.g. the Coulomb or other long ranged radially symmetric repulsive interactions between monomers of bead-spring model of a semi-flexible polymer induce instabilities in a initially straight polymer chain to form long…
We perform self-consistent Schr\"odinger-Poisson calculations with exchange and correlation corrections to determine the electron/hole gas in a radial hetero-junction formed in a modulation doped GaAs/AlGaAs core-multi-shell nanowire (CSNW)…
The effect of a high Reynold's number, pressure-driven flow of a compressible gas on the conformation of an oligomer tethered to the wall of a square-channel is studied under both ideal solvent and poor solvent conditions using a hybrid…
Quarkonium production has long been regarded as a potential signature of deconfinement in nucleus-nucleus collisions. Recently, the production of J/$\psi$ via regeneration within the quark-gluon plasma (QGP) or at the phase boundary has…