Related papers: Multi-replica biased sampling for photoswitchable …
When films of Pi-conjugated polymers are optically excited above a certain threshold intensity, then the emission spectrum acquires a multimode finely structured shape, which depends on the position of the excitation spot. We demonstrate…
We present a new simulation scheme which allows an efficient sampling of reconfigurable supramolecular structures made of polymeric constructs functionalized by reactive binding sites. The algorithm is based on the configurational bias…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
We theoretically study the energy and optical absorption spectra of alternating twist multilayer graphene (ATMG) under a perpendicular electric field. We obtain analytically the low-energy effective Hamiltonian of ATMG up to pentalayer in…
Near-field energy coupling between two surfaces may arise from frustrated total-internal-reflectance and from atomic dipole-dipole interaction. Such an exchange of energy, if at resonance, greatly enhances the radiation transfer between an…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
Metropolis simulations of all-atom models of peptides (i.e. small proteins) are considered. Inspired by the funnel picture of Bryngelson and Wolyness, a transformation of the updating probabilities of the dihedral angles is defined, which…
Manipulation of spin and valley degrees of freedom is a key step towards realizing novel quantum technologies, for which atomically thin transition metal dichalcogenides (TMDCs) have been established as promising candidates. In monolayer…
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…
The development of synthetic strategies to engineer \pi-conjugated polymers is of paramount importance in modern chemistry and materials science. Here we introduce a theoretical and experimental synthetic paradigm based on the search for…
We calculated the 4He trimer and tetramer ground and excited states with the LM2M2 potential using our Gaussian expansion method (GEM) for ab initio variational calculations of few-body systems. The method has extensively been used for a…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
In this note, first the Recurrent Variational Approach (RVA) is introduced by using as example a non-trivial spin-model, the spin-1/2 antiferromagnetic two-leg-ladder. Then, a first application of this scheme to the electronic structure of…
When studying high-dimensional dynamical systems such as macromolecules, quantum systems and polymers, a prime concern is the identification of the most probable states and their stationary probabilities or free energies. Often, these…
We study a heteropolymer model with random contact interactions introduced some time ago as a simplified model for proteins. The model consists of self-avoiding walks on the simple cubic lattice, with contact interactions between nearest…
We present a quantum state tomography method that enables the reconstruction of \emph{arbitrary} $d-$dimensional quantum states encoded in the discretized transverse momentum of photons, by using \emph{only} $d+1$ experimental settings. To…
We investigate the statistical mechanics of a torsionally constrained polymer. The polymer is modeled as a fluctuating rod with bend stiffness A kT and twist stiffness C kT. In such a model, thermal bend fluctuations couple geometrically to…
Organic semiconducting polymers are currently of broad interest as potential low-cost materials for photovoltaic and light-emitting display applications. I will give an overview of our work in developing a consistent quantum dynamical…
Magnetic resonance imaging (MRI) based electrical properties tomography (EPT) is the quantification of the conductivity and permittivity of different tissues. These electrical properties can be obtained through different reconstruction…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…