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A careful analysis of measurements of circular dichroism of poly(L-glutamic acid) (PGA) shows that the data can be very accurately described by introducing a third state for the PGA configuration, in addition to the helix and coil ones, and…
We adapt the Edwards-Muthukumar theoretical framework for a single polymer chain to investigate the interplay between proton binding and counterion condensation for poly-acids. We find that changes to pH enable non-monotonic transitions…
We use large scale molecular dynamics (MD) simulations to determine the tensile yield mechanism of orthorhombic polyethylene (PE) crystals with finite chains spanning $10^2-10^4$ carbons in length. We find the yield stress $\sigma_y$…
Principal component analysis (PCA) is a widely used dimension reduction method, but its performance is known to be non-robust to outliers. Recently, product-PCA (PPCA) has been shown to possess the efficiency-loss free ordering-robustness…
We have calculated the short distance QCD coefficient \eta_3 of the effective |\Delta S|=2-hamiltonian in the next-to-leading order. Since now all coefficients \eta_1, \eta_2 and \eta_3 are known beyond the leading log approximation, one…
We investigate the phase diagram of disordered copolymers at the interface between two selective solvents, and in particular its weak-coupling behavior, encoded in the slope $m_c$ of the critical line at the origin. In mathematical terms,…
We have linked the structural and dynamic properties in aqueous solution of amphiphilic charged diblock copolymers poly(butyl acrylate)-b-poly(acrylic acid), PBA-b-PAA, synthesized by controlled radical polymerization, with the…
We use a combination of dynamical mean-field model calculations and LDA+U material specific calculations to investigate the low temperature phase transition in the compounds from the (Pr$_{1-y}$R$_y$)$_x$Ca$_{1-x}$CoO$_3$ (R=Nd, Sm, Eu, Gd,…
This work adresses the question of the scaling behaviour of polyelectrolytes in solution for a realistic prototype: We show results of a combined experimental (light scattering) and theoretical (computer simulations) investigation of…
Chemical trends of fundamental superconducting parameters and normal-state properties are described for a family of pyrochlore oxide superconductors. Particularly, the change of Tc from 1.0 K for alpha-pyrochlore Cd2Re2O7 to 3.3 K (A = Cs),…
We use Principal Component Analysis (PCA) to study the gas dynamics in numerical simulations of typical MCs. Our simulations account for the non-isothermal nature of the gas and include a simplified treatment of the time-dependent gas…
Principal component analysis (PCA) is a powerful standard tool for reducing the dimensionality of data. Unfortunately, it is sensitive to outliers so that various robust PCA variants were proposed in the literature. This paper addresses the…
Non-leptonic kaon decays are often described through an effective chiral weak Hamiltonian, whose couplings ("low-energy constants") encode all non-perturbative QCD physics. It has recently been suggested that these low-energy constants…
Polymers confined in corrugated channels, i.e. channels of varying amplitude, display {multiple local maxima and minima of the diffusion coefficient upon increasing their degree of polymerization $N$}. We propose a theoretical effective…
We discuss the connection between the contributions of large field configurations and the large order behavior of perturbation theory. For quenched QCD, the sensitivity of the average plaquette to a removal of large field configurations has…
We calculated the CP averaged branching ratios and CP-violating asymmetries of two-body charmless hadronic Bs->PP,PV decays with the QCDF approach, including the contributions from the chirally enhanced power corrections and weak…
The relevance of higher order cumulants of conserved charges for the analysis of freeze-out and critical conditions in heavy ion collisions at LHC and RHIC is discussed. Using properties of $O(4)$ scaling functions, the generic structure of…
We present results, for heavy to moderate quark masses, of a study of thermodynamic properties of 1-flavour QCD, using the multiboson algorithm. Finite-size scaling behaviour is studied on lattices of size $8^3\times 4$, $12^3\times 4$ and…
Several organic cations have been used to passivate perovskite films; however, selecting the optimal cation remains challenging. In this work, we carried out density functional theory calculations to understand the effects induced by 17…
We present CDF results on the branching fractions and time-integrated direct CP asymmetries for Bd, Bs and Lb decay modes into pairs of charmless charged hadrons (pions, kaons and protons). The data-set for these measurements amounts to…