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We critically analyze the possibility of finding signatures of a phase transition by looking exclusively at static quantities of statistical systems, like e.g., the topology of potential energy sub-manifolds (PES). This topological…
We perform accurate numerical experiments with fully-connected (FC) one-hidden layer neural networks trained with a discretized Langevin dynamics on the MNIST and CIFAR10 datasets. Our goal is to empirically determine the regimes of…
Mitotic figures are classified into typical and atypical variants, with atypical counts correlating strongly with tumor aggressiveness. Accurate differentiation is therefore essential for patient prognostication and resource allocation, yet…
Microwave-dressed polar molecules offer a route to lattice quantum simulators in which the angular form of long-range dipolar interactions, not only their overall strength, can be engineered. We study this setting in a minimal hard-core…
We present optimization of [(15 $\unicode{x212B}$) Ni$_{80}$Fe$_{20}$/(5 $\unicode{xC5}$) M]$_{20}$ single crystal multilayers on (001) MgO, with M being Cu, Cu$_{50}$Pt$_{50}$ and Pt. These superlattices were characterized by…
Using analytical calculations and computer simulations we consider both the lateral diffusion of a membrane protein and the fluctuation spectrum of the membrane in which the protein is embedded. The membrane protein interacts with the…
Polar topological textures in ferroelectrics can host internal structure beyond a single integer topological charge. Here, effective-Hamiltonian molecular-dynamics simulations are used to examine whether such internal fractional topology…
Protein crystal production is a major bottleneck for the structural characterisation of proteins. To advance beyond large-scale screening, rational strategies for protein crystallization are crucial. Understanding how chemical anisotropy…
A new, versatile, multiphasic buffer system for high-resolution sodium dodecyl sulfate-polyacrylamide gel electrophoresis of proteins in the relative molecular weight range of 300 000-3000 Da is described. The system, based on the theory of…
We use first principles methods to study static and dynamical mechanical properties of the ferroelectric polymer Poly(vinylidene fluoride) (PVDF) and its copolymer with trifluoro ethylene (TrFE). We use density functional theory [within the…
Two families of statistical models are presented which generalize global confinement expressions to plasma profiles and local transport coefficients. The temperature or diffusivity is parameterized as a function of the normalized flux…
Polymerases are protein enzymes that move along nucleic acid chains and catalyze template-based polymerization reactions during gene transcription and replication. The polymerases also substantially improve transcription or replication…
The microphysical, kinetic properties of astrophysical plasmas near accreting compact objects are still poorly understood. For instance, in modern general-relativistic magnetohydrodynamic simulations, the relation between the temperature of…
The choice of structural resolution is a fundamental aspect of protein modelling, determining the balance between descriptive power and interpretability. Although atomistic simulations provide maximal detail, much of this information is…
Vascular calcification is implicated as an important factor in major adverse cardiovascular events (MACE), including heart attack and stroke. A controversy remains over how to integrate the diverse forms of vascular calcification into…
We report systematic investigation of high pressure crystal structures and structural phase transition upto 46 GPa in CaFeAsF and 40 GPa in SrFeAsF at 40 K using powder synchrotron x-ray diffraction experiments and Rietveld analysis of the…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Two proteins, one belonging to the mainly alpha class and the other belonging to the alpha/beta class, are selected to test a kinetic mechanism for protein folding. Targeted molecular dynamics is applied to generate folding pathways for…
The traditional interpretation of Intravascular Ultrasound (IVUS) images during Percutaneous Coronary Intervention (PCI) is time-intensive and inconsistent, relying heavily on physician expertise. Regulatory restrictions and privacy…
A switching-off process very similar to those in real high-voltage self-blast circuit-breakers is emulated in a model chamber to study the arc properties by optical emission spectroscopy. The arc is operated in a chamber filled with SF$_6$…