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Research in cell biology is steadily contributing new knowledge about many different aspects of physiological processes like polymerization, both with respect to the involved molecular structures as well as their related function.…
Entanglement is central to our understanding of many-body quantum matter. In particular, the entanglement spectrum, as eigenvalues of the reduced density matrix of a subsystem, provides a unique footprint of properties of strongly…
Characterizing and controlling entanglement in quantum materials is crucial for the development of next-generation quantum technologies. However, defining a quantifiable figure of merit for entanglement in macroscopic solids is…
The use of topology for visualisation applications has become increasingly popular due to its ability to summarise data at a high level. Criticalities in scalar field data are used by visualisation methods such as the Reeb graph and contour…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
Quantum entanglement has emerged as a great resource for interactions between molecules and radiation. We propose a new paradigm of stimulated Raman scattering with entangled photons. A quantum ultrafast Raman spectroscopy is developed for…
This paper investigates a Cahn-Hilliard-Swift-Hohenberg system, focusing on a three-species chemical mixture subject to physical constraints on volume fractions. The resulting system leads to complex patterns involving a separation into…
Inspired by active shape morphing in developing tissues and biomaterials, we investigate two generic mechanochemical models where the deformations of a thin elastic sheet are driven by, and in turn affect, the concentration gradients of a…
We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence molecular orbitals (MOs) are expanded in a plane-wave (PW)…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
Deep, high-resolution imaging is essential for unraveling biological complexity and advancing medical diagnostics, yet scattering fundamentally limits optical methods. Among the most promising approaches, photoacoustic imaging achieves…
We analyze the phase diagram of a quantum particle confined to a finite chain, subject to a dissipative environment described by an Ohmic spectral function. Analytical and numerical techniques are employed to explore both the perturbative…
Periodically occurring accumulations of events or measured values are present in many time-dependent datasets and can be of interest for analyses. The frequency of such periodic behavior is often not known in advance, making it difficult to…
We demonstrate that embedding physics-driven constraints into machine learning process can dramatically improve accuracy and generalizability of the resulting model. Physics-informed learning is illustrated on the example of analysis of…
While calculations and measurements of single-particle spectral properties often offer the most direct route to study correlated electron systems, the underlying physics may remain quite elusive, if information at higher particle levels is…
An accurate and efficient characterization of the polyelectrolyte properties for cytoskeleton filaments are key to the molecular understanding of electrical signal propagation, bundle and network formation, as well as other relevant…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
We have experimentally realized the scheme initially proposed as quantum dense coding with continuous variables [Ban, J. Opt. B \textbf{1}, L9 (1999), and Braunstein and Kimble, \pra\textbf{61}, 042302 (2000)]. In our experiment, a pair of…
The real and imaginary parts of the susceptibility are fundamentally associated with the molecular dispersion and absorption, respectively. Measurement of the molecular dispersion has given insight into underlying molecular dynamics such as…