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The interface between hemoglobin (Hb) and its environment, in particular water, is of great physiological relevance. Here, results from {\it in vitro}, {\it in vivo}, and computational experiments (molecular dynamics simulations) are…
Recently, some of us developed a novel model glass-forming liquid with k extra interactions with pseudo neighbours to each liquid particle over and above the regular interactions with its neighbours. Analysis of the structure and dynamics…
According to Wick's theorem, the second order self-energy corrections of hadrons in the hot and dense nuclear matter are calculated. Furthermore, the Feynman rules are summarized, and an effective formulation on quantum hadrodynamics at…
A simple expression for the composition dependence of the Flory-Huggins interaction parameter of polymer/solvent systems reported earlier is used to model the demixing of polymer solutions into two liquid phases. To this end the system…
Polyamide 6,6 (PA66) is a key engineering polymer, whose unique mechanical properties arise from strong interchain hydrogen bonding. However, its hygroscopic nature makes it highly sensitive to water uptake, which markedly alters its…
We report relaxation dynamics of glycerol-water mixtures as probed by megahertz-to-terahertz dielectric spectroscopy in a frequency range from 50 MHz to 0.5 THz at room temperature. The dielectric relaxation spectra reveal several…
This paper presents the development of a new entropy-based feature selection method for identifying and quantifying impacts. Here, impacts are defined as statistically significant differences in spatio-temporal fields when comparing…
Hydration of hydrophobic solutes in water is the cause of different phenomena, including the hydrophobic heat-capacity anomaly, which are not yet fully understood. Because of its topicality, there has recently been growing interest in the…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
Chemically complex materials (CCMs) exhibit extraordinary functional properties but pose significant challenges for atomistic modeling due to their vast configurational heterogeneity. We introduce Hop-Decorate (HopDec), a high-throughput,…
Theoretical and experimental studies of hot and/or dense matter, such as is created in high-energy heavy-ion collisions, and encountered in compact objects in astrophysics, constitute one of the most active frontiers in nuclear physics. In…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
Investigating the high-pressure pyrolysis and oxidation of hydrogen and syngas is essential for developing accurate combustion models under real engine conditions. Accordingly, flow reactors have been increasingly used in these fundamental…
The moist shallow water equations offer a promising route for advancing understanding of the coupling of physical parametrisations and dynamics in numerical atmospheric models, an issue known as 'physics-dynamics coupling'. Without moist…
We calculate the equation of state of dense hydrogen within the chemical picture. Fluid variational theory is generalized for a multi-component system of molecules, atoms, electrons, and protons. Chemical equilibrium is supposed for the…
Sensitivity analysis is a cornerstone of climate science, essential for understanding phenomena ranging from storm intensity to long-term climate feedbacks. However, computing these sensitivities using traditional physical models is often…
We introduce a simplified protein model where the solvent (water) degrees of freedom appear explicitly (although in an extremely simplified fashion). Using this model we are able to recover the thermodynamic phenomenology of proteins over a…
A common task in Earth Sciences is to infer climate information at local and regional scales from global climate models. Dynamical downscaling requires running expensive numerical models at high resolution which can be prohibitive due to…
We introduce a general framework for constructing coarse-grained potential models without ad hoc approximations such as limiting the potential to two- and/or three-body contributions. The scheme, called Deep Coarse-Grained Potential…
The kinetic energy of H and O nuclei has been studied by path integral molecular dynamics simulations of ice Ih and water at ambient pressure. The simulations were performed by using the q-TIP4P/F model, a point charge empirical potential…