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Accurate spectroscopic investigations of the heaviest elements are inherently challenging, due to their short lifetimes and low production yields. Success of such measurements requires both dedicated experimental techniques and strong…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and…
Alkali intercalated graphite compounds represent a compelling modification of carbon with significant application potential and various fundamentally important phases. We report on the intercalation of graphite with alkali atoms (Li and K)…
The structure of polyelectrolytes is highly sensitive to small changes in the interactions between its monomers. In particular, interactions mediated by counterions play a significant role, and are affected by both specific molecular…
Purpose: Coronary artery calcium (CAC) score, i.e. the amount of CAC quantified in CT, is a strong and independent predictor of coronary heart disease (CHD) events. However, CAC scoring suffers from limited interscan reproducibility, which…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
Disorder and defective coordination in the catalytic plane are crucial for enhancing the Hydrogen Evolution Reaction (HER) on two-dimensional catalysts. Amorphous materials are disordered, making them catalytically adaptive for many…
Intercalation materials are promising candidates for reversible energy storage and are, for example, used as lithium-battery electrodes, hydrogen-storage compounds, and electrochromic materials. An important issue preventing the more…
In the course of our investigations of the adsorption of ions to the air-water interface, we previously reported the surprising result that doubly-charged carbonate anions exhibit a stronger surface affinity than do singly-charged…
In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexibility of bioorganic components, chemical bonding, and charge…
Despite the significant increase in computational power, molecular modeling of protein structure using classical all-atom approaches remains inefficient, at least for most of the protein targets in the focus of biomedical research. Perhaps…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as…
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science.…
Up to now, many guest atoms/molecules/ions have been successfully synthesized into graphite to form the various compounds. For example, alkali-atom graphite intercalation compounds are verified to reveal the stage-n structures, including…
Amorphous carbon (a-C) formed under energetic atom deposition and by cooling of a melt by MD simulations in a wide $P,T$-range is investigated. Simulations of a-C formation with atomic beam deposition reveal a sharp GLC-to-DLC transition…
Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zachariasen continuous random networks, recent experimental evidence…
Friction dissipates a substantial portion of global energy, motivating the pursuit of superlubricity, a state of near-zero friction, in real-world systems. Conventional approaches rely on crystalline lattice mismatch to suppress periodic…
From nanoscale devices including sensors, electronics, or biocompatible coatings to macroscale structural, automotive or aerospace components, fundamental understanding of plasticity and fracture can guide the realization of materials that…
Calcium batteries (CBs) are an attractive post-Li-ion technology, offering the appeal of Ca's natural abundance and high volumetric energy density. However, practical realization of CBs remains limited by the scarcity of positive electrode…