Related papers: Cooperative ligand-mediated transitions in simple …
Accurate molecular representations are critical for drug discovery, and a central challenge lies in capturing the chemical environment of molecular fragments, as key interactions, such as H-bond and {\pi} stacking, occur only under specific…
Many strongly correlated systems exhibit strange metallic behavior in certain parameter regimes characterized by anomalous transport properties that are irreconcilable with a Fermi-liquid-like description in terms of quasiparticles. The…
We study the two-step spin crossover in a double-layered elastic model based on transition metal complexes each taking high spin (HS) and low spin (LS) states. Here, only the simplest elastic interactions between adjacent molecules are…
Hybrid organic-inorganic materials enable systematic structural tuning through chemical modification of organic ligands. Predictive control, however, requires mechanistic understanding of how ligand chemistry and inorganic frameworks…
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
In this work we developed a theoretical model to describe the polymerization of very long macromolecules with simultaneous precipitation. As a reference system for our model we consider UHMWPE polymerization process, via homogeneous…
Hydrogen is deemed as an attractive energy carrier alternative to fossil fuels, and it is required to store for many applications. Physisorption is one of the promising ways to store H$_2$ for its practical applications. Covalent Organic…
Rovibrational transitions in the hydrogen and antihydrogen molecular ions $H_2^+$ and $\overline{H}_2^-$ offer the possibility of testing Lorentz and CPT symmetry to extremely high precision, in principle attaining $O(10^{-17})$. In this…
Coupled transitions between distinct ordered phases are important aspects behind the rich phase complexity of correlated oxides that hinders our understanding of the underlying phenomena. For this reason, fundamental control over complex…
While cooperativity in ligand-induced receptor dimerization has been linked with receptor-receptor couplings via minimal representations of physical observables, effects arising from higher-order oligomer (e.g., trimer and tetramer)…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
The lytic polysaccharide monooxygenases (LPMOs) are copper metalloenzymes that can enhance polysaccharide depolymerization through an oxidative mechanism and hence boost generation of biofuel from e.g. cellulose. By employing density…
Layered organic superconductors of the BEDT family are model systems for the interplay of the Mott transition with superconductivity, magnetic order and frustration. Recent experimental studies on a hole-doped version of BEDT compounds…
The chemistry (composition and bonding information) of metallic glasses (MGs) is at least as important as structural topology for understanding their properties and production/processing peculiarities. This article reports a machine…
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice structures, particularly the cubic C2 phase, exhibit…
Biomolecular condensates play essential roles in cellular processes, and recent efforts have focused on understanding their assembly and rational design principles. In this study, we have employed an explicit-solvent minimal statistical…
The formal structure of glass singularities in the mode-coupling theory (MCT) of supercooled liquids dynamics is closely related to that appearing in the analysis of heterogeneous bootstrap percolation on Bethe lattices, random graphs and…
Chromatin and associated proteins constitute the highly folded structure of chromosomes. We consider a self-avoiding polymer model of the chromatin, segments of which may get cross-linked via protein binders that repel each other. The…
Cells make use of semi-flexible biopolymers such as actin or intermediate filaments to control their local viscoelastic response by dynamically adjusting the concentration and type of cross-linker molecules. The microstructure of the…
We present a consistent analysis of linear spectroscopy for arrays of nearest neighbor dipole-coupled two-level molecules that reveals distinct signatures of weak and strong coupling regimes separated for infinite size arrays by a quantum…