Related papers: Chirality at two-dimensional surfaces: A perspecti…
Weak hydrogen bonds, such as O-H$\cdots\pi$ and C-H$\cdots$O, are pivotal in a wide range of important natural and industrial processes including biochemical assembly, molecular recognition, and chemical selectivity. In this study we use…
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…
A cluster growth model is proposed to study chiral symmetry breaking in stirred crystallization from an achiral element. Achiral monomers are assumed to coagulate to form chiral clusters from dimers to hexamers. Due to the stirring, the…
The vibrational and structural properties of a single-domain Si(001)-(2x1) surface upon ethylene adsorption have been studied by density functional cluster calculations and high-resolution electron energy loss spectroscopy. The detailed…
Active matter systems - such as a collection of active colloidal particles - operate far from equilibrium with complex inter-particle interactions that govern their collective dynamics. Predicting the collective dynamics of such systems may…
Soft matters whose constituents are deformable are ubiquitous in nature especially in biological systems-including cells and their organelles-as well as in foams and emulsions. The capacity for deformation in these soft materials gives rise…
The shear-banding instability in quasi-statically driven bulk metallic glasses emerges from collective dynamics, mediated by shear transformation zones and associated non-local elastic interactions. It is also phenomenologically known that…
An adhesively stressed thin film of a soft hydrogel confined between two rigid flat substrates auto-roughens with its dominant wavelength exhibiting pronounced dependence on the film thickness (H). A linear stability analysis confirmed that…
State-of-the-art first principles calculations based on density functional theory were performed on CH_3(CH_2)_{n-1}S-Au(111) systems. We show that the adsorption site of methylthiolate at low coverage on the Au(111) surface is the fcc…
In condensed matter physics, a broad spectrum of physical characteristics, such as chirality, axiality, and polarity, arises as a direct consequence of the underlying symmetry of the system. We here theoretically investigate the effective…
A density functional study of the structure of a layer formed by chain molecules pinned to a solid surface is presented. The chains are modeled as freely joined spheres. Segments and all components interact via Lennard-Jones (12-6)…
Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…
The spontaneous emergence of chirality in crystalline solids has profound implications for electronic, optical, and topological properties, making the control of chiral phases a central challenge in materials design. Here, we investigate…
The electronic properties of metal-molecule interfaces can in principle be controlled by molecular design and self-assembly, yielding great potential for future nano- and optoelectronic technologies. However, the coupling between molecular…
Chiral metal halide perovskites have emerged as promising optoelectronic materials for emission and detection of circular polarized visible light. Despite chirality being realized by adding chiral organic cations or ligands, the chiroptical…
From the beginning of molecular theory, the interplay of chirality and magnetism has intrigued scientists. There is still the question if enantiospecific adsorption of chiral molecules occurs on magnetic surfaces. Enantiomer discrimination…
Shear viscosity plays a fundamental role in fluid dynamics from heavy-ion collisions to biological processes. Still, its microscopic mechanisms at the individual particle kinetic level remain a subject of ongoing research, specially in…
We numerically study dynamics and correlation length scales of a colloidal liquid in both quiescent and sheared conditions to further understand the origin of slow dynamics and dynamic heterogeneity in glass-forming systems. The simulation…
Two novel chiral block lattice topologies are here conceived having interesting auxetic and acoustic behavior. The architectured chiral material is made up of a periodic repetition of square or hexagonal rigid and heavy blocks connected by…
Analysis of the electron density distribution in clusters composed of hydrogen fluoride, water, and ammonia molecules, especially within the hydrogen-bond domains, reveals the existence of both \sigma- and \pi-binding between molecules. The…