Related papers: Chirality at two-dimensional surfaces: A perspecti…
We numerically study two-dimensional athermal chiral active particles at high densities. The particles in this system perform the circular motion with frequency $\Omega$. We show that the system crystallizes at high densities even in two…
The hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from $x_{\mathrm{Methanol}}=$ 0.1 to 1.0) at several temperatures, from 300 K down to the freezing point of the given…
Colloidal particles self assemble into a wide range of structures under external AC electric fields due to induced dipolar interactions [Yethiraj and Van Blaaderen Nature 421 513 (2003)]. As a result of these dipolar interactions, at low…
Chirality is a structural property of molecules lacking mirror symmetry that has strong implications in diverse fields, ranging from life to materials sciences. Established spectroscopic methods that are sensitive to chirality, such as…
Molecular chirality is critical to biochemical function, but it is unknown when chiral selectivity first became important in the evolutionary transition from geochemistry to biochemistry during the emergence of life. Here, we identify key…
A long-standing controversy related to the dimer pattern formed by S atoms in methanethiol ($CH_{3}SH$) on the Au(111) surface has been resolved using density functional theory. For the first time, dimerization of methanethiol adsorbates on…
Chirality transfer from the level of molecular structure up to mesoscopic lengthscales of supramolecular morphologies is a broad and persistent theme in self-assembled soft materials, from biological to synthetic matter. Here, we analyze…
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…
Chirality, ubiquitous in complex biological systems, can be controlled and quantified in synthetic materials such as cholesteric liquid crystal (CLC) systems. In this work, we study spherical shells of CLC under weak anchoring conditions.…
Metal organic framework (MOF) materials have attracted a lot of attention due to their numerous applications in fields such as hydrogen storage, carbon capture, and gas sequestration. In all these applications, van der Waals forces dominate…
Chiral nematic or cholesteric liquid crystals (LCs) are mesophases with long-ranged orientational order featuring a quasi-layered periodicity imparted by a helical configuration but lacking positional order. Doping molecular cholesteric LCs…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
The efficient and controlled assembly of complex structures from macromolecular building blocks is a critical open question in both biological systems and nanoscience. Using molecular dynamics simulations we study the self-assembly of…
Optical chirality density is a measure of the local handedness of electromagnetic fields. Like energy density, it may be absorbed or scattered through the interaction between light and matter. Here, we utilize the conservation of optical…
Chirality is a pervasive property of matter that underpins many important phenomena across physics, chemistry and biology. Given its broad significance, the development of protocols for rational control of chirality in solid state systems…
We enumerate all local minima of the energy landscape for model rigid adsorbates characterized by three or four equivalent binding sites (e.g., thiol groups) on a close-packed (111) surface of a face-centered-cubic crystal. We show that the…
Chirality induced spin selectivity, discovered about two decades ago in helical molecules, is a non-equilibrium effect that emerges from the interplay between geometrical helicity and spin-orbit interactions. Several model Hamiltonians…
Quasicrystals are unique materials characterized by long-range order without periodicity. They are observed in systems such as metallic alloys, soft matter, and particle simulations. Unlike periodic crystals, which are invariant under…
We performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the long-range van der Waals (vdW) interactions for a flat adsorption of several pi-conjugated molecules on the Cu(110)…
The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), has been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. The relaxation of…