Related papers: Towards a Molecular Level Understanding of the Sul…
Experimental studies indicate that optical cavities can affect chemical reactions, through either vibrational or electronic strong coupling and the quantized cavity modes. However, the current understanding of the interplay between…
Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…
Self-assembled monolayers (SAMs) of organic molecules are widely employed in surface chemistry and biology, and serve as ultra-fine lithographic resists. Due to their small thickness of only a few nanometers, the analysis of patterned…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
Unlike biological active matter that constantly adapt to their environment, the motors of synthetic active particles are typically agnostic to their surroundings and merely operate at constant force. Here, we design colloidal active rods…
Intermolecular interactions are crucial in determining the morphology of solution-processed semiconducting polymer thin films. However, these random interactions often lead to disordered or short-range ordered structures. Achieving…
Molecular dynamics simulations to study the behaviour of anionic (Sodium Dodecylsulfate, SDS) and nonionic (Monooleate of Sorbitan, SPAN80) surfactants close to a SiO$_{2}$ (silicon dioxide) surface were carried out. Simulations showed that…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on (metallic) surfaces. By measuring the angular distribution of…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
A Ginzburg-Landau theory is presented on surfactants in polar binary mixtures, which aggregate at an interface due to the amphiphilic interaction. They can be ionic surfactants coexisting with counterions. Including the solvation and image…
The possibility of the fundamental interactions unification arises at the consideration of the field equation of the energy conservation if one takes into account Salam's effect. Such account results in the functional division between…
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…
In a recent experiment by Schaetz group \cite{weckesser2021}, the quantum $s$-wave regime has been attained for alkali and alkaline-earth atom-ion combination (Li-Ba$^+$). We investigate possible outcomes from interaction of this ion-atom…
We explore a subtle and fundamental nature of spin-orbit interaction (SOI) in a general paraxial beam-field by mathematically characterizing the orbital angular momentum (OAM) flux densities of the spin-polarized component fields via…
The rapid and complex patterning of biosilica in diatom frustules is of great interest in nanotechnology, although it remains incompletely understood. Specific organic molecules, including long-chain polyamines, silaffins, and silacidins…
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…
Grain-surface chemistry plays a crucial role in the formation of molecules of astrobiological interest, including H$_{2}$S and complex organic molecules (COMs). They are commonly observed in the gas phase toward star-forming regions, but…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
Potassium and sodium ions are crucial for many physiological processes in living systems and play different roles when interacting with proteins and enzymes. Intracellular concentration of potassium is always maintained higher than that of…