相关论文: Towards a Molecular Level Understanding of the Sul…
The fate of organic pollutants in the environment is influenced by several factors including the type and strength of their interactions with soil components especially SOM. However, a molecular level answer to the question How organic…
Hazardous persistent organic pollutants (POPs) interact in soil with the soil organic matter (SOM) but this interaction is insufficiently understood at the molecular level. We investigated the adsorption of hexachlorobenzene (HCB) on soil…
The biogeochemical complexity of environmental models is increasing continuously and model reliability must be reanalysed when new implementations are brought about. This work aim to identify influential biogeochemical parameters that…
Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
Single-Atom Alloys (SAAs) are a special class of alloy surface catalysts that offer well defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
The ability to design and control the spin and charge order of low dimensional materials on the molecular scale offers an intriguing pathway towards the miniaturization of spintronic technology towards the nanometer scale. In this work, we…
Over the past decade, extensive research into single-atom catalysts (SACs) has revealed that the catalytic behavior of metal adatoms is highly dependent on how they interact with their support. A strong dependence on the local coordination…
Covalent organic frameworks (COFs) have attracted significant attention due to their chemical versatility combined with a significant number of potential applications. Of particular interest are two-dimensional COFs, where the organic…
We study the problem of two harmonically trapped atoms in the presence of spin-orbital-angular-momentum (SOAM) coupling. The two-body energy spectrum is numerically calculated by utilizing the exact diagonalization method. We analyze how…
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
Sulfur-bearing molecules play an important role in prebiotic chemistry and planet habitability. They are also proposed probes of chemical ages, elemental C/O ratio, and grain chemistry processing. Commonly detected in diverse astrophysical…
Cold-atom experiments based on alkali-like atoms provide us with a tool to experimentally realize Hubbard models with a large number $N$ of components. The value of $N$ can be seen as a new handle to tune the properties of the system,…
The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…
We explore the combined impact of sulfur vacancies and electronic interactions on the optical properties of monolayer MoS$_2$. First, we present a generalized Anderson-Hubbard Hamiltonian that accounts for both randomly distributed sulfur…
We investigate the spin-orbit coupling (SOC) effects in $\alpha$- and $\kappa$-phase BEDT-TTF and BEDT-TSF organic salts. Contrary to the assumption that SOC in organics is negligible due to light C, S, H atoms, we show the relevance of…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…
We present results of a new model of sequential adsorption in which the adsorbing particles are correlated with the particles attached to the substrate. The strength of the correlations is measured by a tunable parameter $\sigma$. The model…