相关论文: Diffusion of Small Molecules in Metal Organic Fram…

Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempirical van der Waals density-functional (vdW-DF) approach, it…

This study introduces a novel method to investigate in-situ light transport within optically thick ensembles of cold atoms, exploiting the internal structure of alkaline-earth metals. A method for creating an optical excitation at the…

We theoretically study the transport properties of self-propelled particles on complex structures, such as motor proteins on filament networks. A general master equation formalism is developed to investigate the persistent motion of…

A microscopic mechanism of low-pressure insertion and separation of chain-like molecules in host matrices is proposed. It is shown that the intramolecular correlations combined to appropriate host activities are responsible for a…

Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we investigate the polaron stability and its effect on the Li-ion…

Charge migration is a ubiquitous phenomenon with profound implications throughout many areas of chemistry, physics, biology and materials science. The long-term vision of designing functional materials with tailored molecular scale…

Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…

Metal-Organic frameworks (MOFs) are promising candidates for advanced photocatalytically active materials. These porous crystalline compounds have large active surface areas and structural tunability and are thus highly competitive with…

Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…

The layered organic compounds, kappa-(BEDT-TTF)_2Cu[N(CN)_2X (X=Cl, Br) are metals at ambient temperatures. At low temperatures, the Cl compound is a weakly ferromagnetic Mott insulator while the isostructural Br compound is a…

Understanding how light interstitials migrate in chemically complex alloys is essential for predicting defect dynamics and long-term stability. Here, we introduce a spectral sampling framework to quantify boron diffusion activation energies…

Thin molecular films under model conditions are often exploited as benchmarks and case studies to investigate the electronic and structural changes occurring on the surface of metallic electrodes. Here we show that the modification of a…

Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…

While molecular machines play an increasingly significant role in nanoscience research and applications, there remains a shortage of investigations and understanding of the molecular gear (cogwheel), which is an indispensable and…

Recent air pollution issues have raised significant attention to develop efficient air filters, and one of the most promising candidates is that enabled by nanofibers. We explore here selective molecular capture mechanism for volatile…

We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…

Diffusion of chemicals or tracer molecules through complex systems containing irregularly shaped channels is important in many applications. Most theoretical studies based on the famed Fick-Jacobs equation focus on the idealised case of…

Diffusive transport of particles or, more generally, small objects is a ubiquitous feature of physical and chemical reaction systems. In configurations containing confining walls or constrictions transport is controlled both by the…

Complex organic molecules are ubiquitous companions of young low-mass protostars. Recent observations suggest that their emission stems, not only from the traditional hot corino, but also from offset positions. In this work, 2D…

Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…