相关论文: Using Molecular Dynamics to Model the Binding Affi…

Spiroborate anions based inorganic electrolytes and ionic liquids (ILs) have fascinating electrochemical and tribological properties, and have received widespread attention in industrial applications. Molecular chiralities of spiroborate…

The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO$_2$) and ammonia (NH$_3$), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we…

Under operating conditions, the dynamics of water and ions confined within protonic aluminosilicate zeolite micropores are responsible for many of their properties, including hydrothermal stability, acidity and catalytic activity. However,…

Group 4 transition metal nitride (TMN) nanoparticles (NPs) display strong plasmonic responses in the visible and near-infrared regimes, exhibit high melting points and significant chemical stability and thus are potential earth-abundant…

We study the mechanical and electronic properties of heterobilayers composed of black phosphorus (BP) on hexagonal boron nitride (hBN) and of blue phosphorus (\Pblue) on hBN by means of ab-intio density functional theory. Emphasis is put on…

Hydroxyapatite (HAp) is the primary mineral component of various mineralized tissues in the human body, including bone and teeth, where it performs critical roles of structural support and load transmission. In the context of dental health,…

Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…

This study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals (vdW) interactions between water and hexagonal boron nitride (h-BN) at their interface. Benchmarked against the strongly…

We use dynamic nuclear polarization (DNP) enhanced nuclear magnetic resonance (NMR) at liquid helium temperatures to directly detect hydrogen attached to the surface of silicon microparticles. The proton NMR spectrum from a dry sample of…

We perform ab initio calculations that indicate that the relative stability of antiphase boundaries (APB) with armchair and zigzag chiralities in monolayer boron nitride (BN) is determined by the chemical potentials of the boron and…

A combined experimental/theoretical approach has been used to investigate the role of water in modifying the microscopic interactions characterizing the optical response of butyl-ammonium nitrate (BAN) water solutions. Raman spectra,…

In this work, we present a systematic first-principles density-functional theory based study of geometry, electronic structure, and optical properties of armchair phosphorene nanoribbons (APNRs), with the aim of understanding the influence…

The adsorption of single atoms on pristine and defected hexagonal boron nitride (h-BN) was systematically investigated using density functional theory. Elements from the first three rows of the periodic table, together with selected…

Crystalline black nitrogen (BN) is an allotrope of nitrogen with the black phosphorus (BP) structure recently synthesized at high pressure by two independent research groups [Ji et al., Sci. Adv. 6, eaba9206 (2020); Laniel et al., Phys.…

We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…

We determine potentials of the mean force for interactions of amino acids with four common surfaces of ZnO in aqueous solutions. The method involves all-atom molecular dynamics simulations combined with the umbrella sampling technique. The…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

Using a first principles density functional electronic structure method, we study the energy gaps and magnetism in bilayer graphene nanoribbons as a function of the ribbon width and the strength of an external electric field between the…

NMR is the technique of election to probe the local properties of materials. Herein we present the results of density functional theory (DFT) \textit{ab initio} calculations of the NMR parameters for fluorapatite (FAp), a calcium…

Boron, nitrogen and carbon are neighbors in the periodic table and can form strikingly similar twin structures-hexagonal boron nitride (hBN) and graphene-yet nanofluidic experiments demonstrate drastically different water friction on them.…