相关论文: Electrostatic design of polar metal-organic framew…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…
A detailed treatment of an electro-optical trap for polar molecules, realized by embedding an optical trap within a uniform electrostatic field, is presented and the trap's properties analyzed and discussed. The electro-optical trap offers…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
A large electric field is typically present in anodic or passive oxide films. Stresses induced by such a large electric field are critical in understanding the breakdown mechanism of thin oxide films and improving their corrosion…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
The advent of pi-stacked layered metal-organic frameworks (MOFs) opened up new horizons for designing compact MOF-based devices as they offer unique electrical conductivity on top of permanent porosity and exceptionally high surface area.…
We show that topological flat minibands can be engineered in a class of narrow gap semiconductor films using only an external electrostatic superlattice potential. We demonstrate that, for realistic material parameters, these bands are…
Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…
Long-lived emissive materials based on room temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF) are considered as the cornerstone of the development of optical sensors, security systems and solid-state…
Finding new two-dimensional (2D) materials with novel quantum properties is highly desirable for technological innovations. In this work, we studied a series of metal-organic frameworks (MOFs) with different metal cores and discovered…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…
Low dimensional structures comprised of ferroelectric (FE) PbTiO$_3$ (PTO) and quantum paraelectric SrTiO$_3$ (STO) are hosts to complex polarization textures such as polar waves, flux-closure domains and polar skyrmion phases. Density…
Spontaneous orientation polarization (SOP) of polar molecules is formed in vacuum-deposited films by tilting their permanent dipole moment against the substrate surface direction. In this study, we developed SOP molecules with high…
Metal-organic framework (MOF) thin-films show unmatched promise as smart membranes and photo-catalytic coatings. However, their nucleation and growth resulting from intricate molecular assembly processes are not well understood, yet crucial…
The implementation of log-pol transformation has recently introduced a new boost in electron optics with charged matter vortices, allowing to map conformally between linear and orbital angular momentum (OAM) states and to measure them. That…
Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…
The development of high-performance multifunctional polymer-based electronic circuits is a major step towards future flexible electronics. Here, we demonstrate a tunable approach to fabricate such devices based on rationally designed…
Metal-organic frameworks (MOFs) combine high porosity with structural fragility, raising important questions about their mechanical stability. We develop a rigidity-based framework in which spring networks parameterized by UFF4MOF are used…
Ferroelectric nematic phases are a new class of polar fluids in which spontaneous polarization is directly coupled to the orientational order, providing unique opportunities for creating self-organized materils with spatially modulated…