相关论文: Can we predict interface dipoles based on molecula…

Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…

Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

Hybrid organic/inorganic interfaces have been widely reported to host emergent properties that go beyond those of their single constituents. Coupling molecules to the recently discovered topological insulators, which possess a linearly…

The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…

Heterostructures composed of transition metal dichalcogenides (TMDCs) and organic molecules have been extensively explored for optoelectronic devices. To maximize their application potential, it is essential to investigate the electronic…

We show that interlayer charge transfer in 2D materials can be driven by an in-plane electric field, giving rise to electrical multipole generation in linear and second order of in-plane field. The linear and nonlinear effects have quantum…

We consider the adsorption of a random heteropolymer onto an interface within the model by Garel et al. [1] by taking into account self-interactions between the monomers. Within the replica trick and by using a self-consistent preaveraging…

The wide research interest for the potential nanoelectronics applications are attracted by the organic and inorganic monolayer materials. In this work, we have studied the organic monolayer such as trichloro…

Recent advances in many-body physics have made it possible to study correlated electron systems at the two-particle level. In Dynamical Mean-Field theory, it has been shown that the metal-insulator phase diagram is closely related to the…

Inserting molecular monolayers within metal / semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as…

The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…

We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…

The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…

Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…

Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. We perform $G_0W_0$ calculations to determine the…

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…

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…

In this paper, effect of dipole-dipole interactions on nonlinear optical properties of the system of randomly located semiconductor nanoparticles embedded in bulk dielectric matrix is investigated. This effect results from the nonzero…

Interpolation methodologies have been widely used within the domain of indoor positioning systems. However, existing indoor positioning interpolation algorithms exhibit several inherent limitations, including reliance on complex…