相关论文: Metal-Polypyridyl Complexes in Electronic Circuits
Recent theoretical investigations have indicated that rapid optical cycling should be feasible in complex polyatomic molecules with diverse constituents, geometries and symmetries. However, as a composite molecular mass grows, so does the…
Mean-field theory is used to model polyelectrolyte adsorption and the possibility of overcompensation of charged surfaces. For charged surfaces that are also chemically attractive, the overcharging is large in high salt conditions,…
Strong coupling between molecules and quantized fields has emerged as an effective methodology to engineer molecular properties. New hybrid states are formed when molecules interact with quantized fields. Since the properties of these…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We show that optical properties of linear molecular aggregates undergo drastic changes when aggregates are deposited on a metal surface. The dipole-dipole interactions of monomers with their images can result in strong {re-structuring of…
The transport properties of interacting electrons for which the spin degree of freedom is taken into account are numerically studied for small two dimensional diffusive clusters. On-site electron-electron interactions tend to delocalize the…
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and…
Metamaterials are composed of periodic subwavelength metal/dielectric structures that resonantly couple to the electric and/or magnetic components of the incident electromagnetic fields, exhibiting properties that are not found in nature.…
Composites are ideally suited to achieve desirable multifunctional effective properties since the best properties of different materials can be judiciously combined with designed microstructures. Here we establish cross-property relations…
We discuss the usefulness of Born-Oppenheimer potential surfaces for nuclear dynamics for molecules strongly coupled to metal surfaces. A simple model demonstrating the construction of such surface for a molecular junction is discussed.
We present a model for molecular materials made up of polar and polarizable molecular units. A simple two state model is adopted for each molecular site and only classical intermolecular interactions are accounted for, neglecting any…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
Organic electrochemical transistors formed by in operando electropolymerization of the semiconducting channel are increasingly becoming recognized as a simple and effective implementation of synapses in neuromorphic hardware. However, very…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
Multipoles provide a systematic framework for describing the electronic structures of quantum materials from a symmetry perspective. Thermodynamic multipole moments in crystalline solids exhibit direct microscopic connections to certain…
Recently there has been an increase in demand for soft and biocompatible electronic devices capable of withstanding large stretch. Ionically conductive polymers present a promising class of soft materials for these emerging applications due…
Tunable composite materials with interesting physical behavior can be designed through integrating unique optical properties of solid nanostructures with the facile responses of soft matter to weak external stimuli, but this approach…
Metallic contaminants in complex heterostructures are important topics due to their significant roles in determining physical properties as well as device performance. Heterostructures of polyimide via on Al pad and Cu redistribution layer…
Nanolayered post-transition metal monochalcogenides (PTMMCs) stand out as promising advanced two-dimensional (2D) materials. Beyond inheriting the general advantages associated with traditional 2D materials, they exhibit unique properties,…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…