相关论文: Ionic Organic Cage-encapsulating Phase-transferabl…
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…
Developing efficient, fast performing and thermally stable Silver iodide based fast ion conducting solids are of great interest for resistive switching applications, but still remain challenges. Metallization in bulk, behavior of threshold…
We investigated metal-insulator transitions for double layer two-dimensional electron hole systems in transition metal dicalcogenides (TMDC) stacked on opposite sides of thin layers of boron nitride (BN). The interparticle interaction is…
Ionic Liquids (ILs) are organic molten salts characterized by the total absence of solvent. They show remarkable properties: low vapor pressure, high ionic conductivity, high chemical, thermal and electrochemical stability. These…
The crystal and magnetic structures of the specified CMR manganite system have been studied as a function of $y=(0.2-1)$ across the metal-insulator (MI) transition, and of the oxygen mass ($^{16}$O, $^{18}$O). We quantitatively show how the…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
Cold ions in traps are well-established, highly controllable quantum systems with a wide variety of applications in quantum information, precision spectroscopy, clocks and chemistry. Nanomechanical oscillators are used in advanced sensing…
We present a thermodynamic analysis of the driving forces for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, we analyze…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
We demonstrate tunable spin-spin couplings between trapped atomic ions, mediated by laser forces on multiple transverse collective modes of motion. A $\sigma_x \sigma_x$-type Ising interaction is realized between quantum bits stored in the…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
Metal organic frameworks are porous materials composed of metal ions or clusters coordinated by organic molecules. As a response to applied uniaxial pressure, molecules of straight shape in the framework start to buckle. Under sufficiently…
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…
We investigate the clustering and phase separation of a model of ultrasoft, oppositely charged macroions by a combination of Monte Carlo and Molecular Dynamics simulations. Static and dynamic diagnostics, including the dielectric…
We propose loading trapped ions into microtraps formed by an optical lattice. For harmonic microtraps, the Coulomb coupling of the spatial motions of neighboring ions can be used to construct a broad class of effective short-range…
We have shown, both experimentally and theoretically, that the metal-induced gap states (MIGS) can exist in epitaxially grown organic insulator/metal interfaces. The experiment is done for alkane/Cu(001) with an element-selective near edge…
Microfluidic channels with embedded ion permselective medium under the application of electric current are commonly used for electrokinetic processes as on-chip ion concentration polarization (ICP) and bioparticle preconcentration to…
Metal-nanoclusters (NC), deposited by magnetron-based nanocluster source coupled with quadrupole mass filter (QMF) assembly having independent control over its size and density, are used in fabricating NC-based non-volatile memory (NVM)…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
Solid polymer electrolytes (SPEs) are ion-containing solid materials composed of a polymer matrix that enables ionic transport while maintaining the mechanical stability. The conventional wisdom is that for a high ion concentration, ions…