相关论文: Multiscale Modelling of Lytic Polysaccharide Monoo…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
Biomolecular condensates such as membraneless organelles, underpinned by liquid-liquid phase separation (LLPS), are important for physiological function, with electrostatics -- among other interaction types -- being a prominent force in…
Advanced interface engineering provides a way to control the ground state of correlated oxide heterostructures, which enables the shaping of future electronic and magnetic nanodevices with enhanced performance. An especially promising and…
X-ray diffraction pattern and Raman spectrum authenticate the monoclinic P21/n structure of polycrystalline Pr$_2$ZnMnO$_6$ (PZM) synthesized by the solid-state reaction technique. The X-ray photoemission spectrum suggests the existence of…
Developing a green and cost-effective catalytic system for the selective oxidation of biomass-derived alcohols is vital for the sustainable synthesis of fine chemicals. Herein, highly dispersed subnanometric amorphous CoOx clusters in…
Interfaces between correlated complex oxides are promising avenues to realize new forms of magnetism that arise as a result of charge transfer, proximity effects and locally broken symmetries. We report upon the discovery of a non-collinear…
Subsurface oxygen in oxide-derived copper catalysts significantly influences CO$_2$ activation. However, its effect on the molecular charging process, the key to forming the CO$_2^{\delta-}$ intermediate, remains poorly understood. We…
We perform first-principles quantum mechanical studies of dioxygen ligand binding to the hemocyanin protein. Electronic correlation effects in the functional site of hemocyanin are investigated using a state-of-the-art approach, treating…
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincblende structures of manganese oxide using fixed node diffusion Monte Carlo (DMC). Manganese oxide is a correlated, antiferromagnetic material…
High-entropy alloys (HEAs) were presumed to have a configurational entropy as high as that of an ideally mixed solid solution (SS) of multiple elements in near-equal proportions. However, enthalpic interactions inevitably render such…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…
The deposition of a monolayer by direct self-assembly from solution of an active spin-crossover (SCO) complex via chemisorption has been achieved starting from the perchlorate salt of Co(II) bis(4-(4-carboxyphenyl)-2,2:6,2-terpyridine).…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
Recent experimental advances in realizing degenerate quantum dipolar gases in optical lattices and the flexibility of experimental setups in attaining various geometries offer the opportunity to explore exotic quantum many-body phases…
Effective interactions between charged particles dispersed in an electrolyte are most commonly modeled using the Derjaguin-Landau-Verwey-Overbeek (DLVO) potential, where the ions in the suspension are coarse-grained out at mean-field level.…
Molecular dynamics simulations of diluted (~2.5 weight percent) aqueous solutions of two polyelectrolytes, namely sodium carboxy methyl cellulose (CMC) and sodium poly(acrylate) (PAA) have been performed. Water and counterions were taken…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction…
The detection, removal and reduction of hydrogen peroxide is of significant importance for its increasing application in the areas of environment, food, electrochemistry and clinical laboratory. Herein the dissociative adsorption behavior…
Developing good performance and low-cost oxygen permeable membranes for CO2 capture based on the oxy-fuel concept is greatly desirable but challenging. Despite tremendous efforts in exploring new CO2-stable dual-phase membranes, its…
Two-dimensional (2D) layered dielectrics offers a compelling route towards the design of next-generation ultimately compact nanoelectronics. Motivated by recent high-throughput computational prediction of LaO$X$ ($X$ = Br, Cl) as an…