相关论文: Ion correlations explain kinetic selectivity in di…
Originating from the pioneering study of Alan Turing, the bifurcation analysis predicting spatial pattern formation from a spatially uniform state for diffusing morphogens or chemical species that interact through nonlinear reactions is a…
Ion-conducting solid electrolytes are widely used for a variety of purposes. Therefore, designing highly ion-conductive materials is in strongly demand. Because of advancement in computers and enhancement of computational codes, theoretical…
Surface oxides are associated with two-level systems (TLSs) that degrade the performance of niobium-based superconducting quantum computing devices. To address this, we introduce a predictive framework for selecting metal capping layers…
The identification and classification of transitions in topological and microstructural regimes in pattern-forming processes are critical for understanding and fabricating microstructurally precise novel materials in many application…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
We consider the problem of optimal reactive synthesis - compute a strategy that satisfies a mission specification in a dynamic environment, and optimizes a performance metric. We incorporate task-critical information, that is only available…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically…
Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-property relationships across the chemical space. Here, we…
Due to their remarkable mechanical and chemical properties, Ti-Al based materials are attracting considerable interest in numerous fields of engineering, such as automotive, aerospace, and defense. With their low density, high strength, and…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
Correlated transition metal oxides present exciting prospects as switches or memory and storage devices owing to the possibility to control electronic properties using various external stimuli. While their complex behaviour is known to stem…
Chemical reactions involving diffusion of reactants and subsequent chemical fixation steps are generally termed "diffusion-influenced" (DI). Virtually all biochemical processes in living media can be counted among them, together with those…
An atomistic study of the order-effect occurring in Li$_{x}$CoO$_{2}$ at $x=0.5$ is presented and an explanation for the computationally and experimentally observed dip in the Li diffusivity is proposed. Configurations where a single…
Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
We consider slow, steady transport for the normal state of the superconductor La$_2$CuO$_{4+\delta}$ in a one-dimensional geometry, with surface fluxes sufficiently general to permit oxygen to be driven into the sample (``loaded'') either…
Generating realistic motions for digital humans is a core but challenging part of computer animations and games, as human motions are both diverse in content and rich in styles. While the latest deep learning approaches have made…
Microstructure often dictates materials performance, yet it is rarely treated as an explicit design variable because microstructure is hard to quantify, predict, and optimize. Here, we introduce an image centric, closed-loop framework that…