相关论文: Thermodynamic descriptors to predict oxide formati…

Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…

We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…

Using dynamical density functional theory (DDFT) methods we investigate the laning instability of a sheared colloidal suspension. The nonequilibrium ordering at the laning transition is driven by non-affine particle motion arising from…

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…

Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…

High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…

In recent times, the use of machine learning in materials design and discovery has aided to accelerate the discovery of innovative materials with extraordinary properties, which otherwise would have been driven by a laborious and…

We use the dynamic length and time scale separation in suspensions to formulate a general description of colloidal thermophoresis. Our approach allows an unambiguous definition of separate contributions to the colloidal flux and clarifies…

We present dynamic density functional theory (DDFT) incorporating general inhomogeneous, incompressible, time dependent background flows and inertia, describing externally driven passive colloidal systems out of equilibrium. We start by…

The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…

The dynamical properties of classical fluids at pico-liter scale attract experimentally and theoretically much attention in the soft-matter and biophysics communities, due to the appearance of the microfluidics, also called 'lab-on-a-chip',…

Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical ab initio method for studying solids under photoexcitation, we develop a momentum-resolved real-time time…

Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…

As modern electronic devices are increasingly miniaturized and integrated, their performance relies more heavily on effective thermal management. Two-phase cooling methods enhanced by porous surfaces, which capitalize on thin-film…

Understanding and predicting the behavior of liquid matter across length scales, using only the microscopic interactions encoded in the Schr\"odinger equation, remains a central challenge in the physical sciences. Achieving this goal…

Applications of metallic metamaterials have generated significant interest in recent years. Electromagnetic behavior of metamaterials in the optical range is usually characterized by a local-linear response. In this article, we develop a…

Thermodynamic bulk phase diagrams have become the roadmap used by researchers to identify alloy compositions and process conditions that result in novel materials with tailored microstructures. Recent experimental studies show that changes…

Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…

Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD) modeling is especially important for establishing accurate…

We present an efficient criterion for probing the critical temperature of hydrogen based superconductors. We start by expanding the applicability of 3D descriptors of electron localization to superconducting states within the framework of…