Related papers: Progress, challenges and perspectives of computati…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of…
All solid state batteries are claimed to be the next-generation battery system, in view of their safety accompanied by high energy densities. A new advanced, multiscale compatible, and fully three dimensional model for solid electrolytes is…
Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…
All-solid-state batteries (ASSBs) offer a promising route to safer batteries with superior energy density compared to conventional Li-ion batteries (LIBs). However, the design of the composite cathode and optimization of the underlying…
The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Dye-sensitized solar cells (DSC), built upon organic/inorganic hybrid materials, are promising third generation solar cells, which attract wide attentions due to their low-cost, flexibility and environment-friendly properties. We review…
Lithium-sulfur batteries (LSBs) represent one of the most promising next-generation energy storage technologies, offering exceptionally high energy densities. However, their widespread adoption remains hindered by challenges such as…
Recent advances in machine learning (ML) have expedited materials discovery and design. One significant challenge faced in ML for materials is the expansive combinatorial space of potential materials formed by diverse constituents and their…
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing computational/experimental databases. While these methods have…
An analysis of the dynamics is performed, of exactly solvable models for fragile and strong glasses, exploiting the partitioning of the free energy landscape in inherent structures. The results are compared with the exact solution of the…
With the advances in materials and integration of electronics and thermoelectrics, the demand for novel crystalline materials with ultimate high/low thermal conductivity is increasing. However, search for optimal thermal materials is…
Computational studies of basic models of strongly-correlated electron systems can provide guidance in the search for new materials as well as insight into the physical mechanisms responsible for their properties. Here, we illustrate this by…
Atomic cells made by anodically bonding silicon and borosilicate glasses are widely used in atomic devices. One inherent problem in these cells is that the silicon material blocks beams with wavelengths shorter than 1000 nm, which limits…
Within the last decade much progress has been made in the experimental realisation of quantum computing hardware based on a variety of physical systems. Rapid progress has been fuelled by the conviction that sufficiently powerful quantum…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Organic solid-state lasers are reviewed, with a special emphasis on works published during the last decade. Referring originally to dyes in solid-state polymeric matrices, organic lasers also include the rich family of organic…
Solid state batteries have emerged as a potential next-generation energy storage device due to safety and energy density advantages. Development of electrolyte is one of the most important topics in solid state batteries. Electrochemical…