A general-purpose formal charge polarizable force field for cementitious systems, CementFF4, is presented. The force field includes the following species: Ca, Si, O, H, Al, Zn, OH− and H2O. The force field is a significant extension of previous force field ...
Hydrogels have emerged as promising materials for bioelectronic interfaces due to their tissue-like properties and high-water content. However, conventional hydrogels often suffer from poor electrical conductivity and mechanical stability, limiting their p ...
An equimolar NiCoFeCrGa high entropy alloy having dual-phase composition was studied, where the constituent phases exhibit distinct mechanical properties. Micropillars with various diameters were created from two differently heat treated samples, then they ...
We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...
Nature is abundant in material platforms with anisotropic permittivities arising from symmetry reduction that feature a variety of extraordinary optical effects. Principal optical axes are essential characteristics for these effects that define light-matte ...
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...
Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...
The rapidly evolving field of inorganic solid-state electrolytes (ISSEs) has been driven in recent years by advances in data-mining techniques, which facilitates the high-throughput computational screening for candidate materials in the databases. The key ...
Black phosphorus (bP) is a crystalline material that can be seen as an ordered stacking of two-dimensional layers, which results in outstanding anisotropic physical properties. The knowledge of its pressure (P)-temperature (T) phase diagram, and in particu ...
The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...
Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...
Three-dimensional topological semimetals have emerged as strong candidates to probe new fundamental physical phenomena that could be exploited to develop next generation electronics. However, many aspects of their electronic properties remain unclear. Thi ...
