INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...
My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...
Condensed matter modelling encompasses a spectrum of methodologies aimed at deciphering the intimate properties of solids and liquids by combining rigorous quantum mechanical theory with computational ...
Density functional theory (DFT) has emerged as a robust computational framework for analysing fluid systems at the molecular level, offering detailed insights into phase behaviour, interfacial ...
Figure 3: Simulated reaction of metal-doped iron sulfides catalyzing the H₂-driven reduction of CO₂ under various terrestrial hot spring conditions. Figure 4: Density Functional Theory (DFT) ...
In a significant stride towards sustainable energy solutions, a team of international researchers has uncovered the effects of pressure on the properties of tin-based halide perovskites, potentially ...
U.S. branch of Japanese AI startup Matlantis, which uses atomic-scale AI-based simulation to accelerate global materials discovery, specializing in computational materials research to drive adoption ...
10don MSN
A familiar magnet gets stranger: Why cobalt's topological states could matter for spintronics
The element cobalt is considered a typical ferromagnet with no further secrets. However, an international team led by HZB researcher Dr. Jaime Sánchez-Barriga has now uncovered complex topological ...
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