DFT simulations show that five common electrolyte anions interact with sodiated MoS2 surfaces in strikingly different ways, ...

New materials and catalysts have the potential to transform everything from food production and medicine to batteries and ...

Methisazone is one of the most historically intriguing molecules in antiviral chemistry, an isatin-derived thiosemicarbazone that was once deployed clinically against smallpox complications long ...

MoleculeMind, an AI-native bioengineering infrastructure company, announced that research on its proprietary AI-driven ...

Condensed matter modelling seeks to predict the structure, electronic behaviour and functional properties of solids and interfaces by solving the equations of quantum mechanics. Central to this effort ...

Theory, computation, and simulation are foundational to modern energy research. Theoretical understanding reveals why materials and systems behave as they do, predicting performance before experiments ...

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 ...

His research uses computational tools, such as density functional theory and molecular dynamics, to probe macroscale ...

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...