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 ...
A neural-network potential developed in Japan enables simulations of 100,000-atom silicon crystals, revealing that ...
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 ...
His research uses computational tools, such as density functional theory and molecular dynamics, to probe macroscale ...
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 ...
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, ...
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 ...
Living organisms, ecosystems and the planet Earth are, from a physics point of view, examples of extraordinarily large and complex systems that are not in thermal equilibrium. To physically describe ...
Researchers developed an AI-assisted computational pipeline that combines symmetry-guided screening, machine learning, and density functional theory to search for altermagnetic metal-organic ...
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