Simulations comparing aluminum oxide models with differing amounts of corrugation demonstrate the significance of hydroxyl ...

Researchers at the University of Illinois Urbana-Champaign have developed a new theoretical framework that could dramatically ...

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 ...

Density Functional Theory (DFT) has emerged as a pivotal tool in quantum mechanical simulations for investigating the electronic structure of matter, offering a balance between computational ...

Chlorine is an essential industrial chemical used in products ranging from disinfectants to plastics. Yet producing chlorine ...

A review of previous attempts to test hypotheses derived from the functional theory of stratification suggests that to test the theory as formulated by Davis and Moore, the unit of analysis must be ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

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 ...

A study provides new guidance for designing sodium-ion batteries, which are emerging as a less expensive and more ...

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 ...