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, ...
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New method predicts how stretching metals shifts catalytic activity
A computational method published in Cell Reports Physical Science offers a transferable way to predict how lattice strain shifts adsorption energies and reaction barriers across multiple ...
The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...
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, ...
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, ...
Funding is provided via the China Scholarship Council. Available to Chinese applicants only. Applicant required to start in September 2026. The studentship arrangement will cover overseas tuition fees ...
Deep-Learning Paradigm Achieves Global Precision in Nuclear Charge Density PredictionsThe charge density distribution of an ...
A breakthrough deterministic physics kernel delivers molecular, materials, and reaction screening across three ...
Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...
Researchers have applied physics theory and calculations to predict the presence of two new phenomena -- interspecies radiative transition (IRT) and the breakdown of the dipole selection rule -- in ...
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