We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly ...
Nearly a third of US supercomputer time is spent on molecular modeling, a way to test-drive new drugs and materials on the computer before making them in the lab. The most accurate approach is the ...
Advancing the frontier of quantum chemistry by combining deep learning with Density Functional Theory (DFT) to unlock unprecedented accuracy and scalability in electronic structure simulations. At the ...
Abstract: Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have ...
The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.cgd.5c00919. Jupyter script for matrix stability evaluation (TXT ...
Solar Flare, X-ray Flux, Ionosphere, HF Propagation, Sudden Ionospheric Disturbance, Broadcast Transmitters Share and Cite: ...
Theoretical chemistry seeks to provide theories and explanations for chemical observations whilst also posing questions to be answered by future experiments. Playing a key role in physical chemistry, ...
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Aluminum-derived Nanotubes for Lung Cancer Detection
Advanced modeling reveals aluminum nitride nanotubes' ability to identify cancer-linked compounds in breath, paving the way ...
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