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The analysis of electron densities: From basics to emergent applications
The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …
computable and observable. Its topology allows gaining insight into the mechanisms of …
Quantifying aromaticity with electron delocalisation measures
Today's quantum chemistry methods are extremely powerful but rely upon complex
quantities such as the massively multidimensional wavefunction or even the simpler electron …
quantities such as the massively multidimensional wavefunction or even the simpler electron …
Semilocal kinetic energy density functionals on atoms and diatoms
T Wang, K Luo, R Lu - Journal of Chemical Theory and …, 2024 - ACS Publications
An accurate semilocal kinetic energy density functional (KEDF) is crucial for reliable orbital-
free density functional theory calculations. In our study, we assessed the performance of …
free density functional theory calculations. In our study, we assessed the performance of …
[HTML][HTML] The effects of monovalent metal cations on the crystal and electronic structures of Cs2MBiCl6 (M= Ag, Cu, Na, K, Rb, and Cs) perovskites
Lead-halide perovskites have attracted much attention over the past decade, while two main
issues, ie, the lead-induced toxicity and materials' instability, limit their further practice in …
issues, ie, the lead-induced toxicity and materials' instability, limit their further practice in …
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?
Adaptive quantum‐mechanics/molecular‐mechanics (QM/MM) methods feature on‐the‐fly
reclassification of atoms as QM or MM during a molecular dynamics (MD) simulation …
reclassification of atoms as QM or MM during a molecular dynamics (MD) simulation …