Orbital-based bonding analysis in solids Article Swipe

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Peter C. Müller , Linda S. Reitz , David Schnieders , Richard Dronskowski ·

YOU? · · 2025 · Open Access · · DOI: https://doi.org/10.1039/d5sc02936h

The wave function remains central to understanding chemical bonding, with orbitals allowing to analyse various interactions most conveniently, as exemplified for molecular solids using the LOBSTER package extracting them from plane-wave calculations.

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Type: review
Language: en
Landing Page: https://doi.org/10.1039/d5sc02936h
PDF: https://pubs.rsc.org/en/content/articlepdf/2025/sc/d5sc02936h
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Cited By: 3
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DOI: https://doi.org/10.1039/d5sc02936h

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Title: Orbital-based bonding analysis in solids

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Publication year: 2025

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Publication date: 2025-01-01

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Authors: Peter C. Müller, Linda S. Reitz, David Schnieders, Richard Dronskowski

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