Article-Journal

A one-electron perspective on dative and ionic bonding
Many ionic and dative bonds are better described as being formed by an electron pair where only one of the two electrons actively …
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An IQA/QTAIM Approach to the Chalcogen Bond
Chalcogen bonds (ChBs) are often interpreted as -hole driven electrostatic interactions between a chalcogen atom and a Lewis base, yet …
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Assessment of Energy Effects Determining cis-trans Proline Isomerization in Dipeptides
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Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory
ABSTRACT The Ehrenfest force (EhF) field, which acts on the electron distribution of molecules, offers a force‐based framework to probe …
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Collective Interactions in Ion Pairs
ABSTRACT Collective interactions represent a recently proposed bonding mode in which stabilization arises not from a localized …
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Donor–Acceptor Strength from the Real-Space-Partitioning of One Particle Transition Density Matrix
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Ionic, Directional, and Collective Interaction Regimes in Doped B12 Clusters: An IQA Perspective
Abstract Doping can alter boron clusters in strikingly different ways, ranging from weak ionic stabilization to strongly localized and …
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Local spin of atoms in molecules: relation to electron localization and delocalization
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Minimum Hydration Shells of Small Polar Organic Hydrogen-Bond Acceptors in Explicit Water Clusters
Water plays an active role in organic chemistry, yet the number of explicit water molecules required to describe the local solvation …
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On the impact of nuclear quantum effects on quantum chemical topology
It is well established that nuclear quantum effects (NQEs) can significantly impact the structure and reactivity of molecules …
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