Article-Journal

Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools
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Dative and Electron‐Sharing Bonding in C2F4
AbstractThe reaction pathway for the rupture of the carbon–carbon double bond of C2F4 has been calculated with ab initio methods at the …
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Decoding real space bonding descriptors in valence bond language
Real space bonding descriptors are orbital invariant indices that can be obtained independently of the theoretical framework used to …
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From quantum fragments to Lewis structures: electron counting in position space
From quantum atoms to electron counting the rs-AdNCP strategy: a Lewis structure through (nc,2e) functions.
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Halogen Bonds in Clathrate Cages: A Real Space Perspective
AbstractIn this paper we present real space analyses of the nature of the dihalogen‐water cage interactions in the 512 and 51262 …
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Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions
AbstractThe interacting quantum atoms (IQA) method decomposes the total energy of a molecular system in terms of one‐ and two‐center …
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Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions
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Real space bond orders are energetic descriptors
Orbital invariant position space techniques are used to show a theoretical link between the conventional concept of bond order and the …
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Real‐Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength
AbstractA rigorous definition of intrinsic bond strength based on the partitioning of a molecule into real‐space fragments is …
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Revitalizing the concept of bond order through delocalization measures in real space
Quantum mechanical bond orders are obtained from integration of the exchange–correlation density between topological atoms.
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