Article-Journal

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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Stability and trans Influence in Fluorinated Gold(I) Coordination Compounds
We examined the Au–P and Au–X chemical bonding scenario throughout the series of compounds of the general formula [AuX(LP)] wherein LP …
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A multipolar approach to the interatomic covalent interaction energy
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An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.
A metal or an insulator is known to be determined through the divergence or convergence of the localization tensor, which is now shown …
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Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective
This work provides a novel interpretation of elementary processes of photophysical relevance from the standpoint of the electron …
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Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex
The conformational entropies of cyclodextrins and of the β-CD/nabumetone complex are assessed by means of extensive MD simulations.
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Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde
We investigate the cooperative and anticooperative effects of resonance assisted hydrogen bonds through potential energy curves and …
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Cover Feature: Where Does Electron Correlation Lie? Some Answers from a Real Space Partition (ChemPhysChem 24/2017)
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Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations
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