Article-Journal

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation
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Electron-pair bonding in real space. Is the charge-shift family supported?
Charge-shift bonding (CSB) has been introduced as a distinct third family of electron-pair links that adds to the covalent and ionic …
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Exotic Bonding Regimes Uncovered in Excited States
Abstract Real‐space tools were employed to show that the chemical bonding scenario used routinely to understand ground states lacks the …
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Fluorine conformational effects characterized by energy decomposition analysis
Fluorine associated classical and quantum effects are quantified by the interacting quantum atoms method to identify the factors …
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Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal Cleft
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On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds
AbstractThe increasing availability of real‐space interaction energies between quantum atoms or fragments that provide a chemically …
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On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids
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Partition of electronic excitation energies: the IQA/EOM-CCSD method
We put together equation of motion coupled cluster theory and the interacting quantum atoms electronic energy partition to determine …
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Quantum Chemical Topology as a Theory of Open Quantum Systems
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Reply to the ‘Comment on “Decoding real space bonding descriptors in valence bond language”’ by S. Shaik, P. Hiberty and D. Danovich, Phys. Chem. Chem. Phys., 2019, 21, DOI: 10.1039/C8CP07225F
The concerns posed by S. Shaik, P. Hiberty and D. Danovich regarding the mapping between quantum chemical topology (QCT) and valence …
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