Article-Journal

Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density
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Structural effects of trifluoromethylation and fluorination in gold(i) BIPHEP fluorothiolates
Ligand effects on the non-covalent interactions of phosphine gold(i) fluorothiolates were analysed using the QTAIM and NCI.
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The bifunctional catalytic role of water clusters in the formation of acid rain
Modern bonding analyses indicate that water clusters in the formation of H2SO4in acid rain (left) resemble bifunctional organocatalysts …
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Where Does Electron Correlation Lie? Some Answers from a Real Space Partition
AbstractWe discuss an intra‐ and interatomic partition of the electron correlation energy (Ecorr) within the interacting quantum atoms …
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π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i)
Experimentally observed gold bonding interactions in crystal structures were examined through wavefunction analyses, such as QTAIM and …
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Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chains
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Decay rate of real space delocalization measures: a comparison between analytical and test systems
We examine in this contribution the possible relation between the spatial decay rate of real space delocalization measures and the …
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Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities
The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction …
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Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
The recovery of the total molecular energy from the IQA energy components for a B3LYP wave function is now possible.
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How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects.
AbstractDespite the fact that transferability and chemistry go hand in hand, transferability studies in electronically excited states …
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