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Academic Article
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In the pursuit of small "red shift" of C-H stretching vibrational frequency of C-H...pi interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results.
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Academic Article
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Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics.
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Academic Article
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Computational study on C-H...p interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene.
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Academic Article
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Role of the multipolar electrostatic interaction energy components in strong and weak cation-p interactions.
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Academic Article
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Structural, energetic, spectroscopic and QTAIM analyses of cation-p interactions involving mono- and bi-cyclic ring fused benzene systems.
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Academic Article
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Binding of Alkali Metal Ions with 1,3,5-Tri(phenyl)benzene and 1,3,5-Tri(naphthyl)benzene: The Effect of Phenyl and Naphthyl Ring Substitution on Cation-p Interactions Revealed by DFT Study.
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Academic Article
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Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies.
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Academic Article
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Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study.
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Academic Article
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QSAR modeling of acute toxicity by balance of correlations.
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Academic Article
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Structures and energetics of the cation-pi interactions of Li+, Na+, and K+ with cup-shaped molecules: effect of ring addition to benzene and cavity selectivity.
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Concept
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Benzene
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