Article-Journal

The nature of the intermolecular interaction in (H2X)2 (X = O, S, Se)
We address the question whether (H2S)2and (H2Se)2are H-bonded clusters. Our wave function analyses indicate that these clusters are not …
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Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A
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Understanding Topological Insulators in Real Space
A real space understanding of the Su–Schrieffer–Heeger model of polyacetylene is introduced thanks to delocalization indices defined …
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Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition
AbstractHerein, we report a computational database for the complexes of alkali [Li(I), Na(I), K(I)] and alkaline‐earth [Be(II), Mg(II) …
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Aptamers targeting protein-specific glycosylation in tumor biomarkers: general selection, characterization and structural modeling
Binary recognition of the glycoprotein prostate specific antigen by aptamers: a tool for detecting aberrant glycosylation associated …
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Bond Order Densities in Real Space
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Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination
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Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy
AbstractWe describe an efficient implementation of the partition of the second‐order Møller–Plesset (MP2) correlation energy within the …
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Electronegativity equalization: taming an old problem with new tools
Electronegativity equalization is examined after understanding an atom-in-a-molecule as an open quantum system, characterized by a …
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Front Cover: Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions (ChemPhysChem 3/2020)
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