Article-Journal

A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives
The somewhat elusive concept of aromaticity plays an undeniable role in the chemical narrative, often being considered the principal …
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A real space picture of the role of steric effects in SN2 reactions
AbstractWithin substitution reactions, the Bimolecular Nucleophilic Substitution (SN2) reaction mechanism is one of the most frequently …
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Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulations
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Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in molecules
Real space chemical bonding descriptors, such as the electron localization function or the Laplacian of the electron density, have been …
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Collective interactions among organometallics are exotic bonds hidden on lab shelves
AbstractRecent discovery of an unusual bond between Na and B in NaBH3− motivated us to look for potentially similar bonds, which …
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Cover and Cover Story - Organics, Volume 3, Issue 4 (December 2022)
Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?
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Kinetics and Thermodynamics of the Diels-Alder Addition to Fullerenes
Localization and Delocalization in Solids from Electron Distribution Functions
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NNAIMQ: A neural network model for predicting QTAIM charges
Atomic charges provide crucial information about the electronic structure of a molecular system. Among the different definitions of …
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