Article-Journal

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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Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach
We put forward a partition of the electronic energyEof semiempirical methods based on topological wavefunction analysis. This division …
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pH-dependent structural changes of arsenic oxoacids in solution and solid phase: Raman spectrometry and computational studies
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