Article-Journal

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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QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach
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Questioning the orbital picture of magnetic spin coupling: a real space alternative
The prevailing magnetic spin coupling paradigm is based on a one-electron picture, and is therefore orbital dependent and …
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Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculations
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Stronger-together: the cooperativity of aurophilic interactions
The unprecedented analysis of the energy distribution in multiple aurophilic interactions demonstrates the cooperative nature of Au⋯Au …
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The role of references and the elusive nature of the chemical bond
Abstract Chemical bonding theory is of utmost importance to chemistry, and a standard paradigm in which quantum mechanical interference …
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Theoretical Study on the Diels–Alder Reaction of Fullerenes: Analysis of Isomerism, Aromaticity, and Solvation
Fullerenes are reactive as dienophiles in Diels–Alder reactions. Their distinctive molecular shape and properties result in interesting …
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Toward Reliable and Insightful Entropy Calculations on Flexible Molecules
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A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy
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