Article-Journal

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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Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach
AbstractAmong the different noncovalent interactions, halogen bonds have captured wide attention in the last years. Their stability has …
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Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**
AbstractSteric hindrance (SH) plays a central role in the modern chemical narrative, lying at the core of chemical intuition. As it …
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