Article-Journal

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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Energetics of Electron Pairs in Electrophilic Aromatic Substitutions
The interacting quantum atoms approach (IQA) as applied to the electron-pair exhaustive partition of real space induced by the electron …
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Implementation of the interacting quantum atom energy decomposition using the CASPT2 method
The IQA energy decomposition analysis at the CASPT2 level of theory allows to obtain chemical insight about multiconfigurational …
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Influence of charge configuration on substrate binding to SARS-CoV-2 main protease
Computer simulations describe the substrate binding ability of two alternative protonation states for the 3CLpro active site.
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Interacting Quantum Atoms Method for Crystalline Solids
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Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning
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Local spin and open quantum systems: clarifying misconceptions, unifying approaches
The theory of open quantum systems (OQSs) is applied to partition the squared spin operator into fragment (local spin) and …
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New models involving quantum chemical parameters for assessing the chromatographic retention process
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On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds
Resonance-assisted hydrogen bonds (RAHB) are intramolecular contacts that are characterised by being particularly energetic. This fact …
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