ArticleChemistryOpen2019
Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?
Article in ChemistryOpen, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 41 citations in OpenAlex.
- Energetic Origins of the Hydrogen-Bond Redshift: IQA Partitioning of Normal Mode Force Constants.The journal of physical chemistry. A · 2025Article
- Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations.Journal of chemical theory and computation · 2024Article
- Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms.The journal of physical chemistry. A · 2024Article
- Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study.Molecules (Basel, Switzerland) · 2024Article
- How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach.Journal of chemical information and modeling · 2023Article
- Understanding chemistry: from "heuristic (soft) explanations and reasoning by analogy" to "quantum chemistry".Chemical science · 2022Review
- The IQA Energy Partition in a Drug Design Setting: A Hepatitis C Virus RNA-Dependent RNA Polymerase (NS5B) Case Study.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Non-covalent interactions from a Quantum Chemical Topology perspective.Journal of molecular modeling · 2022Article
- An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect.Molecules (Basel, Switzerland) · 2022Article
- A real space picture of the role of steric effects in SJournal of computational chemistry · 2022Article
- Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?The journal of physical chemistry. A · 2022Article
- Electrostatics Explains the Reverse Lewis Acidity of BHThe journal of physical chemistry. A · 2021Article
- Interacting Quantum Atoms-A Review.Molecules (Basel, Switzerland) · 2020Review
- An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation.Molecules (Basel, Switzerland) · 2020Article
- Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?ChemistryOpen · 2019Article
Corrections and comments
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Authors and funding
5 authors at 1 institution in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We show that the mutual, through-space compression of atomic volume experienced by approaching topological atoms causes an exponential increase in the intra-atomic energy of those atoms, regardless of approach orientation. This insight was obtained using the modern energy partitioning method called interacting quantum atoms (IQA). This behaviour is consistent for all atoms except hydrogen, which can behave differently depending on its environment. Whilst all atoms experience charge transfer when they interact, the intra-atomic energy of the hydrogen atom is more vulnerable to these changes than larger atoms. The difference in behaviour is found to be due to hydrogen's lack of a core of electrons, which, in heavier atoms, consistently provide repulsion when compressed. As such, hydrogen atoms do not always provide steric hindrance. In accounting for hydrogen's unusual behaviour and demonstrating the exponential character of the intra-atomic energy in all other atoms, we provide evidence for IQA's intra-atomic energy as a quantitative description of steric energy.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.