ArticleThe Journal of chemical physics2019
Classical Pauli repulsion: An anisotropic, atomic multipole model.
Article in The Journal of chemical physics, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- Improving Reliability of Machine Learning Interatomic Potentials with Physics-Informed Pretraining.Journal of chemical information and modeling · 2026Article
- The Nodal Structure of π-Orbitals Is Mapped in the Interaction Energy of π-Stacked Acene Dimers.Journal of the American Chemical Society · 2026Article
- First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems.Journal of chemical theory and computation · 2025Article
- Studying Noncovalent Interactions in Molecular Systems with Machine Learning.Chemical reviews · 2025Review
- What is the Exchange Repulsion Energy? Insight by Partitioning into Physically Meaningful Contributions.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Large-Scale AI-Based Structure and Activity Prediction Analysis of ShK Domain Peptides from Sea Anemones in the South China Sea.Marine drugs · 2025Article
- Hydrogen Bond Blueshifts in Nitrile Vibrational Spectra Are Dictated by Hydrogen Bond Geometry and Dynamics.JACS Au · 2024Article
- A formally exact theory to construct nonreactive forcefields using linear regression to optimize bonded parameters.RSC advances · 2024Article
- Quantification of Anisotropy in Exchange and Dispersion Interactions: A Simple Model for Physics-Based Force Fields.The journal of physical chemistry letters · 2024Article
- Beyond isotropic repulsion: Classical anisotropic repulsion by inclusion of p orbitals.The Journal of chemical physics · 2024Article
- A Machine Learning Force Field for Bio-Macromolecular Modeling Based on Quantum Chemistry-Calculated Interaction Energy Datasets.Bioengineering (Basel, Switzerland) · 2024Article
- Intermolecular Non-Bonded Interactions from Machine Learning Datasets.Molecules (Basel, Switzerland) · 2023Article
- Hybrid classical/machine-learning force fields for the accurate description of molecular condensed-phase systems.Chemical science · 2023Article
- Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators.Journal of chemical theory and computation · 2023Article
- Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions.Journal of chemical theory and computation · 2023Article
- Classical Exchange Polarization: An Anisotropic Variable Polarizability Model.The journal of physical chemistry. B · 2022Article
- Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles.Journal of computational chemistry · 2022Article
- Polarizable Water Potential Derived from a Model Electron Density.Journal of chemical theory and computation · 2021Article
- Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field.Molecules (Basel, Switzerland) · 2021Article
- Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field.Journal of chemical theory and computation · 2021Article
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Authors and funding
2 authors.
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Abstract
Pauli repulsion is a key component of any theory of intermolecular interactions. Although Pauli or exchange repulsion has its origin in the quantum mechanical nature of electrons, it is possible to describe the resulting energetic effects via a classical model in terms of the overlap of electron densities. In fact, closed shell intermolecular repulsion can be explained as a diminution of election density in the internuclear region resulting in decreased screening of nuclear charges and increased nuclear-nuclear repulsion. We provide a concise anisotropic repulsion formulation using the atomic multipoles from the Atomic Multipole Optimized Energetics for Biomolecular Applications force field to describe the electron density at each atom in a larger system. Mathematically, the proposed model consists of damped pairwise exponential multipolar repulsion interactions truncated at short range, which are suitable for use in compute-intensive biomolecular force fields and molecular dynamics simulations. Parameters for 26 atom classes encompassing most organic molecules are derived from a fit to Symmetry Adapted Perturbation Theory exchange repulsion energies for the S101 dimer database. Several applications of the multipolar Pauli repulsion model are discussed, including noble gas interactions, analysis of stationary points on the water dimer potential surface, and the directionality of several halogen bonding interactions.
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