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Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
Intermolecular vs Intramolecular Forces03:00

Intermolecular vs Intramolecular Forces

Intermolecular forces (IMF) are electrostatic attractions arising from charge-charge interactions between molecules. The strength of the intermolecular force is influenced by the distance of separation between molecules. The forces significantly affect the interactions in solids and liquids, where the molecules are close together. In gases, IMFs become important only under high-pressure conditions (due to the proximity of gas molecules). Intermolecular forces dictate the physical properties of...

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Comparing Empirical and Physics-Based Models of Intermolecular Dispersion and Repulsion Energies.

Mambatta Haritha1, Benoît Guillot1, Eva Mocchetti1

  • 1Université de Lorraine, CNRS, CRM2, F-54000 Nancy, France.

Journal of Chemical Theory and Computation
|May 7, 2026
PubMed
Summary

We developed two models for calculating van der Waals (vdW) interactions, crucial for understanding molecular behavior. Both models accurately predict these forces, offering efficient alternatives to complex quantum methods for various applications.

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Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Biophysics

Background:

  • Accurate modeling of noncovalent interactions is essential for understanding molecular recognition, protein folding, and biological processes.
  • Van der Waals (vdW) interactions, comprising exchange-repulsion and dispersion energies, are key components of these noncovalent forces.

Purpose of the Study:

  • To introduce and evaluate two complementary models for computing exchange-repulsion and dispersion energies, forming vdW potentials.
  • To assess the accuracy and efficiency of these models compared to high-level quantum mechanical methods.

Main Methods:

  • Developed an empirical model using a buffered 7-14 potential with 21 atom-type-specific vdW parameters optimized via least-squares.
  • Implemented a physically grounded model utilizing transferred electron density and anisotropic atomic polarizabilities from the ELMAM2 database.
  • Validated models against symmetry-adapted perturbation theory (SAPT) data from the NENCI-2021 dataset and protein side chain interactions.

Main Results:

  • The empirical model achieved high accuracy (R = 0.990) when compared to SAPT reference values for small-molecule dimers.
  • The physical model showed significant correlation (R = 0.956) with SAPT data, with improved accuracy at larger dimer separations.
  • Both models effectively captured noncovalent interactions in protein side chain interactions.

Conclusions:

  • The empirical model provides a computationally efficient and accurate alternative to high-level quantum mechanical methods for vdW energy calculations.
  • The physical model highlights the importance of accurate electron density and polarizability for vdW interactions, reducing reliance on fitted parameters.
  • Both models demonstrate capability in modeling crucial noncovalent interactions in biological systems.