Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

72.3K
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.
72.3K
Intermolecular Forces03:13

Intermolecular Forces

73.2K
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...
73.2K
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

28.6K
28.6K
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

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

52.1K
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...
52.1K
Interference and Diffraction02:18

Interference and Diffraction

52.7K
Interference is a characteristic phenomenon exhibited by waves. When two electromagnetic waves interact with their peaks and troughs coinciding, a resulting wave with enhanced amplitude is produced. This is known as constructive interference. In this case, the two waves interacting are in phase with each other.
52.7K
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

40.2K
The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
40.2K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Speeding Up Hartree-Fock in JuliaChem with Density Fitting.

Journal of chemical theory and computation·2026
Same author

Beyond the cutoff: Hybrid ML/MM electrostatics for neural network potentials.

The Journal of chemical physics·2026
Same author

Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN.

Journal of chemical theory and computation·2026
Same author

Solvent Effects on Nonadiabatic Coupling: Interfacing Time-Dependent Density Functional Theory with the Effective Fragment Potential Method.

Journal of chemical theory and computation·2026
Same author

Atoms and Bonds as Synergisms of Interacting Electrons and Nuclei. The Origin of Chemical Bonds in Polyatomic Molecules.

Journal of the American Chemical Society·2025
Same author

In search of mechanism of aggregation-induced emission in carbazole and triphenylamine substituted ethenes: An approach based on spin-flip time dependent density functional theory and optimally tuned range-separated hybrid functional.

The Journal of chemical physics·2025
Same journal

Stability of Some Ternary 13-Atom Icosahedral Clusters Assessed with Geometric, Electronic, and Thermodynamic Criteria.

The journal of physical chemistry. A·2026
Same journal

A Three-Phase Distribution Method for Quantifying the Intermolecular Interactions.

The journal of physical chemistry. A·2026
Same journal

Cooperative Effects in the Inverse Coordination Complexes of Aromatic Azines and Tin(IV) Halides.

The journal of physical chemistry. A·2026
Same journal

The Infrared Spectra of Neutral Dimethyl-Sulfide, -Disulfide and -Sulfoxide Biomarkers in Molecular Beams.

The journal of physical chemistry. A·2026
Same journal

Photoinduced Charge-Transfer Suppresses Triplet Formation Efficiency in Thiocoumarins: Evidence from Ultrafast Spectroscopy and Theoretical Calculations.

The journal of physical chemistry. A·2026
Same journal

Porphyrin Aggregation Revisited: From the Four-Orbital Gouterman Model to an Eight-Orbital Framework in Porphin H-Dimers.

The journal of physical chemistry. A·2026
See all related articles

Related Experiment Video

Updated: Feb 19, 2026

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
08:44

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

8.1K

Dispersion Interactions in QM/EFP.

Lyudmila V Slipchenko1, Mark S Gordon2, Klaus Ruedenberg2

  • 1Department of Chemistry, Purdue University , West Lafayette, Indiana 47907, United States.

The Journal of Physical Chemistry. A
|November 10, 2017
PubMed
Summary
This summary is machine-generated.

A new method accurately calculates dispersion energy between quantum mechanics and effective fragment potentials. This approach is computationally efficient and reveals complex many-body dispersion interactions.

More Related Videos

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.7K
Adapting Taylor Dispersion to Measure the Dispersion Coefficient of Electrolyte Solutions via an Accessible Microfluidic Setup
09:56

Adapting Taylor Dispersion to Measure the Dispersion Coefficient of Electrolyte Solutions via an Accessible Microfluidic Setup

Published on: October 7, 2025

604

Related Experiment Videos

Last Updated: Feb 19, 2026

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
08:44

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

8.1K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.7K
Adapting Taylor Dispersion to Measure the Dispersion Coefficient of Electrolyte Solutions via an Accessible Microfluidic Setup
09:56

Adapting Taylor Dispersion to Measure the Dispersion Coefficient of Electrolyte Solutions via an Accessible Microfluidic Setup

Published on: October 7, 2025

604

Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Molecular modeling

Background:

  • Accurate calculation of dispersion energy is crucial for molecular simulations.
  • Existing methods for quantum-mechanical (QM) and effective fragment potential (EFP) interactions have limitations.

Purpose of the Study:

  • To develop and implement a novel dispersion energy term for QM/EFP systems.
  • To assess the accuracy and computational cost of the new method.

Main Methods:

  • Utilized long-range perturbation theory for the dispersion energy formulation.
  • Incorporated dynamic polarizability tensors of EFP and QM subsystem properties (electric field integrals, orbital energies).
  • No empirical parametrization was involved in the method.

Main Results:

  • Achieved an average mean unsigned error of 0.8 kcal/mol (13%) on the S22 dataset compared to symmetry adapted perturbation theory.
  • Demonstrated low computational cost relative to QM self-consistent field calculations.
  • Observed sensitivity of dispersion energy to QM level of theory and electrostatic interactions.

Conclusions:

  • The developed QM/EFP dispersion energy term is accurate and computationally efficient.
  • Dispersion interactions in QM/EFP exhibit complex many-body behavior, not just two-body interactions.