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

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 Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

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.
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...
Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

You might also read

Related Articles

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

Sort by
Same author

Charge Transfer Interaction between <i>Ab Initio</i> and Effective Fragment Potential Molecules.

Journal of chemical theory and computation·2026
Same author

Electron repulsion integral evaluation over f-type functions on GPUs via OpenMP offloading.

The Journal of chemical physics·2026
Same author

Hierarchical Truncations for Many-Body Expansion Potentials.

Journal of chemical theory and computation·2026
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

Related Experiment Video

Updated: May 12, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Accurate first principles model potentials for intermolecular interactions.

Mark S Gordon1, Quentin A Smith, Peng Xu

  • 1Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA. mark@si.msg.chem.iastate.edu

Annual Review of Physical Chemistry
|April 9, 2013
PubMed
Summary
This summary is machine-generated.

The general effective fragment potential (EFP) method offers accurate, parameter-free molecular modeling. Recent advancements enhance computational efficiency for charge transfer and improve integration with quantum mechanics methods.

More Related Videos

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
07:31

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Related Experiment Videos

Last Updated: May 12, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
07:31

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Area of Science:

  • Computational chemistry
  • Theoretical chemistry
  • Quantum mechanics

Background:

  • The general effective fragment potential (EFP) method provides accurate, first-principles-derived model potentials for molecular systems.
  • EFP has been successfully integrated with various ab initio quantum mechanics (QM) methods, including Hartree-Fock, coupled cluster, and multireference perturbation theory.

Purpose of the Study:

  • To summarize the EFP method and its implementation in widely used computational chemistry software.
  • To detail recent innovations in the EFP model, focusing on efficiency improvements and enhanced QM interfacing.

Main Methods:

  • The study discusses the theoretical underpinnings of the general effective fragment potential (EFP) method.
  • It covers the interfacing of EFP with established ab initio quantum mechanics (QM) approaches.
  • Recent developments include optimizing the charge transfer term and integrating EFP dispersion and exchange repulsion interactions with QM.

Main Results:

  • The general EFP method offers a robust, parameter-free approach for molecular modeling.
  • Innovations have significantly improved the computational efficiency of the charge transfer term in EFP.
  • The EFP method is now more effectively interfaced with QM methods for dispersion and exchange repulsion calculations.

Conclusions:

  • The general effective fragment potential (EFP) method is a versatile and accurate tool for molecular modeling.
  • Recent advancements have enhanced its computational performance and applicability in conjunction with quantum mechanics.
  • The continued development of EFP promises broader adoption in computational chemistry research.