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

Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to the...
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
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.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

You might also read

Related Articles

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

Sort by
Same authorSame journal

Detuning and the excitation delay in photo-stimulated vibrational state transitions in HF under the classical field approximation.

Physical chemistry chemical physics : PCCP·2026
Same author

Single-Electron Transfer Stabilizes Metastable Alane in a Bipyridine-Functionalized MOF Nanopore.

Journal of the American Chemical Society·2025
Same author

Interplay of water film dewetting and hydrogen evolution on Pt(111): Insights from a machine-generated interatomic potential.

The Journal of chemical physics·2025
Same author

A method of calculating surface energies for asymmetric slab models.

Physical chemistry chemical physics : PCCP·2023
Same author

The Stability of a Mixed-Phase Barium Cerium Iron Oxide under Reducing Conditions in the Presence of Hydrogen.

Molecules (Basel, Switzerland)·2023
Same author

Tunable Intervalence Charge Transfer in Ruthenium Prussian Blue Analog Enables Stable and Efficient Biocompatible Artificial Synapses.

Advanced materials (Deerfield Beach, Fla.)·2022

Related Experiment Video

Updated: Jun 17, 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

Empirically corrected DFT and semi-empirical methods for non-bonding interactions.

Michael E Foster1, Karl Sohlberg

  • 1Department of Chemistry, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104, USA. mef362@drexel.edu

Physical Chemistry Chemical Physics : PCCP
|December 22, 2009
PubMed
Summary

Accurately modeling dispersion interactions computationally is challenging. Empirically-corrected quantum mechanical methods, such as density functional theory (DFT-D) and semiempirical (SE-D) approaches, offer a cost-effective solution for systems dominated by van der Waals forces.

More Related Videos

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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: Jun 17, 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

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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
  • Quantum mechanics
  • Materials science

Background:

  • Accurate computational modeling of systems with non-bonded interactions, particularly van der Waals (dispersion) forces, remains a significant challenge.
  • Many standard quantum mechanical methods, including semi-empirical, Hartree-Fock, and most Density Functional Theory (DFT) approaches, inherently neglect long-range dispersion interactions.

Purpose of the Study:

  • To review the accuracy of empirically-corrected quantum mechanical methods for modeling dispersion interactions.
  • To assess the performance of empirically-corrected density functional theory (DFT-D) and empirically-corrected semiempirical (SE-D) methods.

Main Methods:

  • Review of existing literature on DFT-D and SE-D methods.
  • Analysis of the ability of these methods to reproduce benchmark energies.
  • Evaluation of the capability of these methods to reproduce benchmark geometries.

Main Results:

  • Empirically-corrected methods provide a viable approach to include dispersion interactions at a reduced computational cost.
  • DFT-D and SE-D methods have demonstrated success in modeling a wide range of systems influenced by dispersion.
  • The accuracy of these methods in reproducing benchmark energies and geometries is assessed.

Conclusions:

  • Empirical correction is a practical strategy for incorporating dispersion forces into quantum mechanical calculations.
  • DFT-D and SE-D methods show promise for accurate and efficient modeling of dispersion-dominated systems.
  • Further analysis confirms the utility of these corrected methods for various chemical and material systems.