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

The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

30.8K
In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
30.8K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

28.3K
Molecular Orbital Energy Diagrams
28.3K
Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

63.2K
The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
63.2K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

50.1K
sp3d and sp3d 2 Hybridization
50.1K
The Bohr Model02:18

The Bohr Model

82.6K
Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as the...
82.6K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.9K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
2.9K

You might also read

Related Articles

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

Sort by
Same author

Is the Atomic Quadrupole Moment of a Carbon Atom in Graphene Zero? The Case for a Rational Definition of the Properties of Atoms in a Molecule.

The journal of physical chemistry letters·2026
Same author

Understanding the Competition between Alcohol Formation and Dimerization during Electrochemical Reduction of Aromatic Carbonyl Compounds.

Journal of the American Chemical Society·2025
Same author

"You're Not Dealing with What We're Dealing with": COVID-19 Hesitancies and Motivations Among Late Vaccinating Black Americans in the Deep South.

Journal of racial and ethnic health disparities·2025
Same author

Author Correction: Soft-hard zwitterionic additives for aqueous halide flow batteries.

Nature·2025
Same author

Evaluation of Thermodynamic Averages in a Phase Space with Overlapping Subdomains.

The journal of physical chemistry. A·2025
Same author

Multi-center decomposition of molecular densities: A numerical perspective.

The Journal of chemical physics·2025

Related Experiment Video

Updated: Mar 19, 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

8.8K

Beyond Born-Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields.

Mary J Van Vleet1, Alston J Misquitta2, Anthony J Stone3

  • 1Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison , Madison, Wisconsin 53706, United States.

Journal of Chemical Theory and Computation
|June 24, 2016
PubMed
Summary

A new Slater-Iterated Stockholder Atom (ISA) method improves short-range repulsion in force fields. This approach offers greater accuracy and transferability than Lennard-Jones or Born-Mayer models with minimal computational cost.

More Related Videos

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

9.0K
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

6.1K

Related Experiment Videos

Last Updated: Mar 19, 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

8.8K
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

9.0K
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

6.1K

Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Physical Chemistry

Background:

  • Intermolecular force fields commonly use Lennard-Jones or Born-Mayer functions for short-range repulsion.
  • These standard forms often lack accuracy across diverse intermolecular distances, impacting ab initio force field development and transferability.

Purpose of the Study:

  • To derive and validate a novel short-range functional form for intermolecular interactions.
  • To improve the accuracy, transferability, and robustness of force field calculations.

Main Methods:

  • Developed a new short-range functional form using a Slater-like model of overlapping atomic densities.
  • Employed an iterated stockholder atom (ISA) partitioning of molecular electron density.
  • Compared the performance against standard Lennard-Jones and Born-Mayer potentials.

Main Results:

  • The novel Slater-ISA methodology provides a more accurate and transferable description of short-range interactions.
  • Achieved improved results with minimal increase in computational expense compared to existing methods.
  • Demonstrated adaptability of the methodology to reproduce the Born-Mayer form.

Conclusions:

  • The Slater-ISA approach offers a superior alternative for modeling short-range repulsion in force fields.
  • This method enhances the accuracy and reliability of molecular simulations.
  • The approach provides a robust framework for developing next-generation force fields.