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

MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

14.8K
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...
14.8K
Formal Charges02:42

Formal Charges

41.4K
In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
41.4K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

28.4K
Molecular Orbital Energy Diagrams
28.4K
Bond Energies and Bond Lengths02:49

Bond Energies and Bond Lengths

32.2K
Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.
32.2K
Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

36.7K
Bond Polarity
36.7K
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

15.6K
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:
15.6K

You might also read

Related Articles

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

Sort by
Same author

Metabolomic Signatures of Brain Atrophy and Ibudilast Response in Progressive Multiple Sclerosis.

medRxiv : the preprint server for health sciences·2026
Same author

Blood Flow Restriction Therapy for the Upper Extremity: An Emerging Adjunct for Patient Recovery and Rehabilitation.

The Orthopedic clinics of North America·2026
Same author

MOCVD Growth of κ‑Ga<sub>2</sub>O<sub>3</sub> on Al-Rich Al <sub><i>x</i></sub> Ga<sub>1-<i>x</i></sub> N Templates: Phase Diagram and Microstructural Evolution.

Crystal growth & design·2026
Same author

Proteomic Age Acceleration in Multiple Sclerosis Precedes Symptom Onset and Associates with Severity.

medRxiv : the preprint server for health sciences·2026
Same author

MIF Tautomerase Inhibition Protects Neurons From Immune-Mediated Cell Death.

Neurology(R) neuroimmunology & neuroinflammation·2026
Same author

Situational triggers of urinary urgency episodes in Parkinson's disease.

Autonomic neuroscience : basic & clinical·2026

Related Experiment Video

Updated: Mar 30, 2026

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

EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method.

Geoffrey C Martin-Noble1, David Reilley1, Luis M Rivas1

  • 1Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary

The EQeq+C correction improves atomic partial charge calculations for metal oxides by addressing issues with high-oxidation-state transition metals. This method offers accurate and efficient charge prediction for materials science applications.

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

9.1K
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

Related Experiment Videos

Last Updated: Mar 30, 2026

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
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

9.1K
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

Area of Science:

  • Computational chemistry
  • Materials science
  • Solid-state chemistry

Background:

  • The extended charge equilibration (EQeq) scheme calculates atomic partial charges using experimental atomic ionization potentials and electron affinities.
  • EQeq inaccurately predicts constant charges for high-oxidation-state transition metals in amine-templated metal oxide (ATMO) compounds, contradicting other calculation methods.

Purpose of the Study:

  • To develop an improved charge calculation method that accurately represents metal charges in ATMO compounds.
  • To introduce a computationally efficient correction to the EQeq scheme.

Main Methods:

  • A noniterative empirical pairwise correction (EQeq+C) was developed, based on the Pauling bond-order/distance relationship.
  • The EQeq+C correction was parameterized using Hirshfeld-I charges for ATMO compounds and REPEAT charges for metal-organic frameworks (MOFs).
  • The transferability of the parametrization was validated using dipeptide compounds.

Main Results:

  • The EQeq+C correction successfully resolves the issue of constant metal charges in ATMO compounds.
  • EQeq+C significantly enhances the accuracy of partial atomic charges compared to the original EQeq method.
  • The corrected method demonstrates good transferability across different chemical systems.

Conclusions:

  • EQeq+C provides a robust and accurate method for calculating atomic partial charges, particularly for transition metals in oxides.
  • The minimal computational overhead makes EQeq+C suitable for large-scale materials screening and complex solid-state systems.
  • This improved method facilitates more reliable computational predictions in materials design and discovery.