Jove
Visualize
Contact Us

Related Concept Videos

Debye–Huckel–Onsager Conductance Equation01:28

Debye–Huckel–Onsager Conductance Equation

The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...
Kohlraush’s Law and its Applications01:29

Kohlraush’s Law and its Applications

Kohlrausch's law explains that at infinite dilution, where dissociation is complete, each ion's contribution to the conductivity of the electrolyte is independent of the nature of other ions present in the solution. It also implies that when an electrolyte is highly diluted, the conductance of the electrolyte is the sum of the individual conductances of the ions it generates upon dissociation. The quantity of electricity an ion carries is proportional to its molar ionic conductance, which...
Boundary Conditions for Current Density01:25

Boundary Conditions for Current Density

Current density becomes discontinuous across an interface of materials with different electrical conductivities. The normal component of the current density is continuous across the boundary.
The Debye–Hückel Theory of Electrolyte Solutions01:27

The Debye–Hückel Theory of Electrolyte Solutions

The Debye–Hückel theory, established by Peter Debye and Erich Hückel in 1923, is a fundamental concept in physical chemistry. It provides an understanding of the behavior of strong electrolytes in solution, particularly explaining their deviations from ideal behavior.The theory is based on Coulombic interactions (the attraction or repulsion between charged particles) between ions in solution. In an ionic solution, oppositely charged ions tend to attract each other. This means that cations...
The Small x Assumption02:20

The Small x Assumption

If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration. This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
Theory of Metallic Conduction01:17

Theory of Metallic Conduction

The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...

You might also read

Related Articles

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

Sort by
Same author

Time-Linear Quantum Transport Simulations with Correlated Nonequilibrium Green's Functions.

Physical review letters·2023
Same author

Real-Time GW: Toward an Ab Initio Description of the Ultrafast Carrier and Exciton Dynamics in Two-Dimensional Materials.

Physical review letters·2022
Same author

From Alpha Diversity to Zzz: Interactions among sleep, the brain, and gut microbiota in the first year of life.

Progress in neurobiology·2021
Same author

Floquet Topological Phase of Nondriven p-Wave Nonequilibrium Excitonic Insulators.

Physical review letters·2020
Same author

Ultrafast Quantum Interference in the Charge Migration of Tryptophan.

The journal of physical chemistry letters·2020
Same author

First-Principles Nonequilibrium Green's Function Approach to Ultrafast Charge Migration in Glycine.

Journal of chemical theory and computation·2019
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 Experiment Video

Updated: May 9, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Dynamical correction to linear Kohn-Sham conductances from static density functional theory.

S Kurth1, G Stefanucci

  • 1Nano-Bio Spectroscopy Group, Departamento de Física de Materiales, Universidad del País Vasco UPV/EHU, Centro Física de Materiales CSIC-UPV/EHU, Avenida Tolosa 72, E-20018 San Sebastián, Spain.

Physical Review Letters
|August 6, 2013
PubMed
Summary

This study introduces a method to improve molecular conductance calculations by including dynamical effects, offering accurate Coulomb blockade descriptions and better agreement with experimental data for nanotubes.

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

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

Related Experiment Videos

Last Updated: May 9, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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

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

Area of Science:

  • Condensed matter physics
  • Quantum chemistry
  • Materials science

Background:

  • Linear Kohn-Sham (KS) conductance calculations often overestimate true conductance for weakly coupled molecules.
  • This discrepancy arises from the absence of dynamical exchange-correlation (xc) corrections in standard KS methods.

Purpose of the Study:

  • To develop a method for incorporating dynamical effects into KS transport calculations.
  • To provide a more accurate description of molecular conductance, including Coulomb blockade.
  • To validate the method using experimental data from single-wall nanotubes.

Main Methods:

  • Incorporation of dynamical exchange-correlation effects into KS transport calculations.
  • Utilizing the static xc potential within the molecular junction as the key input.
  • Spin-symmetric approach to describe Coulomb blockade.

Main Results:

  • The proposed scheme accurately describes Coulomb blockade without breaking spin symmetry.
  • Corrected conductance for single-wall nanotubes shows good agreement with experimental data.
  • Standard KS conductance significantly deviates from experimental results for the same systems.

Conclusions:

  • Including dynamical xc effects is crucial for accurate molecular conductance predictions.
  • The developed method offers a significant improvement over standard KS calculations for molecular junctions.
  • This approach enhances the reliability of theoretical predictions for nanoscale electronic devices.