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

Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Second Order systems II01:18

Second Order systems II

In an underdamped second-order system, where the damping ratio ζ is between 0 and 1, a unit-step input results in a transfer function that, when transformed using the inverse Laplace method, reveals the output response. The output exhibits a damped sinusoidal oscillation, and the difference between the input and output is termed the error signal. This error signal also demonstrates damped oscillatory behavior. Eventually, as the system reaches a steady state, the error diminishes to zero.
If  ζ...
Second Derivatives and Laplace Operator01:22

Second Derivatives and Laplace Operator

The first order operators using the del operator include the gradient, divergence and curl. Certain combinations of first order operators on a scalar or vector function yield second order expressions. Second-order expressions play a very important role in mathematics and physics. Some second order expressions include the divergence and curl of a gradient function, the divergence and curl of a curl function, and the gradient of a divergence function.
Consider a scalar function. The curl of its...
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...

You might also read

Related Articles

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

Sort by
Same author

Accurate density functional theory for noncovalent interactions in charged systems.

Science advances·2026
Same author

Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations.

Journal of chemical theory and computation·2026
Same author

aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials.

Journal of chemical information and modeling·2026
Same author

Correction to "Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See".

Journal of the American Chemical Society·2026
Same author

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

Journal of chemical information and modeling·2026
Same author

Improving the Stability and Transferability of Effective ADMET Models by Adding Quantum Mechanical Descriptors.

Journal of chemical information and modeling·2026

Related Experiment Video

Updated: Jun 20, 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

Dispersion-corrected Møller-Plesset second-order perturbation theory.

Alexandre Tkatchenko1, Robert A DiStasio, Martin Head-Gordon

  • 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany. atkatchenko@gmail.com

The Journal of Chemical Physics
|September 11, 2009
PubMed
Summary

Researchers improved Møller-Plesset second-order perturbation theory (MP2) for molecular dispersion interactions. The new MP2 + Delta vdW method accurately predicts binding energies, outperforming current density-functional theory approaches.

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

Determination of the Excitation and Coupling Rates Between Light Emitters and Surface Plasmon Polaritons
07:39

Determination of the Excitation and Coupling Rates Between Light Emitters and Surface Plasmon Polaritons

Published on: July 21, 2018

Related Experiment Videos

Last Updated: Jun 20, 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

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

Determination of the Excitation and Coupling Rates Between Light Emitters and Surface Plasmon Polaritons
07:39

Determination of the Excitation and Coupling Rates Between Light Emitters and Surface Plasmon Polaritons

Published on: July 21, 2018

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Møller-Plesset second-order perturbation theory (MP2) often shows limitations in accurately describing dispersion interactions between closed-shell molecules.
  • Accurate calculation of dispersion forces is crucial for understanding molecular interactions in various chemical systems.

Purpose of the Study:

  • To enhance the accuracy of MP2 theory for dispersion interactions.
  • To develop a robust and reliable method for calculating non-covalent interactions.

Main Methods:

  • A correction term, Delta C(n)/R(n), was added to the long-range behavior of MP2.
  • The performance of the dispersion-corrected MP2 (MP2 + Delta vdW) method was evaluated against the CCSD(T) "gold standard" and dispersion-corrected density-functional theory.

Main Results:

  • The MP2 + Delta vdW method demonstrated excellent agreement with CCSD(T) results for systems involving hydrogen bonding, electrostatics, and dispersion.
  • The method showed mild dependence on the choice of short-range damping function.
  • MP2 + Delta vdW consistently outperformed state-of-the-art dispersion-corrected density-functional theory methods.

Conclusions:

  • The addition of a long-range correction significantly improves the MP2 description of dispersion interactions.
  • MP2 + Delta vdW offers a computationally efficient and accurate alternative for studying molecular interactions.
  • This enhanced MP2 method provides a reliable tool for computational chemistry research.