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

Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

49.9K
sp3d and sp3d 2 Hybridization
49.9K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

68.8K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
68.8K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

32.0K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
32.0K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

28.0K
Molecular Orbital Energy Diagrams
28.0K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.7K
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...
1.7K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

14.5K
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...
14.5K

You might also read

Related Articles

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

Sort by
Same author

Contemporary DFT: learning from traditional and recent trends for the development and assessment of accurate exchange-correlation functionals.

Physical chemistry chemical physics : PCCP·2026
Same author

Accuracy and Scaling Factors of Non-Empirical Double-Hybrid Density Functionals for Harmonic and Fundamental Frequencies (And ZPVE).

Journal of computational chemistry·2025
Same author

Study of Sterically Crowded Alkanes: Assessment of Non-Empirical Density Functionals Including Double-Hybrid (Cost-Effective) Methods.

Chemphyschem : a European journal of chemical physics and physical chemistry·2024
Same author

Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional.

Journal of computational chemistry·2024
Same author

Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets.

The Journal of chemical physics·2023
Same author

Correlation <i>vs.</i> exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons.

Physical chemistry chemical physics : PCCP·2023

Related Experiment Video

Updated: Mar 6, 2026

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

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals.

J C Sancho-García1, É Brémond, M Savarese

  • 1Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain. jc.sancho@ua.es.

Physical Chemistry Chemical Physics : PCCP
|March 10, 2017
PubMed
Summary
This summary is machine-generated.

New double-hybrid density functionals with dispersion corrections (PBE-QIDH and SOS1-PBE-QIDH) show high accuracy for covalent and non-covalent interactions. These models accurately predict binding forces in complex systems beyond their training data.

More Related Videos

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
Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

940

Related Experiment Videos

Last Updated: Mar 6, 2026

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
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
Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

940

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Double-hybrid density functionals (DHDFs) are advanced methods for electronic structure calculations.
  • Accurate modeling of dispersion forces is crucial for describing intermolecular interactions.
  • Existing DHDFs may require specific parameterization for optimal performance.

Purpose of the Study:

  • To develop and evaluate new dispersion-corrected double-hybrid density functionals.
  • To assess the performance of these functionals for a range of chemical systems.
  • To investigate the accuracy of covalent and non-covalent binding predictions.

Main Methods:

  • Merging PBE-QIDH and SOS1-PBE-QIDH functionals with D3(BJ) and VV10 dispersion corrections.
  • Parameter fitting using established energy datasets (e.g., S130).
  • Testing the developed models on benchmark databases like L7 and S66x8.

Main Results:

  • The dispersion-corrected functionals demonstrate high accuracy across various binding types.
  • Models show excellent performance on systems outside the initial training set.
  • Accurate prediction of interactions in large supramolecular complexes and stretched intermolecular geometries.

Conclusions:

  • The developed dispersion-corrected double-hybrid functionals offer a significant improvement in accuracy.
  • These functionals are reliable for studying systems with complex covalent and non-covalent interactions.
  • The approach provides a robust tool for computational chemistry research.