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

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

Hybridization of Atomic Orbitals I

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...
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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...
Methods of Medium Optimization01:28

Methods of Medium Optimization

Optimizing growth media enhances microbial proliferation and maximizes product yield. Statistical experimental design methodologies provide structured and reproducible approaches, offering progressively higher levels of robustness and efficiency.The One-Factor-at-a-Time (OFAT) MethodThe One-Factor-at-a-Time (OFAT) method involves adjusting a single variable while keeping all others constant. However, it cannot detect interactions between variables, often leading to suboptimal outcomes when...
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

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 π orbitals.
The Van der Waals Equation01:26

The Van der Waals Equation

The ideal gas law is based on two simplifying assumptions: first, that there are no intermolecular attractions between gas molecules, and second, that the volume occupied by the molecules themselves is negligible compared with the volume of the container. However, these assumptions don't hold up under all conditions - specifically, at high pressures and low temperatures, as gas tends to deviate from ideal gas behavior.The van der Waals equation is an enhanced version of the ideal gas law,...

You might also read

Related Articles

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

Sort by
Same author

Energetics of Noncovalent Interactions of Protein-Ligand Complexes for Drug Discovery.

Journal of chemical information and modeling·2026
Same author

Toward Hydrogen Isotope Separations through Strong Hydrogen Adsorption at Open Copper(I) Sites in an Ultramicroporous Metal-Organic Framework.

Journal of the American Chemical Society·2026
Same author

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory.

The Journal of chemical physics·2026
Same author

An Improved Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory: Which Desirable Properties Are Compatible with Unconditional Size-Consistency and Optimized Chemical Accuracy?

Journal of chemical theory and computation·2026
Same author

Origins of the selectivity of late transition metals of Group 9 and Group 10 for oxidative addition of C-H <i>vs.</i> C-Cl bonds.

Chemical science·2026
Same author

An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations.

Journal of chemical theory and computation·2026

Related Experiment Video

Updated: Jul 7, 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

Systematic optimization of long-range corrected hybrid density functionals.

Jeng-Da Chai1, Martin Head-Gordon

  • 1Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. jdchai@berkeley.edu

The Journal of Chemical Physics
|March 5, 2008
PubMed
Summary
This summary is machine-generated.

A new method for long-range corrected (LC) hybrid density functionals improves accuracy in thermochemistry, kinetics, and noncovalent interactions. These novel functionals address limitations in common methods for challenging chemical problems.

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

Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations
05:57

Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations

Published on: April 26, 2024

Related Experiment Videos

Last Updated: Jul 7, 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

Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations
05:57

Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations

Published on: April 26, 2024

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Hybrid density functionals are widely used in computational chemistry.
  • Common hybrid functionals exhibit limitations in describing certain electronic phenomena.
  • Accurate modeling of thermochemistry, kinetics, and noncovalent interactions is crucial.

Purpose of the Study:

  • To propose a general scheme for systematically modeling long-range corrected (LC) hybrid density functionals.
  • To develop and evaluate new LC hybrid functionals.
  • To address the qualitative failures of existing functionals in specific chemical problems.

Main Methods:

  • Development of a systematic scheme for LC hybrid density functional modeling.
  • Implementation and testing of two novel LC hybrid functionals.
  • Benchmarking against established hybrid density functionals.

Main Results:

  • The proposed LC hybrid functionals demonstrate high accuracy in thermochemistry, kinetics, and noncovalent interactions.
  • Significant reduction in qualitative failures observed with common hybrid functionals.
  • Improved performance on challenging problems like radical cation dissociation and charge-transfer excitations.

Conclusions:

  • The developed LC hybrid functionals offer a more accurate and reliable approach for quantum chemical calculations.
  • This work provides improved tools for studying complex chemical systems and phenomena.
  • The proposed scheme facilitates systematic development of future density functionals.