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

Parallel Processing01:20

Parallel Processing

185
The brain processes sensory information rapidly due to parallel processing, which involves sending data across multiple neural pathways at the same time. This method allows the brain to manage various sensory qualities, such as shapes, colors, movements, and locations, all concurrently. For instance, when observing a forest landscape, the brain simultaneously processes the movement of leaves, the shapes of trees, the depth between them, and the various shades of green. This enables a quick and...
185
Cluster Sampling Method01:20

Cluster Sampling Method

12.0K
Appropriate sampling methods ensure that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a cluster sample, divide the population into clusters (groups) and then randomly select some of the clusters. All the members from these clusters are in the cluster sample. For example, if you randomly sample four departments from your...
12.0K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

1.1K
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
1.1K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.8K
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...
1.8K
2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

234
Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
234
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.6K
sp3d and sp3d 2 Hybridization
32.6K

You might also read

Related Articles

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

Sort by
Same author

Probing the Ultrafast Photodynamics of Dihydroazulene with In Silico Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction.

The journal of physical chemistry. A·2026
Same author

Oriented Electric Field-Driven Cis-Azobenzene Selective Diborylation Reaction at the Single-Molecule Level.

Journal of the American Chemical Society·2026
Same author

Twisting Rhodamine─Design of Bright Dyes for Circularly Polarized Fluorescence.

Journal of the American Chemical Society·2026
Same author

Forty Years of Response Function Theory.

The journal of physical chemistry. A·2026
Same author

Extended Tetrathiafulvalenes: Intramolecular Interactions Within 2,2'-Biphenyl-Bridged Fluorene-Dithiafulvenes.

ChemPlusChem·2026
Same author

Accelerating Hartree-Fock and Density Functional Theory Calculations Using Tensor Hypercontraction.

Journal of chemical theory and computation·2025
Same journal

An integrated annotation strategy for the phytochemical characterization of Xie-Bai-San decoction based on UPLC-Q Exactive Orbitrap HRMS, multi-database screening, and feature-based molecular networking.

Frontiers in chemistry·2026
Same journal

Core-shell structured nanomaterials in dual-modal magnetic resonance imaging guided antitumor effect via combined treatment.

Frontiers in chemistry·2026
Same journal

Photo-responsive nanozymes: from photocatalytic mechanisms to precision therapy.

Frontiers in chemistry·2026
Same journal

From theoretical energy to practical utilization: interfacial stability, transport kinetics, and cell-level design in high-energy lithium-metal batteries.

Frontiers in chemistry·2026
Same journal

Zinc-vacancy defects in ZnO nanorods induced visible-light activity of photoelectrochemical glucose sensing: experimental and DFT+U analysis.

Frontiers in chemistry·2026
Same journal

Integrating multi-isotope calibration and infrared-assisted digestion for robust and sustainable multielemental determination in agroalimentary matrices by ICP-MS.

Frontiers in chemistry·2026
See all related articles

Related Experiment Video

Updated: Jul 25, 2025

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

8.2K

Coupled cluster theory on modern heterogeneous supercomputers.

Hector H Corzo1, Andreas Erbs Hillers-Bendtsen2, Ashleigh Barnes1

  • 1Oak Ridge National Laboratory, Oak Ridge, TN, United States.

Frontiers in Chemistry
|June 30, 2023
PubMed
Summary
This summary is machine-generated.

This study introduces the Divide-Expand-Consolidate (DEC) approach for coupled cluster (CC) theory to address computational challenges in large chemical systems. New algorithms for the CPS (D-3) model offer a scalable and rapid solution for computing molecular properties.

Keywords:
cluster perturbation theorycoupled cluster theorydeoxyribonucleic aciddivide-expand-consolidate coupled cluster frameworkexcitation energiestetrahydrocannabinol

More Related Videos

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.0K
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

12.9K

Related Experiment Videos

Last Updated: Jul 25, 2025

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

8.2K
Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.0K
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

12.9K

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Elucidating intricate chemical systems computationally presents significant challenges.
  • Traditional ab-initio methodologies struggle with scaling for large molecular systems.

Purpose of the Study:

  • To present the Divide-Expand-Consolidate (DEC) approach as a linear-scaling, massively parallel framework for coupled cluster (CC) theory.
  • To introduce cluster perturbation theory and the CPS (D-3) model as remedies for limitations in computational scalability.
  • To detail new algorithms for the CPS (D-3) method that leverage parallel processing for efficient computation of molecular properties.

Main Methods:

  • Implementation of the Divide-Expand-Consolidate (DEC) framework for coupled cluster (CC) theory.
  • Application of cluster perturbation theory to address limitations of the DEC approach.
  • Development of new algorithms for the CPS (D-3) model utilizing multiple nodes and graphical processing units for tensor contractions.

Main Results:

  • The DEC framework demonstrates applicability for large chemical systems but has inherent limitations.
  • The CPS (D-3) model, derived from CC singles and doubles excitations, effectively computes excitation energies.
  • New algorithms accelerate computations by efficiently utilizing parallel processing resources.

Conclusions:

  • The CPS (D-3) model provides a scalable, rapid, and precise method for computing molecular properties in large systems.
  • This approach offers an efficient alternative to conventional coupled cluster models for complex chemical investigations.