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

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
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

245
Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
245
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

777
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
777
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.6K
sp3d and sp3d 2 Hybridization
32.6K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

47.4K
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...
47.4K
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation01:24

One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation

587
This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
587

You might also read

Related Articles

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

Sort by
Same author

The correlation discrete variable representation revisited.

The Journal of chemical physics·2026
Same author

Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence.

Journal of the American Chemical Society·2026
Same author

Revealing umbrella bending as a reporter mode in the D+CH<sub>4</sub> reaction.

Nature communications·2025
Same author

Tensor Train Optimization for Conformational Sampling of Organic Molecules.

Journal of chemical theory and computation·2025
Same author

A multi-layer multi-configurational time-dependent Hartree approach to lattice models beyond one dimension.

The Journal of chemical physics·2024
Same author

A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.

The Journal of chemical physics·2024

Related Experiment Video

Updated: Jul 26, 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

A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree

Roman Ellerbrock1,2, Hannes Hoppe2, Uwe Manthe2

  • 1Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA and SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA.

The Journal of Chemical Physics
|June 22, 2023
PubMed
Summary
This summary is machine-generated.

A new extended correlation discrete variable representation (CDVR) method improves multi-configurational time-dependent Hartree (MCTDH) calculations. This approach achieves numerically exact quadrature for potential matrix elements, enhancing accuracy in quantum dynamics simulations.

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

8.5K
Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
11:22

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions

Published on: January 30, 2018

10.1K

Related Experiment Videos

Last Updated: Jul 26, 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
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

8.5K
Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
11:22

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions

Published on: January 30, 2018

10.1K

Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Physics

Background:

  • The correlation discrete variable representation (CDVR) is a method used in quantum dynamics.
  • Standard CDVR methods have limitations in quadrature accuracy due to fixed grid points.
  • Accurate evaluation of potential matrix elements is crucial for multi-configurational time-dependent Hartree (MCTDH) calculations.

Purpose of the Study:

  • To introduce an extended CDVR approach for numerically exact quadrature of potential matrix elements.
  • To enable independent control over quadrature accuracy and single-particle function basis size.
  • To improve the efficiency and accuracy of MCTDH calculations for general potentials.

Main Methods:

  • Developed an extended CDVR scheme allowing for increased grid points independent of single-particle functions.
  • Implemented the extended CDVR for (multilayer) MCTDH calculations.
  • Applied the method to study the photodissociation of NOCl and vibrational states of CH3.

Main Results:

  • The extended CDVR facilitates numerically exact quadrature of all potential matrix elements.
  • Achieved desired quadrature accuracy by increasing grid points independently.
  • Demonstrated fast convergence with negligible quadrature errors using only a few additional quadrature points.

Conclusions:

  • The extended CDVR approach significantly enhances the accuracy of MCTDH calculations.
  • This method provides a robust way to achieve high-fidelity quantum dynamics simulations.
  • The findings are applicable to various chemical systems, including photodissociation and vibrational spectroscopy.