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

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...
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...
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
The de Broglie Wavelength02:32

The de Broglie Wavelength

In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

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

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...

You might also read

Related Articles

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

Sort by
Same author

Switch the click: Ultrafast photochemistry of photoDIBO-OH tracked by time-resolved IR spectroscopy.

The Journal of chemical physics·2024
Same author

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory.

The Journal of chemical physics·2022
Same author

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications.

The Journal of chemical physics·2022
Same author

Photochemical mechanism of DEACM uncaging: a combined time-resolved spectroscopic and computational study.

Physical chemistry chemical physics : PCCP·2020
Same author

Highly integrated workflows for exploring cardiovascular conditions: Exemplars of precision medicine in Alzheimer's disease and aortic dissection.

Morphologie : bulletin de l'Association des anatomistes·2019
Same author

Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. II. Application to vibrational energy transport in a molecular chain.

The Journal of chemical physics·2018
Same journal

Photoinduced Charge-Transfer Suppresses Triplet Formation Efficiency in Thiocoumarins: Evidence from Ultrafast Spectroscopy and Theoretical Calculations.

The journal of physical chemistry. A·2026
Same journal

Porphyrin Aggregation Revisited: From the Four-Orbital Gouterman Model to an Eight-Orbital Framework in Porphin H-Dimers.

The journal of physical chemistry. A·2026
Same journal

Unraveling the Electronic Origin of Selectivity in Ambimodal Transition States with Valence Bond Theory.

The journal of physical chemistry. A·2026
Same journal

Mechanism and Kinetics of the Initial Oxidative Ring-Opening of Corannulene Radicals under Combustion Conditions.

The journal of physical chemistry. A·2026
Same journal

High-Resolution Absorption Spectroscopy of ND<sub>3</sub> between 59,000 and 93,000 cm<sup>-1</sup>.

The journal of physical chemistry. A·2026
Same journal

Twisted-Driven Photoionization of Aligned Chiral Molecules: Signatures of Circular and Helical Dichroism.

The journal of physical chemistry. A·2026
See all related articles

Related Experiment Video

Updated: May 19, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs
06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Compact MCTDH wave functions for high-dimensional system-bath quantum dynamics.

M Bonfanti1, G F Tantardini, K H Hughes

  • 1Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano, Italy.

The Journal of Physical Chemistry. A
|September 6, 2012
PubMed
Summary
This summary is machine-generated.

This study introduces an efficient quantum dynamics method using an effective-mode transformation for system-bath problems. It accurately simulates complex dynamics and energy relaxation, enabling picosecond-scale quantum 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

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Related Experiment Videos

Last Updated: May 19, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs
06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

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

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Area of Science:

  • Quantum dynamics
  • Computational chemistry
  • Theoretical physics

Background:

  • Simulating complex quantum systems requires efficient methods to handle environmental interactions.
  • Traditional methods struggle with large, correlated baths, limiting accessible timescales.

Purpose of the Study:

  • To develop a computationally efficient quantum dynamical method for system-bath problems.
  • To enable accurate simulations of energy relaxation and sticking phenomena.

Main Methods:

  • Employed a multiconfiguration time-dependent Hartree (MCTDH) ansatz.
  • Utilized an effective-mode transformation to form a linear bath.
  • Distinguished primary (correlated) and secondary (uncorrelated) bath modes.

Main Results:

  • Achieved linear scaling with bath dimensions.
  • Enabled access to significantly longer recurrence times at low computational cost.
  • Accurately reproduced system dynamics and energy relaxation in model atom-surface systems.
  • Demonstrated quantitative agreement for sticking coefficients, especially in non-Markovian environments.

Conclusions:

  • The developed method offers a scalable and accurate approach for quantum dynamics.
  • It paves the way for simulating realistic system-bath problems on the picosecond timescale.