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

Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

2.3K
Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
2.3K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

56.4K
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.
56.4K
Atomic Nuclei: Nuclear Relaxation Processes01:23

Atomic Nuclei: Nuclear Relaxation Processes

1.2K
In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
1.2K
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

1.9K
NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of one, the...
1.9K
Nuclear Overhauser Enhancement (NOE)01:06

Nuclear Overhauser Enhancement (NOE)

1.3K
Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...
1.3K
Directionality of Nuclear Transport01:42

Directionality of Nuclear Transport

4.5K
Ras-related nuclear protein or Ran is a small G protein that cycles between its GTP and GDP bound states. Ran specific regulators, a Ran GTPase Activating Protein or RanGAP present in the cytosol and a Ran guanine nucleotide exchange factor or RanGEF present inside the nucleus regulate GTP/GDP exchange. A high concentration of GTP inside the cells, in addition to this asymmetric distribution of  Ran-specific regulators, leads to a higher RanGTP concentration inside the nucleus. This...
4.5K

You might also read

Related Articles

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

Sort by
Same author

Quantumness of classical-trajectory-based methods for vibrational spectroscopy.

The Journal of chemical physics·2025
Same author

Probing nuclear quantum effects in HCl clusters with high accuracy machine learning potentials.

The Journal of chemical physics·2025
Same author

Spin-Density Functional Regularization for Singlet Diradicals.

Journal of chemical theory and computation·2025
Same author

Deciphering the Photochemistry of Thionylimide (HNSO): Isomers and Tunneling-Controlled Reactions.

Journal of the American Chemical Society·2025
Same author

"Quantum Tango" and Inverse Isotope Effect in Furan-Water Complex Unraveled by Microwave Spectroscopy and Instanton Theory.

The journal of physical chemistry letters·2025
Same author

Nuclear quantum effects in two-hydrogen intermediates on graphene-embedded transition metal atoms.

Physical chemistry chemical physics : PCCP·2025
Same journal

Polaron transformed canonically consistent quantum master equation.

The Journal of chemical physics·2026
Same journal

The x-ray absorption spectrum of the propargyl radical C3H3●.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. I. Conformer- and isomer-resolved infrared spectra.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. II. Isomer-resolved unimolecular dynamics.

The Journal of chemical physics·2026
Same journal

Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface.

The Journal of chemical physics·2026
Same journal

Time-resolved ultrabroadband far-to-mid-infrared spectroscopy directly reveals doorway-mediated vibrational energy flow in an energetic crystal (β-HMX).

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: Jan 9, 2026

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

10.2K

Surface hopping with nuclear quantum effects through path-integral coarse graining.

Jia-Xi Zeng1,2, Xin-Zheng Li2,3,4, Wei Fang1,5

  • 1Department of Chemistry, Fudan University, Shanghai 200438, People's Republic of China.

The Journal of Chemical Physics
|December 10, 2025
PubMed
Summary
This summary is machine-generated.

This study introduces a new method combining centroid molecular dynamics and fewest-switches surface hopping to accurately model nuclear quantum effects in chemical reactions. The approach efficiently captures tunneling and zero-point energy, crucial for understanding nonadiabatic dynamics.

More Related Videos

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
14:11

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

27.5K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.6K

Related Experiment Videos

Last Updated: Jan 9, 2026

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

10.2K
Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
14:11

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

27.5K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.6K

Area of Science:

  • Chemical Physics
  • Quantum Dynamics
  • Computational Chemistry

Background:

  • Nuclear quantum effects (NQEs), including tunneling and zero-point energy, are vital for accurately describing nonadiabatic molecular dynamics.
  • Existing methods often face computational challenges when incorporating these effects.

Purpose of the Study:

  • To develop a computationally efficient and robust scheme for modeling nonadiabatic dynamics with NQEs.
  • To accurately predict reaction rates and correlation functions in systems exhibiting quantum phenomena.

Main Methods:

  • A novel mixed quantum-classical approach combining centroid molecular dynamics with fewest-switches surface hopping (FSSH) is proposed, termed centroid-surface hopping.
  • Path-integral coarse-graining is employed to mitigate computational costs associated with path-integral simulations.
  • The method is validated against exact quantum mechanical calculations on two-state, one-dimensional model systems.

Main Results:

  • The centroid-surface hopping method accurately predicts reaction rates and correlation functions across various regimes, including deep tunneling.
  • Computational efficiency comparable to classical FSSH is achieved.
  • Quantitative agreement with exact quantum mechanical results is demonstrated for all tested parameter sets.

Conclusions:

  • The developed method provides an efficient and accurate means to incorporate NQEs in nonadiabatic dynamics.
  • This advancement facilitates future modeling of complex chemical reactions and processes involving quantum effects.
  • The approach shows promise for broader applications in computational chemistry and chemical physics.