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

Fermi Level Dynamics01:12

Fermi Level Dynamics

962
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
962
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

50.2K
sp3d and sp3d 2 Hybridization
50.2K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

69.3K
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...
69.3K
Van der Waals Interactions01:24

Van der Waals Interactions

73.1K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
73.1K
Reaction Mechanisms: Rate-limiting Step Approximation01:29

Reaction Mechanisms: Rate-limiting Step Approximation

64
The rate-determining step, or RDS, in a chemical reaction is the slowest step that determines the overall reaction rate. It is identified by using the observed rate law and typically involves approximation methods like the RDS approximation or the steady-state approximation.In the RDS approximation, also known as the rate-limiting-step or equilibrium approximation, the reaction mechanism consists of one or more reversible reactions near equilibrium, followed by a slower RDS, and then one or...
64
Van der Waals Equation01:10

Van der Waals Equation

6.9K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
6.9K

You might also read

Related Articles

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

Sort by
Same author

Disease Progression in Arrhythmogenic Cardiomyopathy: A Cardiac Magnetic Resonance Longitudinal Study.

European journal of preventive cardiology·2026
Same author

Vibronic Dynamics Localize Charge in Photoexcited CoFe Prussian Blue Analogue Nanoparticles.

The journal of physical chemistry letters·2026
Same author

Spectroscopic Exploration of Squaraine Dyes: Molecular Characterization of Fundamental, Combination, and Overtone Bands.

ACS physical chemistry Au·2026
Same author

Tandem Approach for Transvenous Lead Extraction: Efficacy, Safety, and Operational Learning Curve.

Journal of cardiovascular electrophysiology·2025
Same author

Transient vibrational dynamics unveils the intricate mechanism of ultrafast photorelaxation in a molecular rotor.

The Journal of chemical physics·2025
Same author

Signatures of a Conical Intersection in Two-Dimensional Spectra of a Red-Absorbing Squaraine Dye.

Journal of the American Chemical Society·2025
Same journal

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

Journal of chemical theory and computation·2026
Same journal

Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems".

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.

Journal of chemical theory and computation·2026
Same journal

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.

Journal of chemical theory and computation·2026
Same journal

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026
Same journal

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Mar 26, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

12.3K

Direct ab Initio (Meta-)Surface-Hopping Dynamics.

David B Lingerfelt1, David B Williams-Young1, Alessio Petrone1

  • 1Department of Chemistry, University of Washington , Seattle, Washington 98195, United States.

Journal of Chemical Theory and Computation
|February 9, 2016
PubMed
Summary
This summary is machine-generated.

Researchers developed a novel meta-surface-hopping dynamics method to study chemical processes driven by electronic nonadiabaticity. This approach enhances the calculation of nonadiabatic transition rates for molecular dynamics simulations.

More Related Videos

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

13.5K
Hand Controlled Manipulation of Single Molecules via a Scanning Probe Microscope with a 3D Virtual Reality Interface
11:00

Hand Controlled Manipulation of Single Molecules via a Scanning Probe Microscope with a 3D Virtual Reality Interface

Published on: October 2, 2016

9.6K

Related Experiment Videos

Last Updated: Mar 26, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

12.3K
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

13.5K
Hand Controlled Manipulation of Single Molecules via a Scanning Probe Microscope with a 3D Virtual Reality Interface
11:00

Hand Controlled Manipulation of Single Molecules via a Scanning Probe Microscope with a 3D Virtual Reality Interface

Published on: October 2, 2016

9.6K

Area of Science:

  • Chemical Physics
  • Computational Chemistry
  • Quantum Dynamics

Background:

  • Studying molecular dynamics driven by electronic nonadiabaticity is crucial for understanding photochemical reactions and molecular collisions.
  • Current methods for simulating these processes can be computationally intensive and require further development.

Purpose of the Study:

  • To develop a tractable ab initio method for studying molecular dynamics influenced by electronic nonadiabaticity.
  • To enhance the calculation of nonadiabatic transition rates using a combination of trajectory surface-hopping and perturbation theory.

Main Methods:

  • Developed a direct ab initio trajectory surface-hopping (TSH) method with analytical treatment of nonadiabatic couplings.
  • Introduced meta-surface-hopping dynamics, combining time-dependent perturbation theory with TSH for expedited rate calculations.
  • Assessed an extrapolatory approach using time-dependent perturbation theory to recover unbiased transition rates.

Main Results:

  • The meta-surface-hopping method was successfully applied to estimate nonradiative relaxation rates of a photoexcited iminium ion (CH₂NH₂⁺).
  • Evidence for internal consistency was found between the combined dynamics and perturbation theory approach.
  • The developed method offers a more efficient route to study complex nonadiabatic processes.

Conclusions:

  • The meta-surface-hopping dynamics method provides a promising avenue for investigating molecular dynamics in systems with significant electronic nonadiabaticity.
  • This approach aids in understanding complex chemical processes, including photochemical reactions and energy relaxation pathways.
  • The study demonstrates the utility of combining quantum dynamics simulations with perturbation theory for accurate rate estimations.