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

π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this process,...
Atomic Nuclei: Types of Nuclear Relaxation01:28

Atomic Nuclei: Types of Nuclear Relaxation

Nuclear relaxation restores the equilibrium population imbalance and can occur via spin–lattice or spin–spin mechanisms, which are first-order exponential decay processes.
In spin–lattice or longitudinal relaxation, the excited spins exchange energy with the surrounding lattice as they return to the lower energy level. Among several mechanisms that contribute to spin–lattice relaxation, magnetic dipolar interactions are significant. Here, the excited nucleus transfers energy to a nearby...
Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

Atomic spectroscopy is a vital tool in elemental analysis, both qualitatively and quantitatively. It can be broadly divided into optical spectroscopy, mass spectroscopy, and X-ray spectroscopy methods. The optical spectroscopic methods are atomic absorption spectroscopy (AAS), atomic emission spectroscopy (AES), and atomic fluorescence spectroscopy (AFS). The first step in all three methods is atomization, where the solid, liquid, or solution-phase samples are converted into gas-phase atoms and...
Fermi Level Dynamics01:12

Fermi Level Dynamics

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...
Electron Orbital Model01:18

Electron Orbital Model

Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...

You might also read

Related Articles

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

Sort by
Same author

Mapping the crystallization landscape of rare earth MOFs: a high-throughput investigation of structure, kinetics, and selectivity.

Chemical science·2026
Same author

Quantitative prediction of siRNA complexation by ionizable drugs enables their codelivery in nanoparticles.

Science advances·2026
Same author

Lessons From Drug Discovery for Cryoprotective Agent Design: An AI-Oriented Perspective.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
Same author

Photochemical post-functionalization of polystyrene enables accelerated chemical recycling.

Chemical science·2026
Same author

Adsorption Hysteresis Under Control: Tuning Host-Guest Interactions via a Genetic Algorithm.

ACS nano·2026
Same author

AI-Enhanced Adaptive Virtual Screening Platform Enabling Exploration of 69 Billion Molecules Discovers Structurally Validated FSP1 Inhibitors.

bioRxiv : the preprint server for biology·2026

Related Experiment Video

Updated: May 24, 2026

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

Exciton coherence lifetimes from electronic structure.

John A Parkhill1, David G Tempel, Alan Aspuru-Guzik

  • 1Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St., Cambridge, Massachusetts 02138, USA. john.parkhill@gmail.com

The Journal of Chemical Physics
|March 20, 2012
PubMed
Summary
This summary is machine-generated.

This study models electronic excitation energy transfer in aromatic homodimers. Surprisingly, time-dependent density functional theory calculations accurately predict coherent transport dynamics despite energy errors.

More Related Videos

Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing
15:58

Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing

Published on: December 3, 2013

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
08:44

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

Related Experiment Videos

Last Updated: May 24, 2026

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

Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing
15:58

Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing

Published on: December 3, 2013

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
08:44

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

Area of Science:

  • Quantum chemistry
  • Photophysics
  • Materials science

Background:

  • Coherent energy transfer is crucial for processes like photosynthesis.
  • Accurate modeling of electronic excitation dynamics is challenging.
  • First-principles calculations offer a pathway to understanding these dynamics.

Purpose of the Study:

  • To model coherent energy transfer in covalently linked aromatic homodimers from first-principles.
  • To assess the predictive power of current computational methods for coherent transport.
  • To investigate the role of electronic-nuclear coupling in these dynamics.

Main Methods:

  • First-principles modeling of electronic excitation.
  • Calculation of electronic-nuclear coupling from first-principles.
  • Comparison with experimental time-dependent polarization anisotropy measurements.

Main Results:

  • Successfully reproduced fluorescence anisotropy decay.
  • Demonstrated that time-dependent density functional theory can semi-quantitatively predict coherent transport properties.
  • Highlighted discrepancies between absolute energy errors and coupling energy accuracy.

Conclusions:

  • Current first-principles methods, including TDDFT, show promise for modeling coherent transport.
  • Electronic-nuclear coupling is accurately captured from first-principles.
  • Further advancements are needed for fully predictive models of coherent transport.