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

Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

16.3K
Free-energy diagrams, or reaction coordinate diagrams, are graphs showing the energy changes that occur during a chemical reaction. The reaction coordinate represented on the horizontal axis shows how far the reaction has progressed structurally. Positions along the x-axis close to the reactants have structures resembling the reactants, while positions close to the products resemble the products.  Peaks on the energy diagram represent stable structures with measurable lifetimes, while...
16.3K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.1K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
19.1K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.9K
Overview of Molecular Orbital Theory
31.9K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K
Fermi Level Dynamics01:12

Fermi Level Dynamics

228
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...
228
Deactivation Processes: Jablonski Diagram01:25

Deactivation Processes: Jablonski Diagram

615
Luminescence, the emission of light by a substance that has absorbed energy, is a process that involves the interaction of molecules with light. The energy-level diagram, or Jablonski diagram, is a graphical representation of these interactions, illustrating the various states and transitions a molecule can undergo. In a typical Jablonski diagram, the lowest horizontal line represents the ground-state energy of the molecule, which is usually a singlet state. This state represents the energies...
615

You might also read

Related Articles

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

Sort by
Same author

Photocatalytic hydrogen driven (Pd-C\UV\H<sub>2</sub>) advanced reduction process (ARP) for dechlorination and degradation of chlorotoluron in aqueous environment.

Journal of environmental management·2026
Same author

Benchmark assessment of collinear, mixed-reference, and spin-adapted variants of spin-flip time-dependent density functional theory, for closed- and open-shell molecules.

The Journal of chemical physics·2026
Same author

Energy-Screened Many-Body Expansion for Protein-Ligand Interactions: Examining Convergence for Metalloenzymes Through Seven-Body Interactions.

Journal of chemical theory and computation·2026
Same author

Fragme∩t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation.

Wiley interdisciplinary reviews. Computational molecular science·2025
Same author

Solvation-induced local structure in liquids probed by high-harmonic spectroscopy.

Proceedings of the National Academy of Sciences of the United States of America·2025
Same author

Extended Configuration-Interaction Singles Method with Core/Valence Separation (XCIS-CVS): Core-Level Spectra of Open-Shell Molecules.

Journal of chemical theory and computation·2025

Related Experiment Video

Updated: Jun 15, 2025

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

8.4K

Correction: Visualizing and characterizing excited states from time-dependent density functional theory.

John M Herbert1

  • 1Department of Chemistry & Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA. herbert@chemistry.ohio-state.edu.

Physical Chemistry Chemical Physics : PCCP
|August 23, 2024
PubMed
Summary
This summary is machine-generated.

This correction clarifies the visualization and characterization of excited states in computational chemistry. It ensures accurate representation of electronic structures for time-dependent density functional theory (TD-DFT) calculations.

More Related Videos

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research
08:12

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Published on: February 16, 2024

8.8K
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

5.6K

Related Experiment Videos

Last Updated: Jun 15, 2025

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

8.4K
Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research
08:12

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Published on: February 16, 2024

8.8K
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

5.6K

Area of Science:

  • Computational chemistry
  • Theoretical chemistry
  • Quantum chemistry

Context:

  • Time-dependent density functional theory (TD-DFT) is a widely used method for calculating excited states.
  • Accurate visualization and characterization of these excited states are crucial for understanding molecular properties and reactivity.
  • Previous publication (Phys. Chem. Chem. Phys., 2024, 26, 3755-3794) contained errors requiring correction.

Purpose:

  • To correct errors in the original publication concerning the visualization and characterization of excited states.
  • To provide accurate methodologies for analyzing excited-state properties derived from TD-DFT.
  • To ensure the reliability of computational results in excited-state research.

Summary:

  • This correction addresses inaccuracies in the depiction and analysis of excited electronic states computed via TD-DFT.
  • Specific details regarding the visualization techniques and characterization parameters have been revised.
  • The corrected information ensures a more faithful representation of the excited-state electronic structure.

Impact:

  • Improves the accuracy of computational chemistry research relying on TD-DFT.
  • Facilitates a better understanding of photophysical and photochemical processes.
  • Enhances the reliability of theoretical predictions in molecular science and spectroscopy.