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

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

35.9K
VSEPR Theory for Determination of Electron Pair Geometries
35.9K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.7K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
1.7K
Thermodynamic Potentials01:26

Thermodynamic Potentials

967
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
967
Estimation of the Physical Quantities01:05

Estimation of the Physical Quantities

5.8K
On many occasions, physicists, other scientists, and engineers need to make estimates of a particular quantity. These are sometimes referred to as guesstimates, order-of-magnitude approximations, back-of-the-envelope calculations, or Fermi calculations. The physicist Enrico Fermi was famous for his ability to estimate various kinds of data with surprising precision. Estimating does not mean guessing a number or a formula at random. Instead, estimation means using prior experience and sound...
5.8K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

43.8K
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.
43.8K
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

4.7K
The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so...
4.7K

You might also read

Related Articles

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

Sort by
Same author

Uptake of Shingles, Influenza, COVID-19 and Pneumococcal Vaccination in Patients with Inflammatory Arthritis: A Three-Centre Study.

Vaccines·2026
Same author

Readability of Self-Reported Measures in Psychosis.

The primary care companion for CNS disorders·2026
Same author

The mechanistic role of the thromboxane A2 receptor (TBXA2R) in non-small cell lung cancer (NSCLC).

Cancer cell international·2026
Same author

Epidemiology of unspecified degenerative nervous system disorders: mortality trends via CDC WONDER (1999-2025).

BMC neurology·2026
Same author

Dimercaprol Reprograms Intestinal Redox Homeostasis and Organelle Crosstalk to Combat Iron-Induced Gut Dysbiosis Through NRF2/HO-1 Signaling.

Antioxidants (Basel, Switzerland)·2026
Same author

Targeting NK cell CLEC12B enhances cancer immunotherapy.

Nature immunology·2026

Related Experiment Video

Updated: Sep 9, 2025

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
05:30

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

657

Optimization model for predicting quantum theoretic characteristics of hexagonal systems using temperature dependent

Yunji Huang1, Sakander Hayat2, Noorazam Tuah3

  • 1Department of Basic Courses, Maoming Polytechnic, Maoming, 525000, Guangdong, People's Republic of China.

Scientific Reports
|September 1, 2025
PubMed
Summary
This summary is machine-generated.

Graph-based models predict molecular electronic properties using optimized temperature-related indices. These refined descriptors accurately estimate total pi-electron energy for benzenoid hydrocarbons, advancing chemical prediction and materials design.

Keywords:
Benzenoid hydrocarbonCheminformaticsCombinatorial optimizationGeneral temperature indexGraphMathematical chemistryTotal π-electron energy

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

8.5K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K

Related Experiment Videos

Last Updated: Sep 9, 2025

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
05:30

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

657
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

8.5K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K

Area of Science:

  • Computational chemistry and materials science.
  • Application of graph theory in predicting molecular properties.

Background:

  • Benzenoid hydrocarbons are crucial in various chemical applications.
  • Predicting electronic properties like total pi-electron energy is vital for molecular design.
  • Existing methods for property prediction require refinement.

Purpose of the Study:

  • To explore graph-based models for predicting electronic properties of molecular structures.
  • To optimize temperature-related indices for enhanced prediction accuracy.
  • To resolve open questions in chemical property prediction.

Main Methods:

  • Utilizing graph-based models to represent molecular structures, specifically benzenoid hydrocarbons.
  • Focusing on temperature-related indices that capture atomic connectivity.
  • Applying an optimization approach to identify the most effective index variants.

Main Results:

  • Refined temperature-related indices demonstrate strong potential for accurate total pi-electron energy estimation.
  • The optimized indices provide superior predictive capabilities compared to existing methods.
  • Two open questions in the field have been addressed.

Conclusions:

  • Optimized graph-based indices are effective for predicting electronic properties of benzenoid hydrocarbons.
  • This approach facilitates more accurate chemical property prediction.
  • The findings support broader applications in materials design and discovery.