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

Parallel Processing01:20

Parallel Processing

193
The brain processes sensory information rapidly due to parallel processing, which involves sending data across multiple neural pathways at the same time. This method allows the brain to manage various sensory qualities, such as shapes, colors, movements, and locations, all concurrently. For instance, when observing a forest landscape, the brain simultaneously processes the movement of leaves, the shapes of trees, the depth between them, and the various shades of green. This enables a quick and...
193
Parallel-axis Theorem01:06

Parallel-axis Theorem

7.1K
The parallel-axis theorem provides a convenient and quick method of finding the moment of inertia of an object about an axis parallel to the axis passing through its center of mass. Consider a thin rod as an example. There is a striking similarity between the process of finding the moment of inertia of a thin rod about an axis through its middle, where the center of mass lies, and about an axis through its end using the conventional method. In the conventional method, the concept of linear mass...
7.1K
Ampere-Maxwell's Law: Problem-Solving01:17

Ampere-Maxwell's Law: Problem-Solving

697
A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
To solve the problem, we can use the equations from the analysis of an RC circuit and Maxwell's version of Ampère's law.
For the first part of...
697
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.7K
sp3d and sp3d 2 Hybridization
32.7K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

47.5K
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...
47.5K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

42.4K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
42.4K

You might also read

Related Articles

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

Sort by
Same author

A visualizable and widely applicable steric repulsion descriptor for guiding experimental chemistry.

Chemical science·2026
Same author

Unlocking the C-centered ring-opening of phosphiranium ions for a straightforward entry to functionalized phosphines.

Nature communications·2024
Same author

Exploring the Reactivity of Donor-Acceptor Systems through a Combined Conceptual and Constrained DFT Approach.

Journal of chemical theory and computation·2024
Same author

Astatine Facing Janus: Halogen Bonding vs. Charge-Shift Bonding.

Molecules (Basel, Switzerland)·2021
Same author

The Topological Analysis of the ELF<sub>x</sub> Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine-Cytosine Pair.

Molecules (Basel, Switzerland)·2021
Same author

Exploring The Sequence of Electron Density Along The Chemical Reactions Between Carbonyl Oxides And Ammonia/Water Using Bond Evolution Theory.

Chemphyschem : a European journal of chemical physics and physical chemistry·2021

Related Experiment Video

Updated: Aug 6, 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

618

Promising insights in parallel grid-based algorithms for quantum chemical topology.

Hilaire Chevreau1, Julien Pilmé1

  • 1Laboratoire de Chimie Théorique, CNRS, Sorbonne Université, 75252, Paris, Cedex 05, France.

Journal of Computational Chemistry
|March 18, 2023
PubMed
Summary

This study introduces TopChem2, a faster, grid-based quantum chemical topology method. It significantly improves efficiency for analyzing electron density and localization functions in molecules.

Keywords:
ELFQCTQTAIMgrid-based method

More Related Videos

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

9.7K
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: Aug 6, 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

618
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

9.7K
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
  • Quantum Chemistry
  • Chemical Topology

Background:

  • Grid-based methods are crucial for quantum chemical topology.
  • Existing methods can be computationally intensive.
  • Analyzing electron density and localization functions requires efficient algorithms.

Purpose of the Study:

  • To present straightforward improvements for grid-based quantum chemical topology.
  • To enhance the efficiency and speed of topological analysis.
  • To adapt the method for electron localization function (ELF) analysis.

Main Methods:

  • Focuses on efficient scalar function evaluation over 3D discrete grids.
  • Employs algorithms to track and integrate gradient trajectories within basin volumes.
  • Utilizes a parallelized process for generating 3D grids.
  • Compares the new implementation (TopChem2) with existing grid-based algorithms.

Main Results:

  • The new scheme (TopChem2) is several orders of magnitude faster than the previous method (TopMod09).
  • Demonstrates suitability for analyzing the complex topology of the electron localization function.
  • Efficiency and performance (speed vs. accuracy) are validated with illustrative examples.

Conclusions:

  • The developed grid-based quantum chemical topology method (TopChem2) offers significant speed-up and efficiency gains.
  • The method is effective for both electron density and electron localization function topology.
  • This advancement facilitates faster and more robust molecular topological analysis.