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

Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
Electronic Structure of Atoms02:28

Electronic Structure of Atoms


An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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. Schrödinger...
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
Atomic Structure01:33

Atomic Structure

Overview
Atomic Structure01:17

Atomic Structure

The Greek philosopher Democritus proposed that everything on Earth is made up of tiny particles called atomos, Greek for "indivisible," from which the modern term "atom" is derived. In the 19th century, John Dalton proposed the atomic theory that is still largely correct today. He put forth five postulates to explain how atoms made up the world around us. (1) All matter is composed of infinitely small particles or atoms. (2) All atoms of a given element are identical to one another and (3) are...

You might also read

Related Articles

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

Sort by
Same author

Correction: Capturing electronic substituent effect with effective atomic orbitals.

Physical chemistry chemical physics : PCCP·2026
Same author

Contribution of natural and anthropogenic radionuclides from saharan dust during the March 2022 event in the Iberian Peninsula.

Chemosphere·2025
Same author

Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes.

Inorganic chemistry·2025
Same author

Effective Oxidation State Analysis for Solids.

Journal of chemical theory and computation·2025
Same author

Capturing electronic substituent effect with effective atomic orbitals.

Physical chemistry chemical physics : PCCP·2025
Same author

Hexaphenyl-1,2-Diphosphonium Dication [Ph<sub>3</sub>P-PPh<sub>3</sub>]<sup>2+</sup>: Superacid, Superoxidant, or Super Reagent?

Journal of the American Chemical Society·2025
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: May 8, 2026

Atomically Traceable Nanostructure Fabrication
12:35

Atomically Traceable Nanostructure Fabrication

Published on: July 17, 2015

Communication: An approximation to Bader's topological atom.

Pedro Salvador1, Eloy Ramos-Cordoba

  • 1Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, 17071 Girona, Spain.

The Journal of Chemical Physics
|August 24, 2013
PubMed
Summary
This summary is machine-generated.

A novel fuzzy Voronoi cell definition offers a faster, flexible alternative to Quantum Theory of Atoms in Molecules (QTAIM) for large calculations. This new method accurately computes atomic charges and energy components, handling non-nuclear attractors effectively.

More Related Videos

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

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Related Experiment Videos

Last Updated: May 8, 2026

Atomically Traceable Nanostructure Fabrication
12:35

Atomically Traceable Nanostructure Fabrication

Published on: July 17, 2015

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

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate partitioning of molecular space is crucial for chemical analysis.
  • Bader's Quantum Theory of Atoms in Molecules (QTAIM) is a standard but computationally intensive method.
  • Large-scale calculations necessitate more efficient partitioning techniques.

Purpose of the Study:

  • To introduce a flexible and computationally efficient definition of fuzzy Voronoi cells.
  • To provide an alternative to QTAIM for routine large-scale calculations.
  • To assess the accuracy of the new method for atomic charges, delocalization indices, and energy components.

Main Methods:

  • Development of a new fuzzy Voronoi cell partitioning scheme.
  • Comparison of results with Bader's Quantum Theory of Atoms in Molecules (QTAIM).
  • Evaluation of the method's flexibility in handling non-nuclear attractors.

Main Results:

  • The fuzzy Voronoi cell method yields atomic charges, delocalization indices, and molecular energy components comparable to QTAIM.
  • The proposed scheme demonstrates computational efficiency for large-scale applications.
  • The method can effectively ignore or incorporate spurious non-nuclear attractors.

Conclusions:

  • The new fuzzy Voronoi cell definition is a viable and efficient alternative to QTAIM.
  • This method offers flexibility for various computational chemistry applications.
  • It provides accurate results for key chemical descriptors in large systems.