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

Quantum Numbers02:43

Quantum Numbers

It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
Atomic Orbitals02:44

Atomic Orbitals

An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
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...
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...

You might also read

Related Articles

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

Sort by
Same author

Source-space EEG alpha activity reveals brain age gaps due to neurodegeneration and disparity.

Communications biology·2026
Same author

The Combined Role of Cognitive, Plasma, Volumetric and EEG Markers Along the Alzheimer's Disease Continuum in Down Syndrome.

Journal of intellectual disability research : JIDR·2026
Same author

Identification of potential biomarkers of fibromyalgia using a proteomic approach in peripheral blood mononuclear cells.

Chronic illness·2026
Same author

Cyclopalladated Complexes With Functionalized Diphosphanes as Promising Antifungal Scaffolds.

Bioinorganic chemistry and applications·2026
Same author

Diversity-sensitive brain clocks linked to biophysical mechanisms in aging and dementia.

Nature. Mental health·2026
Same author

The exposome of brain aging across 34 countries.

Nature medicine·2026
Same journal

Covalent character of Cellobiose-Water hydrogen bonds revealed by ELF and QTAIM for enhanced dewatering and reactivity.

Journal of molecular graphics & modelling·2026
Same journal

Residue-level insights into SGLT2 inhibition and Nav1.5 selectivity of gliflozin derivatives: A molecular dynamics and pharmacophore-guided study.

Journal of molecular graphics & modelling·2026
Same journal

A benchmarking-informed structure-based virtual screening strategy targeting Lm-PTR1: Leveraging the Northern African natural products database.

Journal of molecular graphics & modelling·2026
Same journal

In Silico identification of natural and synthetic inhibitors targeting KRAS mutants (G12D, G12V, and G12C) and wild-type in pancreatic cancer.

Journal of molecular graphics & modelling·2026
Same journal

Structural evolution, mechanical and thermal stability of 7-40 mol% yttria-stabilized zirconia: First-principles investigation.

Journal of molecular graphics & modelling·2026
Same journal

Halide-encapsulated C<sub>24</sub> fullerenes as molecular redox hosts for alkali metals: A density functional theory study.

Journal of molecular graphics & modelling·2026
See all related articles

Related Experiment Video

Updated: Jun 23, 2026

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

CheckDen, a program to compute quantum molecular properties on spatial grids.

Luis F Pacios1, Alberto Fernandez

  • 1Departamento de Biotecnología, Unidad de Química y Bioquímica, ETS Ingenieros de Montes, Universidad Politécnica de Madrid, 28040 Madrid, Spain. luis.fpacios@upm.es

Journal of Molecular Graphics & Modelling
|May 19, 2009
PubMed
Summary
This summary is machine-generated.

CheckDen is a versatile program for computing various quantum molecular properties from wavefunction files. It generates detailed electron density and related functions on customizable grids for advanced visualization and analysis.

More Related Videos

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization
08:03

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

Published on: November 12, 2014

Related Experiment Videos

Last Updated: Jun 23, 2026

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

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization
08:03

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

Published on: November 12, 2014

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Accurate computation of molecular properties is crucial for understanding chemical phenomena.
  • Existing tools may lack flexibility in grid-based analysis and visualization.
  • Need for a unified program to compute diverse properties from standard quantum chemistry outputs.

Purpose of the Study:

  • To present CheckDen, a novel program designed for computing quantum molecular properties.
  • To enable the calculation of a wide array of properties on flexible spatial grids.
  • To facilitate the visualization and analysis of molecular properties through integration with graphics software.

Main Methods:

  • CheckDen processes standard quantum chemistry wavefunction files as input.
  • It computes properties such as electron density, its gradient and Laplacian, and kinetic energy densities.
  • Calculations are performed on user-defined one-, two-, and three-dimensional grids.

Main Results:

  • The program successfully computes electron density, electrostatic potential, information entropy, ELF, and LOL functions.
  • It generates detailed grid data compatible with common visualization tools.
  • CheckDen supports atom-specific contributions and data format conversions (CUBE, OpenDX).

Conclusions:

  • CheckDen provides a comprehensive and flexible platform for analyzing quantum molecular properties.
  • Its ability to generate high-resolution visualizations aids in chemical structure and bonding interpretation.
  • The program enhances computational chemistry workflows through its diverse functionalities and data compatibility.