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

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.6K
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.
42.6K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

40.9K
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:
40.9K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.9K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.9K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

43.2K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
43.2K
The de Broglie Wavelength02:32

The de Broglie Wavelength

26.0K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
26.0K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.3K
Overview of Molecular Orbital Theory
32.3K

You might also read

Related Articles

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

Sort by
Same author

Using molecular dynamics to investigate the energetics and kinetics of graphene fold growth.

Journal of physics. Condensed matter : an Institute of Physics journal·2026
Same author

Learning Electronic Polarization in Molecular Systems: Vibrational Spectroscopy of Ethanol-Water Mixtures.

Journal of chemical information and modeling·2026
Same author

Making PLUMED Fly: A Tutorial on Optimizing Performance.

The journal of physical chemistry. B·2026
Same author

Quantifying Inter- and Intramolecular Interactions in Liquids with Correlated Vibrational Spectroscopy: Case Study of CCl<sub>4</sub> and CH<sub>3</sub>CN.

The journal of physical chemistry. B·2026
Same author

Solvent Redistribution Method To Determine Solubility and Aggregation: High Throughput, Accuracy, and Sustainability.

The journal of physical chemistry. B·2025
Same author

Cyanopyridinium-Based Ionic Liquids and Their Mixtures for Ethylene and Ethane Separation.

ACS sustainable chemistry & engineering·2025

Related Experiment Video

Updated: Jul 29, 2025

Combined Size and Density Fractionation of Soils for Investigations of Organo-Mineral Interactions
08:38

Combined Size and Density Fractionation of Soils for Investigations of Organo-Mineral Interactions

Published on: February 15, 2019

14.9K

A fully quantum-mechanical treatment for kaolinite.

Sam Shepherd1, Gareth A Tribello1, David M Wilkins1

  • 1Centre for Quantum Materials and Technologies, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, Northern Ireland, United Kingdom.

The Journal of Chemical Physics
|May 23, 2023
PubMed
Summary

Neural network potentials accurately model kaolinite mineral properties. While nuclear quantum effects minimally impact static properties, they significantly alter dynamic behaviors, offering new insights for materials science.

More Related Videos

Facile Preparation of Ultrafine Aluminum Hydroxide Particles with or without Mesoporous MCM-41 in Ambient Environments
05:50

Facile Preparation of Ultrafine Aluminum Hydroxide Particles with or without Mesoporous MCM-41 in Ambient Environments

Published on: May 11, 2017

10.9K
Isolation of Quartz Grains for Optically Stimulated Luminescence OSL Dating of Quaternary Sediments for Paleoenvironmental Research
09:41

Isolation of Quartz Grains for Optically Stimulated Luminescence OSL Dating of Quaternary Sediments for Paleoenvironmental Research

Published on: August 2, 2021

2.9K

Related Experiment Videos

Last Updated: Jul 29, 2025

Combined Size and Density Fractionation of Soils for Investigations of Organo-Mineral Interactions
08:38

Combined Size and Density Fractionation of Soils for Investigations of Organo-Mineral Interactions

Published on: February 15, 2019

14.9K
Facile Preparation of Ultrafine Aluminum Hydroxide Particles with or without Mesoporous MCM-41 in Ambient Environments
05:50

Facile Preparation of Ultrafine Aluminum Hydroxide Particles with or without Mesoporous MCM-41 in Ambient Environments

Published on: May 11, 2017

10.9K
Isolation of Quartz Grains for Optically Stimulated Luminescence OSL Dating of Quaternary Sediments for Paleoenvironmental Research
09:41

Isolation of Quartz Grains for Optically Stimulated Luminescence OSL Dating of Quaternary Sediments for Paleoenvironmental Research

Published on: August 2, 2021

2.9K

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Mineral Physics

Background:

  • Developing accurate computational models for minerals like kaolinite is crucial for understanding their behavior.
  • Density functional theory (DFT) calculations provide a foundation for creating these models.

Purpose of the Study:

  • To develop and evaluate neural network potentials for kaolinite using different DFT functionals.
  • To investigate the impact of nuclear quantum effects (NQEs) on mineral properties.

Main Methods:

  • Fitting neural network potentials to DFT data from revPBE + D3 and revPBE + vdW functionals.
  • Calculating static and dynamic properties of kaolinite using these potentials.
  • Comparing potential accuracy against experimental infrared (IR) spectra.
  • Assessing the influence of NQEs via a fully quantum nuclear treatment.

Main Results:

  • The revPBE + vdW functional better reproduced static properties.
  • The revPBE + D3 functional showed superior agreement with experimental IR spectra.
  • NQEs had a negligible effect on static properties.
  • NQEs significantly altered the dynamic properties of kaolinite.

Conclusions:

  • Neural network potentials offer a viable route for modeling kaolinite.
  • The choice of DFT functional impacts the accuracy of static versus dynamic properties.
  • NQEs are essential for accurately describing the dynamic behavior of kaolinite.