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

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

26.5K

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...
26.5K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

28.6K
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...
28.6K
Electron Configurations02:46

Electron Configurations

22.7K
Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
22.7K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.3K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.3K
Metallic Solids02:37

Metallic Solids

19.8K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
19.8K
Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

4.5K
This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
4.5K

You might also read

Related Articles

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

Sort by
Same author

<i>optimade-maker</i>: automated generation of interoperable materials APIs from static datasets.

Digital discovery·2026
Same author

Task Sharing of Proton Incorporation in Vertically Aligned Nanocomposite Triple Conductors: Growth, Structure, and Surface Exchange Kinetics.

ACS applied materials & interfaces·2026
Same author

Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab.

Digital discovery·2026
Same author

Novel fast Li-ion conductors for solid-state electrolytes from first-principles.

Energy & environmental science·2026
Same author

Exploring the Magnetic Landscape of Easily Exfoliable Two-Dimensional Materials.

ACS nano·2026
Same author

A Three-Component Strategy for Synthesizing High-Entropy Alloy Nanoparticles with High-Index Facets.

Journal of the American Chemical Society·2026
Same journal

High-precision memristor-based computing.

Nature materials·2026
Same journal

Boundary geometry controls a topological defect transition that determines lumen nucleation in embryonic development.

Nature materials·2026
Same journal

Surface geometry controls bulk topological defects that govern embryonic structures.

Nature materials·2026
Same journal

Electron-phonon coupling and symmetry breaking in superconducting oxide interfaces near ferroelectric quantum criticality.

Nature materials·2026
Same journal

A highly conductive polar metal with efficient charge-spin conversion.

Nature materials·2026
Same journal

Giant and broadband circular dichroism from particle-hole symmetry breaking in Weyl semimetals.

Nature materials·2026
See all related articles

Related Experiment Video

Updated: Nov 4, 2025

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

7.8K

Electronic-structure methods for materials design.

Nicola Marzari1, Andrea Ferretti2, Chris Wolverton3

  • 1Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland. nicola.marzari@epfl.ch.

Nature Materials
|May 28, 2021
PubMed
Summary
This summary is machine-generated.

Electronic-structure methods accelerate materials discovery by improving simulation accuracy and efficiency. Advances in theory, algorithms, and computing power enable better prediction and design of material properties.

More Related Videos

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
07:24

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

6.5K
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

8.6K

Related Experiment Videos

Last Updated: Nov 4, 2025

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

7.8K
Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
07:24

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

6.5K
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

8.6K

Area of Science:

  • Computational Materials Science
  • Quantum Chemistry
  • Condensed Matter Physics

Background:

  • The accuracy and efficiency of computational methods are crucial for understanding and predicting material properties.
  • Simulations offer a powerful approach to accelerate materials identification, characterization, and optimization.
  • Progress in theory, algorithms, hardware, and computer science concepts drives advancements in these simulations.

Purpose of the Study:

  • To provide an overview of electronic-structure methods.
  • To discuss their application in predicting materials properties.
  • To explore strategies for materials design and discovery.

Main Methods:

  • Review of established and emerging electronic-structure computational techniques.
  • Analysis of simulation capabilities for materials property prediction.
  • Discussion of methodologies for integrating computational predictions into materials design workflows.

Main Results:

  • Electronic-structure methods are key to a new paradigm in materials research.
  • Predictive accuracy and the ability to model complex systems are essential for reliable materials discovery.
  • Continuous advancements enhance the speed and scope of materials simulations.

Conclusions:

  • Electronic-structure methods are fundamental tools for modern materials science.
  • Their ongoing development is critical for accelerating the design and discovery of novel materials.
  • Integrating these methods with advanced computational strategies promises to revolutionize materials innovation.