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

MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.6K
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...
10.6K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.4K
Molecular Orbital Energy Diagrams
19.4K
Molecular Models02:00

Molecular Models

38.7K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.7K
Bonding in Metals02:32

Bonding in Metals

47.5K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”. 
47.5K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.6K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
19.6K
Valence Bond Theory02:45

Valence Bond Theory

32.5K
Overview of Valence Bond Theory
32.5K

You might also read

Related Articles

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

Sort by
Same author

ChemXDyn: Dynamics-Informed Species and Reaction Detection Methodology from Atomistic Simulations.

Journal of chemical theory and computation·2026
Same author

Dynamic surface reconstruction governs the hydrogen evolution activity of Mo<sub>2</sub>C electrocatalysts in alkaline media.

Materials horizons·2026
Same author

Direct Growth of Transparent Boron Nitride Neutron Shielding Layer for Space Window.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
Same author

Testing the spin-bath view of self-attention: A Hamiltonian analysis of GPT-2 transformer.

Physical review. E·2026
Same author

O<sub>2</sub>-assisted methane oxidation on single-atom Pd@SSZ-13: a combined first-principles and microkinetic study.

Physical chemistry chemical physics : PCCP·2026
Same author

Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials.

Small methods·2026

Related Experiment Video

Updated: Jul 26, 2025

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

8.2K

Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory

Kartick Ramakrishnan1, Sai Krishna Kishore Nori1, Seung-Cheol Lee2

  • 1Department of Computational and Data Sciences, Indian Institute of Science, Bangalore 560012, India.

Journal of Chemical Theory and Computation
|June 20, 2023
PubMed
Summary

We developed a scalable computational method for analyzing chemical bonds in large material systems using density functional theory (DFT-FE). This approach efficiently extracts bonding information from complex materials, aiding in the design of new materials for applications like hydrogen storage.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K
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

8.5K

Related Experiment Videos

Last Updated: Jul 26, 2025

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

8.2K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K
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

8.5K

Area of Science:

  • Computational materials science
  • Quantum chemistry
  • Solid-state physics

Background:

  • Extracting chemical bonding information from large-scale density functional theory (DFT) calculations is computationally challenging.
  • Existing methods may struggle with systems containing thousands of atoms or diverse boundary conditions (periodic, semiperiodic, nonperiodic).

Purpose of the Study:

  • To present an efficient and scalable computational approach for projected population analysis within real-space finite-element (FE)-based Kohn-Sham DFT (DFT-FE).
  • To enable the extraction of detailed chemical bonding information from large-scale materials simulations.

Main Methods:

  • Derivation of mathematical expressions for projected overlap and Hamilton populations.
  • Development of scalable numerical implementation procedures for multinode CPU architectures.
  • Projection of FE-discretized Kohn-Sham orbitals or Hamiltonian onto localized atom-centered basis sets within the DFT-FE code.

Main Results:

  • Implementation of a unified framework for ground-state DFT calculations and population analysis on the same FE grid.
  • Benchmarking against the LOBSTER code demonstrates accuracy and performance for periodic and nonperiodic systems.
  • Successful application to a case study of hydrogen chemisorption in silicon-carbon nanoparticles.

Conclusions:

  • The developed DFT-FE approach offers a scalable and efficient method for quantitative chemical bonding analysis in large material systems.
  • This facilitates the investigation of complex materials, such as those relevant for hydrogen storage.
  • The unified framework streamlines the process from DFT calculation to bonding analysis.