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

61.4K
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.
61.4K
Maxwell's Equation Of Electromagnetism01:29

Maxwell's Equation Of Electromagnetism

4.4K
James Clerk Maxwell (1831–1879) was one of the major contributors to physics in the nineteenth century. Although he died young, he made major contributions to the development of the kinetic theory of gases, to the understanding of color vision, and to understanding the nature of Saturn's rings. He is probably best known for having combined existing knowledge on the laws of electricity and magnetism with his insights into a complete overarching electromagnetic theory, which is...
4.4K
Quantum Numbers02:43

Quantum Numbers

53.9K
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.
53.9K
Emission Spectra02:39

Emission Spectra

78.2K
When solids, liquids, or condensed gases are heated sufficiently, they radiate some of the excess energy as light. Photons produced in this manner have a range of energies, and thereby produce a continuous spectrum in which an unbroken series of wavelengths is present.
78.2K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

49.1K
Overview of Molecular Orbital Theory
49.1K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

30.3K

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...
30.3K

You might also read

Related Articles

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

Sort by
Same author

Side-Chain-Based Cross-Linking of Amorphous Iono-Electronic Conductive Polymers for Thermo-Chemical Stability in Electrochemical Devices.

ACS applied materials & interfaces·2026
Same author

Lignin to adipic acid in a high-yield chemical and biological redox process.

Nature·2026
Same author

High-Throughput Discovery of Conformation-Switching Mechanophores with Enhanced Reactivity and Stability.

Inorganic chemistry·2026
Same author

Mechanophore cross-linking enhances ballistic energy dissipation of polymers.

Nature·2026
Same author

QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures.

Journal of chemical information and modeling·2026
Same author

Mammalian-like steroidogenesis in plants gives rise to endocrine-mimetic cardenolides.

Science advances·2026
Same journal

Continuous Information Descriptors for Electron Localization: Relativistic Spatial Responses, Nonadditivity, and Chemical Bonding.

Journal of chemical theory and computation·2026
Same journal

Determining Quantum Mechanical Methods Suitable for Quantitative Modeling of Hydrogen Atom Transfer by Halogen Atoms.

Journal of chemical theory and computation·2026
Same journal

Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics.

Journal of chemical theory and computation·2026
Same journal

Connection between <i>GW</i> and Extended Coupled Cluster.

Journal of chemical theory and computation·2026
Same journal

Resolving Local and Global Conformational Heterogeneity of the Human Intrinsically Disordered Proteome.

Journal of chemical theory and computation·2026
Same journal

Molecular Modeling of Surfactant Interaction on Phospholipid Bilayers Mimicking Corneal Epithelium.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Mar 24, 2026

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
05:30

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

1.2K

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis.

Melissa T Manetsch1, David W Kastner1,2, Yuriy Román-Leshkov1,3

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Journal of Chemical Theory and Computation
|March 23, 2026
PubMed
Summary
This summary is machine-generated.

The pyEF software package accurately computes molecular electric fields using quantum mechanics. Its results show that charge partitioning methods significantly impact electric field calculations, with specific schemes offering reliable electrostatic insights.

More Related Videos

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.2K
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

8.8K

Related Experiment Videos

Last Updated: Mar 24, 2026

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
05:30

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

1.2K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.2K
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

8.8K

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Molecular Modeling

Background:

  • Accurate calculation of molecular electric fields is crucial for understanding chemical phenomena.
  • Existing methods may lack efficiency or accuracy in capturing electrostatic interactions.
  • The influence of quantum mechanical (QM) methods and charge partitioning on electrostatic properties requires detailed investigation.

Purpose of the Study:

  • Introduce pyEF, a novel software package for computing molecular electric fields, electrostatic interaction energies, and potentials.
  • Evaluate the computational efficiency and accuracy of pyEF.
  • Assess the impact of QM methods and charge partitioning schemes on electrostatic calculations.

Main Methods:

  • Developed pyEF software utilizing QM atom-centered multipole expansions.
  • Analyzed over 250 configurations of acetone in various solvents.
  • Compared different charge partitioning schemes (CM5, ADCH, Hirshfeld-I) and QM parameters.
  • Benchmarked computed solvent dipole moments against experimental data.
  • Investigated QM electrostatics with molecular mechanics (MM) point charges for distant molecules.

Main Results:

  • pyEF demonstrates computational efficiency and accuracy for electric field evaluation.
  • Electric field calculations are highly sensitive to the chosen charge partitioning method.
  • CM5, ADCH, and Hirshfeld-I charge schemes provide reliable solvent electrostatics.
  • Electric fields show minimal sensitivity to basis set size and increase with Fock exchange.
  • Efficient convergence achieved by representing distant molecules with MM point charges.

Conclusions:

  • pyEF is a valuable tool for accurate and efficient computation of molecular electric fields.
  • The selection of charge partitioning schemes is critical for reliable electrostatic analysis.
  • The findings enable more accurate modeling of environmental effects on molecular systems, including transition metal complexes within nanocages.