Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Video

Updated: Oct 6, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Using atomic charges to model molecular polarization.

¹Department of Chemistry, Aarhus University, Denmark. frj@chem.au.dk.

Physical Chemistry Chemical Physics : PCCP

|January 13, 2022

Summary

This summary is machine-generated.

Related Concept Videos

Potential Due to a Polarized Object

Potential Due to a Polarized Object

A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...

Molecular Geometry and Dipole Moments

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

Bond Polarity, Dipole Moment, and Percent Ionic Character

Bond Polarity, Dipole Moment, and Percent Ionic Character

Molecular Shape and Polarity

Molecular Shape and Polarity

Dipole Moment of a Molecule

Induced Electric Dipoles

Induced Electric Dipoles

A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...

MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

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...

You might also read

Related Articles

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

Sort by

Same author

Coulomb explosion imaging identifies a K-CsI complex formed at the surface of helium nanodroplets.

The Journal of chemical physics·2026

Same author

The primary near-UV photochemistry of aqueous pyruvic acid.

Physical chemistry chemical physics : PCCP·2026

Same author

The primary deep-UV photochemistry of aqueous fumarate and maleate.

Physical chemistry chemical physics : PCCP·2026

Same author

The primary photolysis of aqueous acrylate.

Physical chemistry chemical physics : PCCP·2025

Same author

Minimal Basis Iterative Stockholder Decomposition with Ellipsoidal Atoms.

Journal of chemical theory and computation·2025

Same author

Performance of the bond capacity model for charge polarization in classical molecular dynamics.

The Journal of chemical physics·2025

Same journal

Localization and delocalization of defect states in 2D polyaramid with carbon and nitrogen vacancies.

Physical chemistry chemical physics : PCCP·2026

Same journal

The impact of macrocyclization: electronic structures and excited state dynamics of pillar[4]arene[1]quinone.

Physical chemistry chemical physics : PCCP·2026

Same journal

Tuning the transport properties of penta-graphene nanoribbons.

Physical chemistry chemical physics : PCCP·2026

Same journal

High-throughput screening of M-based layered compounds as solid-state electrolytes for chloride-ion batteries.

Physical chemistry chemical physics : PCCP·2026

Same journal

Lower bound of the capacitance of constant phase elements based on electrochemical impedance spectra.

Physical chemistry chemical physics : PCCP·2026

Same journal

Stability constants of lanthanide-nitrate complexes in aqueous solutions: a theoretical study.

Physical chemistry chemical physics : PCCP·2026

See all related articles

This review explores electric polarization in force fields, focusing on atomic charge-level models. Charge-flow methods, though less exploited, may offer a more accurate approach than traditional dipole polarizability for molecular simulations.

Area of Science:

Computational Chemistry
Molecular Modeling
Physical Chemistry

Background:

Electric polarization is crucial for accurate molecular simulations.
Existing force fields often model polarization using atomic dipole polarizability.
This approach may overlook the significance of atomic charges and charge-flow.

Purpose of the Study:

To review various models for incorporating electric polarization into force fields.
To highlight methods focusing on atomic charge-level polarization.
To discuss the potential of charge-flow models in polarizable force fields.

Main Methods:

Literature review of existing force field models for electric polarization.
Analysis of methods employing atomic dipole polarizability.

More Related Videos

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Related Experiment Videos

Last Updated: Oct 6, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Examination of charge-flow models as an alternative approach.

Main Results:

Atomic dipole polarizability is the common method for modeling electric polarization.
Charge-flow models, though less explored, are theoretically more significant than dipoles.
Significant challenges remain in parameterizing and optimizing charge-flow models for computational efficiency.

Conclusions:

Charge-flow models represent a promising, yet underexplored, avenue for polarizable force fields.
Further research is needed to overcome parameterization and computational challenges.
Developing efficient charge-flow models could significantly advance molecular simulation accuracy.