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

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

838
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,...
838
Electrostatic Boundary Conditions in Dielectrics01:27

Electrostatic Boundary Conditions in Dielectrics

2.0K
When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity....
2.0K
Electron Behavior00:54

Electron Behavior

110.3K
Overview
Electrons are negatively charged subatomic particles that are attracted to an orbit around the positively-charged nucleus of an atom. They reside in locations that are associated with energy levels called shells and are further organized into sub-shells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the...
110.3K
Induced Electric Dipoles01:28

Induced Electric Dipoles

4.9K
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...
4.9K
Dielectric Polarization in a Capacitor01:31

Dielectric Polarization in a Capacitor

6.2K
The presence of a dielectric medium in a capacitor not only changes the voltage and capacitance but also affects the electric field. In general, dielectrics can be of two types: polar and nonpolar. In a polar dielectric, the positive and negative charges in the molecules are separated by a distance and hence have a permanent dipole moment. In contrast, no such charge separation exists in a nonpolar dielectric, however the nonpolar molecules get polarized in the presence of an external electric...
6.2K
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

19.5K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
19.5K

You might also read

Related Articles

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

Sort by
Same author

Effects of red palm oil intervention on serum lipids, hepatic antioxidant capacity and gut microbiota in high-fat diet-fed mice.

Open life sciences·2026
Same author

Portraying Ethical Risks of Medical AI: Mixed Methods Study From Connotation Definition to a Survey on Physicians' Cognition.

Journal of medical Internet research·2026
Same author

Spatial Epidemiology of the Ischemic Heart Disease-Asthma Comorbidity: A Global Analysis of Burden Patterns, Risk Drivers, and a Composite Risk Index.

Risk management and healthcare policy·2026
Same author

Efficacy and optimal timing of sivelestat in critically ill patients with COVID-19: a multicenter retrospective cohort study.

BMC pulmonary medicine·2026
Same author

Oxidation Products of S-Adenosyl Methionine Probed by Infrared Multiple Photon Dissociation Spectroscopy.

Chemphyschem : a European journal of chemical physics and physical chemistry·2026
Same author

Karacoline attenuates sepsis-induced acute lung injury by suppressing apoptosis via PPARγ-associated inhibition of JNK/ERK MAPK signaling.

Respiratory research·2026

Related Experiment Video

Updated: Feb 26, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.3K

Simulating Electron Dynamics in Polarizable Environments.

Xiaojing Wu1, Jean-Marie Teuler1, Fabien Cailliez1

  • 1Laboratoire de Chimie Physique, CNRS - Université Paris Sud, Université Paris-Saclay , 15 avenue Jean Perrin, 91405 Orsay CEDEX, France.

Journal of Chemical Theory and Computation
|July 25, 2017
PubMed
Summary

We developed a new method combining real-time time-dependent density-functional theory (RT-TDDFT) and polarizable molecular mechanics (MMpol) to simulate attosecond electron dynamics in large molecules efficiently and accurately.

More Related Videos

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

6.0K
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

723

Related Experiment Videos

Last Updated: Feb 26, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.3K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

6.0K
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

723

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Molecular Dynamics

Background:

  • Simulating attosecond electron dynamics in large molecular systems is computationally challenging.
  • Accurate modeling requires combining quantum mechanics (QM) and molecular mechanics (MM) approaches.
  • Efficient methods are needed to reduce computational cost without sacrificing reliability.

Purpose of the Study:

  • To develop and implement a novel methodology for simulating attosecond electron dynamics in large molecular systems.
  • To integrate real-time time-dependent density-functional theory (RT-TDDFT) with polarizable molecular mechanics (MMpol) using a point-charge-dipole model.
  • To investigate the use of auxiliary fitted densities to reduce computational cost in RT-TDDFT/MMpol simulations.

Main Methods:

  • Combined RT-TDDFT with MMpol, incorporating electrostatic induction via a point-charge-dipole model.
  • Implemented the methodology in the deMon2k software package, utilizing auxiliary fitted densities.
  • Validated the approach by calculating absorption spectra and analyzing environmental response to electric fields.

Main Results:

  • Fitted densities were found to reduce computational cost significantly for Kohn-Sham potential, QM/MM interactions, and on-the-fly electron density analysis.
  • Reliable simulation results were achieved under determined conditions for both stationary and time-dependent calculations.
  • Simulations accurately reproduced absorption spectra of a dye molecule in different environments (gas, nonpolarizable, and polarizable water).

Conclusions:

  • The proposed RT-TDDFT/MMpol methodology enables efficient and reliable simulation of attosecond electron dynamics in large molecular systems.
  • The integration of fitted densities significantly lowers computational expenses.
  • The method successfully elucidated distance-dependent environmental responses and energy dissipation mechanisms, highlighting the role of the hydration shell.