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

Related Concept Videos

Determination of Crystal Structures

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...

Atomic Absorption Spectroscopy: Atomization Methods

Atomic Absorption Spectroscopy: Atomization Methods

Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the aerosol...

X-ray Crystallography

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...

Molecular Models

Molecular Models

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.

You might also read

Related Articles

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

Sort by

Same author

Efficient method for calculation of low-temperature phase boundaries.

The Journal of chemical physics·2026

Same author

NEP89: universal neuroevolution potential for inorganic and organic materials across 89 elements.

Nature computational science·2026

Same author

Ambient direct arylation synthesis of thienothiophene based copolymers with mixed alkoxy and oligoether side chains.

Chemical science·2026

Same author

On the fundamentals of organic mixed ionic/electronic conductors.

Journal of materials chemistry. C·2026

Same author

From π-π Stacking to Chain Entanglements: Single Crystals of Oligoether-Substituted Thieno[3,2‑<i>b</i>]thiophenes.

Macromolecules·2026

Same author

qNEP: A Highly Efficient Neuroevolution Potential with Dynamic Charges for Large-Scale Atomistic Simulations.

Journal of chemical theory and computation·2026

Search research articles

Related Experiment Video

Updated: Jun 16, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Probing Glass Formation in Perylene Derivatives via Atomic-Scale Simulations and Bayesian Regression.

Eric Lindgren¹, Jan Swenson¹, Christian Müller²

¹Department of Physics, Chalmers University of Technology, Gothenburg SE-41296, Sweden.

The Journal of Physical Chemistry. B

|June 23, 2025

Summary

This study combines simulations and Bayesian regression to understand the complex glassy dynamics of chromophores. The method accurately predicts glass transition temperatures and links molecular motions to relaxation processes.

More Related Videos

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Atom Transfer Radical Polymerization of Functionalized Vinyl Monomers Using Perylene as a Visible Light Photocatalyst

Atom Transfer Radical Polymerization of Functionalized Vinyl Monomers Using Perylene as a Visible Light Photocatalyst

Published on: April 22, 2016

Related Experiment Videos

Last Updated: Jun 16, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Atom Transfer Radical Polymerization of Functionalized Vinyl Monomers Using Perylene as a Visible Light Photocatalyst

Atom Transfer Radical Polymerization of Functionalized Vinyl Monomers Using Perylene as a Visible Light Photocatalyst

Published on: April 22, 2016

Area of Science:

Materials Science
Computational Chemistry
Chemical Physics

Background:

Resolving microscopic mechanisms of chromophore structural dynamics is experimentally challenging.
Simulating glassy dynamics is difficult due to significant slowdowns over many orders of magnitude.

Purpose of the Study:

To develop and apply a computational workflow for analyzing glassy dynamics in chromophores.
To connect molecular-level dynamics to macroscopic relaxation processes in perylene derivatives.

Main Methods:

Atomic scale simulations combined with autocorrelation function analysis.
Bayesian regression applied to simulation data for predicting properties.
Normal vector autocorrelation function analysis to probe molecular motions.

Main Results:

Predicted glass transition temperatures and kinetic fragilities show semiquantitative agreement with experimental data.
Identified caged (librational) dynamics and cooperative molecular rotations as key to beta and alpha-relaxation, respectively.
The workflow provides a pathway to understanding glassy dynamics in complex chromophore mixtures.

Conclusions:

The presented computational workflow effectively analyzes glassy dynamics in chromophores.
The approach links microscopic molecular motions to macroscopic relaxation phenomena.
This methodology is extendable to various chromophore systems and mixtures.