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

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...

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...

$X-ray Diffraction of Biological Samples$ 01:10

X-ray Diffraction of Biological Samples

X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...

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:

Calculation of First Law Quantities I

Calculation of First Law Quantities I

Thermodynamic systems undergoing phase transitions or temperature changes experience energy transfer in the form of heat (q) and work (w). For a reversible phase change at constant temperature (T) and pressure (p), the process involves no chemical reaction but results in energy exchange between distinct phases.The heat transferred during this process corresponds to the latent heat of transition, which is the amount of heat energy absorbed or released by a substance when it changes from one...

You might also read

Related Articles

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

Sort by

Same author

The Importance of Going beyond the Independent Atom Model When Predicting UED Signals from Simulations.

Journal of chemical theory and computation·2026

Same author

Ultrafast x-ray scattering of photodissociation dynamics in 2-iodothiophene.

The Journal of chemical physics·2026

Same author

The UV Photoinduced Ring-Closing Reaction of Cyclopentadiene Probed with Ultrafast Electron Diffraction.

The journal of physical chemistry. A·2025

Same author

Decoupling structural molecular dynamics from excited state lifetimes using few-femtosecond ultraviolet resonant dispersive waves.

Nature communications·2025

Same author

Triplets in the cradle: ultrafast dynamics in a cyclic disulfide.

Physical chemistry chemical physics : PCCP·2025

Same author

Is there anybody out there? Ultrafast Rydberg-valence interactions in the photodissociation of trimethylamine.

The Journal of chemical physics·2025

Same journal

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

Journal of chemical theory and computation·2026

Same journal

Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems".

Journal of chemical theory and computation·2026

Same journal

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.

Journal of chemical theory and computation·2026

Same journal

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.

Journal of chemical theory and computation·2026

Same journal

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026

Same journal

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Mar 30, 2026

$Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene$

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

Ab Initio Calculation of Molecular Diffraction.

Thomas Northey¹, Nikola Zotev¹, Adam Kirrander¹

¹School of Chemistry, University of Edinburgh , West Mains Road, Edinburgh EH9 3JJ, United Kingdom.

Journal of Chemical Theory and Computation

|November 20, 2015

Summary

This summary is machine-generated.

This study introduces ab initio X-ray diffraction (AIXRD) for analyzing molecular changes. AIXRD can detect shifts in molecular geometry and electronic states, advancing X-ray diffraction interpretation.

More Related Videos

$Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography$

Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography

Published on: April 24, 2018

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

Related Experiment Videos

Last Updated: Mar 30, 2026

$Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene$

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

$Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography$

Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography

Published on: April 24, 2018

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

Area of Science:

Computational Chemistry
Quantum Mechanics
Materials Science

Background:

X-ray diffraction (XRD) is crucial for structural analysis.
Interpreting time-resolved and static XRD data can be complex.
Ab initio methods offer high accuracy in electronic structure calculations.

Purpose of the Study:

To present and validate ab initio X-ray diffraction (AIXRD) for XRD data interpretation.
To demonstrate AIXRD's capability in analyzing molecular geometry and electronic state changes.
To enhance the efficiency of combining XRD calculations with quantum dynamics simulations.

Main Methods:

Calculating elastic X-ray scattering directly from ab initio multiconfigurational wave functions.
Utilizing Fourier transforms of electron density within the first Born approximation.
Employing analytical Fourier transforms for computational efficiency.

Main Results:

AIXRD successfully interprets static and time-resolved X-ray diffraction data.
The method detects changes in both molecular geometry and electronic states.
Efficient analytical Fourier transforms enable integration with quantum dynamics.

Conclusions:

Ab initio X-ray diffraction is a powerful tool for detailed molecular analysis.
AIXRD provides insights into dynamic electronic and geometric changes.
This approach enhances the predictive power of computational chemistry for spectroscopic techniques.