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

X-ray Crystallography02:18

X-ray Crystallography

24.1K
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...
24.1K
Graphing the Wave Function01:13

Graphing the Wave Function

2.1K
Consider the wave equation for a sinusoidal wave moving in the positive x-direction. The wave equation is a function of both position and time. From the wave equation, two different graphs can be plotted.
2.1K
The de Broglie Wavelength02:32

The de Broglie Wavelength

26.3K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
26.3K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.6K
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...
1.6K
X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

4.0K
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...
4.0K
X-ray Imaging01:24

X-ray Imaging

6.8K
German physicist Wilhelm Röntgen (1845–1923) was experimenting with electrical current when he discovered that a mysterious and invisible "ray" would pass through his flesh but leave an outline of his bones on a screen coated with a metal compound. In 1895, Röntgen made the first durable record of the internal parts of a living human: an "X-ray" image (as it came to be called) of his wife’s hand. Scientists worldwide quickly began their own experiments with...
6.8K

You might also read

Related Articles

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

Sort by
Same author

Periodic Hirshfeld Atom Refinement.

The journal of physical chemistry letters·2026
Same author

Inversion of the X-ray restrained wavefunction equations: a first step towards the development of exchange-correlation functionals based on X-ray data.

Journal of applied crystallography·2025
Same author

Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations.

The Journal of chemical physics·2024
Same author

Current developments and trends in quantum crystallography.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2024
Same author

Elucidating the nature of chemical bonds in a coordination compound through quantum crystallographic techniques.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2023
Same author

The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials.

The Journal of chemical physics·2023
Same journal

Mapping structure-property relationships in a 6-oxo-verdazyl radical by variable pressure crystallography and density functional theory.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2026
Same journal

High-pressure and high-temperature polymorphism of Na<sub>2</sub>CO<sub>3</sub> up to 10 GPa.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2026
Same journal

Thermostructural and elastic properties of Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>, exhibiting a kagome layer arrangement: experimental study in the range 15-1323 K.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2026
Same journal

Interaction Analysis using the Cambridge Structural Database - rapid access to intermolecular hydrogen-bond frequencies and uses for coformer selection.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2026
Same journal

Deciphering unusually large modulations in two related organic hydroxy channel structures.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2026
Same journal

Random in-plane translational stacking faults in the van der Waals superlattice Ba<sub>6</sub>Nb<sub>11</sub>Se<sub>28</sub>.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2026
See all related articles

Related Experiment Video

Updated: Sep 8, 2025

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

2.6K

Remarks on X-ray constrained/restrained wavefunction fitting.

Hans Beat Bürgi1, Alessandro Genoni2

  • 1Department of Chemistry, Biochemistry and Pharmacy, University of Berne, Freiestr. 12, Bern, CH-3012, Switzerland.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|June 13, 2022
PubMed
Summary
This summary is machine-generated.

X-ray constrained wavefunctions (XCWs) combine theory and experiment but are limited by experimental errors. Current methods do not account for these uncertainties, impacting the reliability of XCWs.

Keywords:
Experimental wavefunctionX-ray constrained wavefunctionX-ray restrained wavefunction

More Related Videos

Applying X-ray Imaging Crystal Spectroscopy for Use as a High Temperature Plasma Diagnostic
06:46

Applying X-ray Imaging Crystal Spectroscopy for Use as a High Temperature Plasma Diagnostic

Published on: August 25, 2016

11.4K
15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the &#181;s-ms Timescale
08:09

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

Published on: April 19, 2021

5.4K

Related Experiment Videos

Last Updated: Sep 8, 2025

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

2.6K
Applying X-ray Imaging Crystal Spectroscopy for Use as a High Temperature Plasma Diagnostic
06:46

Applying X-ray Imaging Crystal Spectroscopy for Use as a High Temperature Plasma Diagnostic

Published on: August 25, 2016

11.4K
15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the &#181;s-ms Timescale
08:09

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

Published on: April 19, 2021

5.4K

Area of Science:

  • Quantum chemistry
  • Crystallography
  • Computational physics

Background:

  • X-ray constrained wavefunctions (XCWs) integrate theoretical calculations with experimental X-ray diffraction data.
  • These wavefunctions are crucial for understanding electronic structures in materials and molecules.
  • Existing XCW methodologies do not explicitly address the inherent uncertainties from experimental data and theoretical models.

Purpose of the Study:

  • To highlight the limitations of current XCW/XRW procedures.
  • To emphasize the need for incorporating experimental errors and model uncertainties into XCW/XRW calculations.
  • To improve the interpretation and significance of derived wavefunctions.

Main Methods:

  • Review of existing X-ray constrained/restrained wavefunction (XCW/XRW) methodologies.
  • Analysis of the impact of experimental errors on wavefunction parameters.
  • Discussion of theoretical model uncertainties in the context of XCW/XRW.

Main Results:

  • Current XCW/XRW procedures do not quantify or mitigate the effects of experimental errors.
  • Model uncertainties associated with theoretical approximations are not integrated into the XCW/XRW framework.
  • The lack of uncertainty assessment limits the interpretability and reliability of obtained wavefunctions.

Conclusions:

  • The current XCW/XRW approach is insufficient due to its neglect of experimental and theoretical uncertainties.
  • Future developments must incorporate robust error analysis for meaningful XCW/XRW applications.
  • Addressing these limitations is essential for advancing the utility of XCWs in scientific research.