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

Determination of Crystal Structures01:29

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 Crystallography02:18

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...

You might also read

Related Articles

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

Sort by
Same author

Volumic omit maps in ab initio dual-space phasing.

Acta crystallographica. Section A, Foundations and advances·2016
Same author

Crystal structure of the 4 + 2 cyclo-adduct of photooxidized anthracene and C60 fullerene.

Acta crystallographica. Section E, Structure reports online·2014
Same author

Galilean invariance in confined quantum systems: implications for spectral gaps, superfluid flow, and periodic order.

Physical review letters·2014
Same author

A charge-flipping algorithm to handle incomplete data.

Acta crystallographica. Section A, Foundations of crystallography·2011
Same author

The charge flipping algorithm.

Acta crystallographica. Section A, Foundations of crystallography·2007
Same author

Structure of the crystalline C60 photopolymer and the isolation of its cycloadduct components.

The journal of physical chemistry. B·2006

Related Experiment Video

Updated: Jul 16, 2026

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
10:10

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Published on: December 1, 2020

Ab initio neutron crystallography by the charge flipping method.

Gábor Oszlányi1, András Süto

  • 1Research Institute for Solid State Physics and Optics of the Hungarian Academy of Sciences, POB 49, H-1525 Budapest, Hungary. go@szfki.hu

Acta Crystallographica. Section A, Foundations of Crystallography
|February 16, 2007
PubMed
Summary

Charge flipping, a new method for ab initio structure determination, is proposed for neutron diffraction. Band flipping, a variant, enhances phasing power but requires careful monitoring for successful structure solution.

More Related Videos

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
12:29

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
09:16

X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects

Published on: June 8, 2016

Related Experiment Videos

Last Updated: Jul 16, 2026

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
10:10

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Published on: December 1, 2020

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
12:29

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
09:16

X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects

Published on: June 8, 2016

Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Ab initio structure determination is crucial for understanding material properties.
  • Neutron diffraction offers unique insights into light elements like hydrogen.
  • Existing charge flipping methods face challenges with neutron diffraction data.

Purpose of the Study:

  • To introduce a novel charge flipping variant, band flipping, for ab initio structure determination using only neutron diffraction data.
  • To analyze the performance and limitations of band flipping with neutron diffraction, particularly concerning hydrogenous structures.
  • To identify and mathematically analyze the trapping mechanisms that hinder iterative structure solution processes.

Main Methods:

  • Development of a new dual-space iterative algorithm variant: band flipping.
  • Application and testing of band flipping on two organic structures using neutron diffraction data.
  • Comparative analysis with X-ray diffraction data and the basic charge flipping algorithm.
  • Investigation of the effect of positivity constraints on convergence.

Main Results:

  • Band flipping significantly increases the difficulty of structure determination with neutron data, especially for hydrogen-rich compounds.
  • Adding a positivity constraint dramatically accelerates convergence, making neutron structure determination comparable to X-ray.
  • The study identified specific traps that impede iterative processes and provided their mathematical origin.
  • Band flipping serves as a valuable probe for convergence and a tool for developing negative electron densities.

Conclusions:

  • Charge flipping is feasible for ab initio neutron crystallography.
  • Band flipping, while challenging, offers a pathway for neutron diffraction structure solution.
  • Understanding and mitigating iterative traps is key to successful structure determination.
  • Positivity constraints are vital for efficient convergence in neutron diffraction studies.