ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • X-ray lasersXFELsbiologystructuredynamics  (2)
  • Big-Science facilitiesILLESRFESS  (1)
  • CrystalExplorermodel energiesenergy frameworkscoordination compoundsopen-shell systemsintermolecular interactions  (1)
  • International Union of Crystallography (IUCr)  (4)
Collection
Keywords
Publisher
  • International Union of Crystallography (IUCr)  (4)
Years
  • 1
    facet.materialart.
    Unknown
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Publication Date: 2016-09-01
    Keywords: Big-Science facilitiesILLESRFESS
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 2
    facet.materialart.
    Unknown
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Publication Date: 2017-07-01
    Keywords: X-ray lasersXFELsbiologystructuredynamics
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 3
    Publication Date: 2017-07-05
    Description: The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol−1 for pairwise energies that span a range of 3.75 MJ mol−1. The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values. Coupled with the use of separate polarizabilities for interactions involving monatomic ions, these model energies can now be applied with confidence to a vast number of molecular crystals. Energy frameworks have been enhanced to represent the destabilizing interactions that are important for molecules with large dipole moments and organic salts. Applications to a variety of molecular crystals are presented in detail to highlight the utility and promise of these tools.
    Keywords: CrystalExplorermodel energiesenergy frameworkscoordination compoundsopen-shell systemsintermolecular interactions
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 4
    facet.materialart.
    Unknown
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Publication Date: 2017-05-11
    Description: The development and application of the free-electron X-ray laser (XFEL) to structure and dynamics in biology since its inception in 2009 are reviewed. The research opportunities which result from the ability to outrun most radiation-damage effects are outlined, and some grand challenges are suggested. By avoiding the need to cool samples to minimize damage, the XFEL has permitted atomic resolution imaging of molecular processes on the 100 fs timescale under near-physiological conditions and in the correct thermal bath in which molecular machines operate. Radiation damage, comparisons of XFEL and synchrotron work, single-particle diffraction, fast solution scattering, pump–probe studies on photosensitive proteins, mix-and-inject experiments, caged molecules, pH jump and other reaction-initiation methods, and the study of molecular machines are all discussed. Sample-delivery methods and data-analysis algorithms for the various modes, from serial femtosecond crystallography to fast solution scattering, fluctuation X-ray scattering, mixing jet experiments and single-particle diffraction, are also reviewed.
    Keywords: X-ray lasersXFELsbiologystructuredynamics
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...