Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2

2014 ◽  
Vol 118 (35) ◽  
pp. 20163-20175 ◽  
Author(s):  
Dimitrios Maganas ◽  
Paw Kristiansen ◽  
Laurent-Claudius Duda ◽  
Axel Knop-Gericke ◽  
Serena DeBeer ◽  
...  
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Interaction Study ◽  
X Ray ◽  
X Ray Scattering ◽  
Scattering Spectrum ◽  
Ray Scattering

scholarly journals Ab initio structure determination from experimental fluctuation X-ray scattering data

2018 ◽  
Vol 115 (46) ◽  
pp. 11772-11777 ◽  
Author(s):  
Kanupriya Pande ◽  
Jeffrey J. Donatelli ◽  
Erik Malmerberg ◽  
Lutz Foucar ◽  
Christoph Bostedt ◽  
...  
Keyword(s):  
Ab Initio ◽  
Particle System ◽  
Scattering Data ◽  
X Ray ◽  
X Ray Scattering ◽  
Ab Initio Structure ◽  
Filtering Technique ◽  
Processing Techniques ◽  
Practical Feasibility ◽  
Ray Scattering

Fluctuation X-ray scattering (FXS) is an emerging experimental technique in which X-ray solution scattering data are collected from particles in solution using ultrashort X-ray exposures generated by a free-electron laser (FEL). FXS experiments overcome the low data-to-parameter ratios associated with traditional solution scattering measurements by providing several orders of magnitude more information in the final processed data. Here we demonstrate the practical feasibility of FEL-based FXS on a biological multiple-particle system and describe data-processing techniques required to extract robust FXS data and significantly reduce the required number of snapshots needed by introducing an iterative noise-filtering technique. We showcase a successful ab initio electron density reconstruction from such an experiment, studying the Paramecium bursaria Chlorella virus (PBCV-1).

scholarly journals Obtaining Tertiary Protein Structures by the ab Initio Interpretation of Small Angle X-ray Scattering Data

2020 ◽  
Vol 16 (3) ◽  
pp. 1985-2001 ◽  
Author(s):  
Christopher Prior ◽  
Owen R. Davies ◽  
Daniel Bruce ◽  
Ehmke Pohl
Keyword(s):  
Ab Initio ◽  
Small Angle ◽  
Protein Structures ◽  
Scattering Data ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

scholarly journals Theoretical Study of Resonant Inelastic X-ray Scattering Spectrum in Nickelates

2012 ◽  
Vol 400 (3) ◽  
pp. 032105
Author(s):  
Kenji Tsutsui ◽  
Takami Tohyama ◽  
Wataru Koshibae ◽  
Sadamichi Maekawa
Keyword(s):  
Theoretical Study ◽  
X Ray ◽  
X Ray Scattering ◽  
Scattering Spectrum ◽  
Ray Scattering

Ab initio study of magnetic nonresonant and resonant X-ray scattering in KCuF3

2004 ◽  
Vol 345 (1-4) ◽  
pp. 26-29 ◽  
Author(s):  
Manabu Takahashi ◽  
Manabu Usuda ◽  
Jun-ichi Igarashi
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

scholarly journals Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics

2003 ◽  
Vol 5 (10) ◽  
pp. 1981 ◽  
Author(s):  
Greg Hura ◽  
Daniela Russo ◽  
Robert M. Glaeser ◽  
Teresa Head-Gordon ◽  
Matthias Krack ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Water Structure ◽  
Ab Initio Molecular Dynamics ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering
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