Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model

2001 ◽  
Vol 22 (13) ◽  
pp. 1315-1320 ◽  
Author(s):  
Noboru Watanabe ◽  
Yohei Kamata ◽  
Kota Yamauchi ◽  
Yasuo Udagawa
Keyword(s):  
Coupled Cluster ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

scholarly journals Resonant Inelastic X-Ray Scattering and Non Resonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

2018 ◽  
Author(s):  
Rasmus Faber ◽  
Sonia Coriani
Keyword(s):  
Gas Phase ◽  
Emission Spectra ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Response Theory ◽  
Simple Scheme ◽  
X Ray ◽  
X Ray Scattering ◽  
Scattering Spectra ◽  
Ray Scattering

A coupled cluster protocol rooted in damped response theory is presented for computing Resonant Inelastic X-Ray Scattering spectra of molecules in gas-phase. Working equations are reported for both linear (i.e., equation-of-motion) and non-linear<br>parametrizations of the coupled-cluster wavefunction response. A simple scheme to<br>compute non-resonant X-ray emission spectra is also proposed. Illustrative results are<br>presented for water.

scholarly journals How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation

2020 ◽  
Vol 22 (5) ◽  
pp. 2629-2641 ◽  
Author(s):  
Kaushik D. Nanda ◽  
Marta L. Vidal ◽  
Rasmus Faber ◽  
Sonia Coriani ◽  
Anna I. Krylov
Keyword(s):  
Cross Sections ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Response Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Novel Approach ◽  
Ray Scattering

We present a novel approach with robust convergence of the response equations for computing resonant inelastic X-ray scattering (RIXS) cross sections within the equation-of-motion coupled-cluster (EOM-CC) framework.

scholarly journals Resonant Inelastic X-Ray Scattering and Non Resonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

2018 ◽  
Author(s):  
Rasmus Faber ◽  
Sonia Coriani
Keyword(s):  
Gas Phase ◽  
Emission Spectra ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Response Theory ◽  
Simple Scheme ◽  
X Ray ◽  
X Ray Scattering ◽  
Scattering Spectra ◽  
Ray Scattering

A coupled cluster protocol rooted in damped response theory is presented for computing Resonant Inelastic X-Ray Scattering spectra of molecules in gas-phase. Working equations are reported for both linear (i.e., equation-of-motion) and non-linear<br>parametrizations of the coupled-cluster wavefunction response. A simple scheme to<br>compute non-resonant X-ray emission spectra is also proposed. Illustrative results are<br>presented for water.

Microtubule nucleation sequence studied by time-resolved x-ray scattering and electron microscopy

1983 ◽  
Vol 41 ◽  
pp. 766-767
Author(s):  
Eva-Maria Mandelkow ◽  
Eckhard Mandelkow ◽  
Joan Bordas
Keyword(s):  
Electron Microscopy ◽  
Dynamic Equilibrium ◽  
Time Resolved ◽  
X Ray ◽  
Additional Information ◽  
X Ray Scattering ◽  
Low Concentrations ◽  
Microtubule Growth ◽  
Ray Patterns ◽  
Ray Scattering

When a solution of microtubule protein is changed from non-polymerising to polymerising conditions (e.g. by temperature jump or mixing with GTP) there is a series of structural transitions preceding microtubule growth. These have been detected by time-resolved X-ray scattering using synchrotron radiation, and they may be classified into pre-nucleation and nucleation events. X-ray patterns are good indicators for the average behavior of the particles in solution, but they are difficult to interpret unless additional information on their structure is available. We therefore studied the assembly process by electron microscopy under conditions approaching those of the X-ray experiment. There are two difficulties in the EM approach: One is that the particles important for assembly are usually small and not very regular and therefore tend to be overlooked. Secondly EM specimens require low concentrations which favor disassembly of the particles one wants to observe since there is a dynamic equilibrium between polymers and subunits.

Time-Resolved Cryo-Electron Microscopy of Oscillating Microtubules

1990 ◽  
Vol 48 (1) ◽  
pp. 502-503
Author(s):  
Eva-Maria Mandelkow ◽  
Ron Milligan
Keyword(s):  
Electron Microscopy ◽  
Dynamic Instability ◽  
Entire Solution ◽  
Reaction Scheme ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Scattering ◽  
A Chain ◽  
Ray Scattering

Microtubules form part of the cytoskeleton of eukaryotic cells. They are hollow libers of about 25 nm diameter made up of 13 protofilaments, each of which consists of a chain of heterodimers of α-and β-tubulin. Microtubules can be assembled in vitro at 37°C in the presence of GTP which is hydrolyzed during the reaction, and they are disassembled at 4°C. In contrast to most other polymers microtubules show the behavior of “dynamic instability”, i.e. they can switch between phases of growth and phases of shrinkage, even at an overall steady state [1]. In certain conditions an entire solution can be synchronized, leading to autonomous oscillations in the degree of assembly which can be observed by X-ray scattering (Fig. 1), light scattering, or electron microscopy [2-5]. In addition such solutions are capable of generating spontaneous spatial patterns [6].In an earlier study we have analyzed the structure of microtubules and their cold-induced disassembly by cryo-EM [7]. One result was that disassembly takes place by loss of protofilament fragments (tubulin oligomers) which fray apart at the microtubule ends. We also looked at microtubule oscillations by time-resolved X-ray scattering and proposed a reaction scheme [4] which involves a cyclic interconversion of tubulin, microtubules, and oligomers (Fig. 2). The present study was undertaken to answer two questions: (a) What is the nature of the oscillations as seen by time-resolved cryo-EM? (b) Do microtubules disassemble by fraying protofilament fragments during oscillations at 37°C?

X-ray scattering by 1D molecular Guinier-Preston zones in ordered smectic phases

1992 ◽  
Vol 2 (6) ◽  
pp. 899-913 ◽  
Author(s):  
Patrick Davidson ◽  
Elisabeth Dubois-Violette ◽  
Anne-Marie Levelut ◽  
Brigitte Pansu
Keyword(s):  
X Ray ◽  
X Ray Scattering ◽  
Smectic Phases ◽  
Ray Scattering

An X-ray Scattering Study of Laterally Modulated Structures: Investigation of Coherence and Resolution Effects with a Grating

1996 ◽  
Vol 6 (8) ◽  
pp. 1085-1094 ◽  
Author(s):  
A. Gibaud ◽  
J. Wang ◽  
M. Tolan ◽  
G. Vignaud ◽  
S. K. Sinha
Keyword(s):  
X Ray ◽  
X Ray Scattering ◽  
Modulated Structures ◽  
Scattering Study ◽  
Ray Scattering

Pixel detectors: New detectors for X-ray scattering

2002 ◽  
Vol 12 (6) ◽  
pp. 385-390 ◽  
Author(s):  
J.-F. Bérar ◽  
L. Blanquart ◽  
N. Boudet ◽  
P. Breugnon ◽  
B. Caillot ◽  
...  
Keyword(s):  
X Ray ◽  
X Ray Scattering ◽  
Pixel Detectors ◽  
Ray Scattering
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