Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01073
Abstract: We have performed a comparison of the experimental thermal diffuse scattering (TDS) from crystalline Aspirin (form I) to that calculated from molecular dynamics (MD) simulations based on a variety of general force fields and a… read more here.
Keywords: thermal diffuse; diffuse scattering; molecular dynamics; crystalline aspirin ... See more keywords
Diffuse X-ray scattering from correlated motions in a protein crystal
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DOI: 10.1038/s41467-020-14933-6
Abstract: Protein dynamics are integral to biological function, yet few techniques are sensitive to collective atomic motions. A long-standing goal of X-ray crystallography has been to combine structural information from Bragg diffraction with dynamic information contained… read more here.
Keywords: diffuse ray; diffuse; motions protein; diffuse scattering ... See more keywords
Incommensurate instability and diffuse scattering at Brillouin zone boundary in Zr-rich lead zirconate titanate
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DOI: 10.1080/00150193.2019.1569987
Abstract: Abstract Detailed study of the X-ray diffuse scattering in the paraelectric phase of the PbZr0.985Ti0.015O3 was carried out. We concentrated on the analysis of the scattering peculiarities in the vicinities of M- and R- points… read more here.
Keywords: zone boundary; brillouin zone; diffuse scattering; scattering brillouin ... See more keywords
Dynamic Displacement Disorder of Cubic BaTiO_{3}.
Sign Up to like & getrecommendations! Published in 2018 at "Physical review letters"
DOI: 10.1103/physrevlett.120.167601
Abstract: The three-dimensional distribution of the x-ray diffuse scattering intensity of BaTiO_{3} has been recorded in a synchrotron experiment and simultaneously computed using molecular dynamics simulations of a shell model. Together, these have allowed the details… read more here.
Keywords: batio; diffuse scattering; displacement disorder; cubic batio ... See more keywords
Rigid-body motion is the main source of diffuse scattering in protein crystallography
Sign Up to like & getrecommendations! Published in 2019 at "IUCrJ"
DOI: 10.1107/s2052252519000927
Abstract: Diffuse scattering is caused by correlated motions in protein crystals and is a potential source of information on protein dynamics. Although internal motional models were able to reproduce the diffuse scattering to a limited extent… read more here.
Keywords: diffuse scattering; source; rigid body; diffuse ... See more keywords
Effect Level Based Parameterization Method for Diffuse Scattering Models at Millimeter-Wave Frequencies
Sign Up to like & getrecommendations! Published in 2019 at "IEEE Access"
DOI: 10.1109/access.2019.2927612
Abstract: This paper proposes a multi-coefficient estimation method for the dielectric parameters of rough materials and an effect level-based parameterization method for diffuse scattering models to characterize and model the diffuse scattering propagation at millimeter-wave frequencies.… read more here.
Keywords: method; model; effect level; parameterization method ... See more keywords
A Reciprocal Heuristic Model for Diffuse Scattering from Walls and Surfaces
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DOI: 10.1109/tap.2023.3278796
Abstract: Diffuse scattering of electromagnetic waves from natural and artificial surfaces has been extensively studied in various disciplines, including radio wave propagation, and several diffuse scattering models based on different approaches have been proposed over the… read more here.
Keywords: diffuse scattering; heuristic model; model; effective roughness ... See more keywords
X-ray Diffuse Scattering from Ca3NbGa3Si2O14 Single Crystal under External Electric Field Application
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DOI: 10.3390/ma15217692
Abstract: X-ray diffuse scattering from the Ca3NbGa3Si2O14 (CNGS) crystal was measured with a triple axis X-ray diffractometer under the conditions of an external electric field. It is found that the nature of the intensity distribution of… read more here.
Keywords: electric field; ray diffuse; diffuse scattering; external electric ... See more keywords