The diffraction theory of Kirchhoff is applied to the semi-infinite aperture of a black half-screen. The derivative of the spherical Green's function is taken into account without any approximation. The uniformly evaluated scattering integral is compared with the physical optics solution. It is shown that the non-omitted term causes the existence of fictitious diffracted waves.
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http://dx.doi.org/10.1364/JOSAA.27.000109 | DOI Listing |
Bioinformatics
December 2024
Institute of Computing Science, Poznan University of Technology, Poznan 60-965, Poland.
Motivation: Accurately identifying ligands plays a crucial role in the process of structure-guided drug design. Based on density maps from X-ray diffraction or cryogenic-sample electron microscopy (cryoEM), scientists verify whether small-molecule ligands bind to active sites of interest. However, the interpretation of density maps is challenging, and cognitive bias can sometimes mislead investigators into modeling fictitious compounds.
View Article and Find Full Text PDFJ Chem Phys
October 2024
Leiden Institute of Chemistry, Gorlaeus Building, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands.
We present new quantum dynamical results for the reactive scattering of hydrogen molecules from a Cu(111) surface at a surface temperature of 925 K. Reaction, scattering, and diffraction probabilities are compared for results obtained using both an effective Hartree potential (EfHP) and a sudden approximation approach, implemented through the static corrugation model (SCM), to include surface temperature effects. Toward this goal, we show how the SRP48 DFT-functional and an embedded atom potential perform when used to calculate copper lattice constants and thermal expansion coefficients based on lattice dynamics calculations within the quasi-harmonic approximation.
View Article and Find Full Text PDFbioRxiv
December 2024
Institute of Computing Science, Poznan University of Technology, Piotrowo 2, 60-965 Poznan, Poland.
Motivation: Accurately identifying ligands plays a crucial role in the process of structure-guided drug design. Based on density maps from X-ray diffraction or cryogenic-sample electron microscopy (cryoEM), scientists verify whether small-molecule ligands bind to active sites of interest. However, the interpretation of density maps is challenging, and cognitive bias can sometimes mislead investigators into modeling fictitious compounds.
View Article and Find Full Text PDFJ Phys Condens Matter
December 2023
ISIS Facility, STFC, Didcot, Oxfordshire OX11 0QX, United Kingdom.
Published magnetic data for LaCoOare successfully analyzed with coexistingand low-spin (LS) cobalt states. Energy levels of the two states are derived in analytic forms. To this end, fictitious orbital angular momentumof magnitude one defines the Γ() state.
View Article and Find Full Text PDFNat Mater
July 2021
Department of Materials Science and Engineering, Stanford University, Stanford, CA, USA.
Layered oxides widely used as lithium-ion battery electrodes are designed to be cycled under conditions that avoid phase transitions. Although the desired single-phase composition ranges are well established near equilibrium, operando diffraction studies on many-particle porous electrodes have suggested phase separation during delithiation. Notably, the separation is not always observed, and never during lithiation.
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