Paul Benjamin Klar
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View article: 3D atomic structure determination with ultrashort-pulse MeV electron diffraction
3D atomic structure determination with ultrashort-pulse MeV electron diffraction Open
Understanding structure at the atomic scale is fundamental for the development of materials with improved properties. Compared to other probes providing atomic resolution, electrons offer the strongest interaction in combination with minim…
View article: Cryo-tomography and 3D Electron Diffraction Reveal the Polar Habit and Chiral Structure of the Malaria Pigment Crystal Hemozoin
Cryo-tomography and 3D Electron Diffraction Reveal the Polar Habit and Chiral Structure of the Malaria Pigment Crystal Hemozoin Open
Detoxification of heme in Plasmodium depends on its crystallization into hemozoin. This pathway is a major target of antimalarial drugs. The crystalline structure of hemozoin was established by X-ray powder diffraction using a synthetic an…
View article: Quantitative three-dimensional local order analysis of nanomaterials through electron diffraction
Quantitative three-dimensional local order analysis of nanomaterials through electron diffraction Open
Diffraction data for Yttrium Stabilized Zirconia Zr0.82Y0.18O1.91 Electron diffraction data: FEI Tecnai G2 microscope 200 keV electrons Cheetah detector (ASI, 512 x 512 pixel) Condenser Aperature 10 micrometer, spot size 9 Exposure 1.512 s…
View article: Quantitative three-dimensional local order analysis of nanomaterials through electron diffraction
Quantitative three-dimensional local order analysis of nanomaterials through electron diffraction Open
Diffraction data for Yttrium Stabilized Zirconia Zr0.82Y0.18O1.91 Electron diffraction data: FEI Tecnai G2 microscope 200 keV electrons Cheetah detector (ASI, 512 x 512 pixel) Condenser Aperature 10 micrometer, spot size 9 Exposure 1.512 s…
View article: Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data
Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data Open
Estimating the error in the merged reflection intensities requires a full understanding of all the possible sources of error arising from the measurements. Most diffraction-spot integration methods focus mainly on errors arising from count…
View article: CCDC 2238735: Experimental Crystal Structure Determination
CCDC 2238735: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Quantitative three-dimensional local order analysis of nanomaterials through electron diffraction
Quantitative three-dimensional local order analysis of nanomaterials through electron diffraction Open
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material propert…
View article: Accurate structure models and absolute configuration determination using dynamical effects in continuous-rotation 3D electron diffraction data
Accurate structure models and absolute configuration determination using dynamical effects in continuous-rotation 3D electron diffraction data Open
Continuous-rotation 3D electron diffraction methods are increasingly popular for the structure analysis of very small organic molecular crystals and crystalline inorganic materials. Dynamical diffraction effects cause non-linear deviations…
View article: Polar Crystal Habit and 3D Electron Diffraction Reveal the Malaria Pigment Hemozoin as a Selective Mixture of Centrosymmetric and Chiral Stereoisomers
Polar Crystal Habit and 3D Electron Diffraction Reveal the Malaria Pigment Hemozoin as a Selective Mixture of Centrosymmetric and Chiral Stereoisomers Open
Detoxification of heme in Plasmodium depends on its crystallization into hemozoin. This pathway is a major target of antimalarial drugs. X-ray powder diffraction has established that the unit cell contains a cyclic hematin dimer, yet the p…
View article: Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data
Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data Open
Dynamical diffraction effects are usually considered a nuisance for structure analysis from continuous-rotation 3D electron diffraction (3D ED) data like cRED and MicroED. Here we demonstrate that by accounting for these effects during the…
View article: 3D ED data of quartz, natrolite, CAP, abiraterone acetate, STW_HPM-1
3D ED data of quartz, natrolite, CAP, abiraterone acetate, STW_HPM-1 Open
3D ED data of quartz, natrolite, cobalt aluminophosphate (CAP), and abiraterone acetate were measured with an FEI Tecnai G2 20 transmission electron microscope equipped with an Olympus SIS Veleta camera (CCD, 2048 x 2048 px) and a NanoMEGA…
View article: "Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data". Raw data and JANA refinement files.
"Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data". Raw data and JANA refinement files. Open
Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data 3D ED data sets of 5 compounds and JANA refinement files of 12 compounds Relevant tools: PETS2: data reduction and analysis of electr…
View article: "Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data". Raw data and JANA refinement files.
"Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data". Raw data and JANA refinement files. Open
Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data 3D ED data sets of 5 compounds and JANA refinement files of 12 compounds Relevant tools: PETS2: data reduction and analysis of electr…
View article: 3D ED data of quartz, natrolite, CAP, abiraterone acetate, STW_HPM-1
3D ED data of quartz, natrolite, CAP, abiraterone acetate, STW_HPM-1 Open
3D ED data of quartz, natrolite, cobalt aluminophosphate (CAP), and abiraterone acetate were measured with an FEI Tecnai G2 20 transmission electron microscope equipped with an Olympus SIS Veleta camera (CCD, 2048 x 2048 px). One crystal o…
View article: Absolute configuration directly determined from 3D electron diffraction data
Absolute configuration directly determined from 3D electron diffraction data Open
Multiple scattering in 3D electron diffraction (3D ED) experiments is responsible for deviations of diffracted intensities from intensities expected from kinematical diffraction theory [1].Though this is usually considered a disturbing fac…
View article: Graphical Abstract: Angew. Chem. Int. Ed. 52/2020
Graphical Abstract: Angew. Chem. Int. Ed. 52/2020 Open
Homogeneous CatalysisThefirst palladium-catalyzeds ite-selective a-a nd garylation of a,b-unsaturated ketones with (hetero)aryl halides is described by O. Y.
View article: Synthesis of Discrete CHA Zeolite Nanocrystals without Organic Templates for Selective CO<sub>2</sub> Capture
Synthesis of Discrete CHA Zeolite Nanocrystals without Organic Templates for Selective CO<sub>2</sub> Capture Open
Small‐pore zeolites such as chabazite (CHA) are excellent candidates for the selective separation of CO 2 ; however, the current synthesis involves several steps and the use of organic structure‐directing agent (OSDA), increasing their cos…
View article: Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite
Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite Open
The benefit of computational methods applying density functional theory for the description and understanding of modulated crystal structures is investigated. A method is presented which allows one to establish, improve and test superspace…
View article: The Aperiodic Nature of Mullite (Supplementary files)
The Aperiodic Nature of Mullite (Supplementary files) Open
Compressed ZIP file. 18.7 MB
\nThere are 3 subfolders.
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\n1. DFT_vasp
\nContains INCAR, KPOINTS, CONTCAR, OSZICAR files of many calculations based on PBE and PBEsol-D. CONTCAR files contain the coordinates of the optimised structures and…
View article: Al/Si ordering in mullite
Al/Si ordering in mullite Open
hosting monopolar excitations.
View article: Exploiting superspace to clarify vacancy and Al/Si ordering in mullite
Exploiting superspace to clarify vacancy and Al/Si ordering in mullite Open
Synchrotron single-crystal X-ray diffraction has revealed diffuse scattering alongside sharp satellite reflections for different samples of mullite (Al 4+2 x Si 2−2 x O 10− x ). Structural models have been developed in (3+1)-dimensional su…