This study examines various methods for modelling the electron density and, thus, the electrostatic potential of an organometallic complex for use in crystal structure refinement against 3D electron diffraction (ED) data. It focuses on modelling the scattering factors of iron(III), considering the electron density distribution specific for coordination with organic linkers. We refined the structural model of the metal–organic complex, iron(III) acetyl­acetonate (FeAcAc), using both the independent atom model (IAM) and the transferable aspherical atom model (TAAM). TAAM refinement initially employed multipolar parameters from the MATTS databank for acetyl­acetonate, while iron was modelled with a spherical and neutral approach (TAAM ligand). Later, custom-made TAAM scattering factors for Fe—O coordination were derived from DFT calculations [TAAM-ligand-Fe(III)]. Our findings show that, in this compound, the TAAM scattering factor corresponding to Fe3+ has a lower scattering amplitude than the Fe3+ charged scattering factor described by IAM. When using scattering factors corresponding to the oxidation state of iron, IAM inaccurately represents electrostatic potential maps and overestimates the scattering potential of the iron. In addition, TAAM significantly improved the fitting of the model to the data, shown by improved R1 values, goodness-of-fit (GooF) and reduced noise in the Fourier difference map (based on the residual distribution analysis). For 3D ED, R1 values improved from 19.36% (IAM) to 17.44% (TAAM-ligand) and 17.49% (TAAM-ligand-Fe3+), and for single-crystal X-ray diffraction (SCXRD) from 3.82 to 2.03% and 1.98%, respectively. For 3D ED, the most significant R1 reductions occurred in the low-resolution region (8.65–2.00 Å), dropping from 20.19% (IAM) to 14.67% and 14.89% for TAAM-ligand and TAAM-ligand-Fe(III), respectively, with less improvement in high-resolution ranges (2.00–0.85 Å). This indicates that the major enhancements are due to better scattering modelling in low-resolution zones. Furthermore, when using TAAM instead of IAM, there was a noticeable improvement in the shape of the thermal ellipsoids, which more closely resembled those of an SCXRD-refined model. This study demonstrates the applicability of more sophisticated scattering factors to improve the refinement of metal–organic complexes against 3D ED data, suggesting the need for more accurate modelling methods and highlighting the potential of TAAM in examining the charge distribution of large molecular structures using 3D ED.

3D electron diffraction (3DED) is increasingly employed to determine molec­ular and crystal structures from micro-crystals. Indomethacin is a well known, marketed, small-molecule non-steroidal anti-inflammatory drug with eight known polymorphic forms, of which four structures have been elucidated to date. Using 3DED, we determined the structure of a new ninth polymorph, σ, found within an amorphous solid dispersion, a product formulation sometimes used for active pharmaceutical ingredients with poor aqueous solubility. Subsequently, we found that σ indomethacin can be produced from direct solvent evaporation using di­chloro­methane. These results demonstrate the relevance of 3DED within drug development to directly probe product formulations.

X-ray crystallography is an established tool to probe the structure of macromolecules with atomic resolution. Compared with alternative techniques such as single-particle cryo-electron microscopy and micro-electron diffraction, X-ray crystallography is uniquely suited to room-temperature studies and for obtaining a detailed picture of macromolecules subjected to an external electric field (EEF). The impact of an EEF on proteins has been extensively explored through single-crystal X-ray crystallography, which works well with larger high-quality protein crystals. This article introduces a novel design for a 3D-printed in situ crystallization plate that serves a dual purpose: fostering crystal growth and allowing the concurrent examination of the effects of an EEF on crystals of varying sizes. The plate's compatibility with established X-ray crystallography techniques is evaluated.

Coherent diffractive imaging with X-ray free-electron lasers could enable structural studies of macromolecules at room temperature. This type of experiment could provide a means to study structural dynamics on the femtosecond timescale. However, the diffraction from a single protein is weak compared with the incoherent scattering from background sources, which negatively affects the reconstruction analysis. This work evaluates the effects of the presence of background on the analysis pipeline. Background measurements from the European X-ray Free-Electron Laser were combined with simulated diffraction patterns and treated by a standard reconstruction procedure, including orientation recovery with the expand, maximize and compress algorithm and 3D phase retrieval. Background scattering did have an adverse effect on the estimated resolution of the reconstructed density maps. Still, the reconstructions generally worked when the signal-to-background ratio was 0.6 or better, in the momentum transfer shell of the highest reconstructed resolution. The results also suggest that the signal-to-background requirement increases at higher resolution. This study gives an indication of what is possible at current setups at X-ray free-electron lasers with regards to expected background strength and establishes a target for experimental optimization of the background.

The increasing structural complexity and downscaling of modern nanodevices require continuous development of structural characterization techniques that support R&D and manufacturing processes. This work explores the capability of laboratory characterization of periodic planar nanostructures using 3D X-ray standing waves as a promising method for reconstructing atomic profiles of planar nanostructures. The non-destructive nature of this metrology technique makes it highly versatile and particularly suitable for studying various types of samples. Moreover, it eliminates the need for additional sample preparation before use and can achieve sub-nanometre reconstruction resolution using widely available laboratory setups, as demonstrated on a diffractometer equipped with a microfocus X-ray tube with a copper anode.

Here, a morphologically based approach is used for the in situ characterization of 3D growth rates of facetted crystals from the solution phase. Crystal images of single crystals of the β-form of l-glutamic acid are captured in situ during their growth at a relative supersaturation of 1.05 using transmission optical microscopy. The crystal growth rates estimated for both the {101} capping and {021} prismatic faces through image processing are consistent with those determined using reflection light mode [Jiang, Ma, Hazlehurst, Ilett, Jackson, Hogg & Roberts (2024). Cryst. Growth Des. 24, 3277–3288]. The growth rate in the {010} face is, for the first time, estimated from the shadow widths of the {021} prismatic faces and found to be typically about half that of the {021} prismatic faces. Analysis of the 3D shape during growth reveals that the initial needle-like crystal morphology develops during the growth process to become more tabular, associated with the Zingg factor evolving from 2.9 to 1.7 (>1). The change in relative solution supersaturation during the growth process is estimated from calculations of the crystal volume, offering an alternative approach to determine this dynamically from visual observations.

From wooden boxes and nets to 3D printers and gene editing, USGS scientists use tools old and new to tackle the tricky problems of bat science

Today, I am inviting Temo, who is from the academic discipline marketing team, and he looks after the physics discipline. He will share his Pick from the field of optics.This week's Pick is MCmatlab... read more >>

Breezm is Korea's first 3D custom eyewear company that was founded in May of 2017 when experts in eyewear production and distribution met with experts in 3D printing and IT software.

Canadian Classroom and Inventive Classroom Partner with Creality to Introduce Four New 3D Printing Products to the North American Market

First 3D SRAM Debut

Damage Control now Manufactures 3D Printed Mouth Guards.

Phillip Ha is an expert in 3D technology and the founder of Robot Wonderland

Launches on the global crowdfunding platform Kickstarter.

New 400+ page report with state of the market in 2020, 2021 and 10-year forecast offers exclusive insights into the core polymer AM market

A Cone Beam Computer Tomography (CBCT) is a 3D X-ray technology that allows the implant surgeon visualize a patient's jaw bone three dimensionally in order to accurately measure the width and length of the implants and replace the missing teeth.

The funding will enable Chromatic to build production capabilities, advance customers through their approval processes and grow revenue.

NANOFAENTECH's products have different features from the existing 2D cell culture methods and other 3D cell culture methods.

As a variable light object, lixl creates an impressive highlight for the home with three-dimensional light. 200 pre-orders from the current crowdfunding campaign will enable production in the factory in Germany.

Introducing 3DPrinterOS' TinkerCAD integration to help students submit all their print jobs directly through the browser.

3D DRAM Plus

Non-Volatile 3D DRAM

Full CMOS Monolithic 3D IC

SEO by the Hour and 3D Workshoppe join forces to transform real estate marketing, offering advanced 3D and AR solutions to enhance property listings, boost user engagement, and drive sales in a competitive market.

Celsys today releases Clip Studio Paint Ver. 2.0, the first major update for the illustration, comic, webtoon, and animation app for all major platforms.

Explore the rich legacy of China's Three Kingdoms through a stunning 2-in-1 chess set merging Xiangqi and traditional chess. Immerse yourself in history and strategy with intricately designed, 3D characters.

- Solve the technical problem of unstable expression of 3D modeling with machine learning - Developed own solutions and started supplying them to national institutions and private energy companies

NdotLight is a startup that conducts SaaS business that provides 3D design software and a self-developed 3D modeling engine in the form of a software development kit (SDK).

Acclaimed artist Jeff Robb has created a revolutionary three-dimensional portrait of the iconic hip-hop legend, Dr. Dre.

The Formlabs User Summit, the company's annual 3D printing user conference, starts tomorrow at 9am ET. The company's SLS and SLA printers will be on-show, along with industry folks discussing the impact of 3D printing across a variety of industries.

The event will feature a keynote presentation with Formlabs CEO Maxim Lobovsky and aerospace engineer and renowned YouTube influencer Tom Stanton. Other key speakers will include:

- Nihat Isitman, Senior Materials Engineer at Apple

- Matthais Shulz, Technologist for AM Polymer Series Manufacturing at Brose

- Patrick Marr, Senior Director of Prototype Development at Hasbro

The free event will be livestreamed on YouTube. You can register to watch it here.

Patrick Razo, also known as Nino, is a Los Angeles-based concept designer and visual development artist. His diverse career spans entertainment design, fashion, and motorcycle design. Before transitioning to entertainment design, Razo spent over 15 years in the fashion industry, where he honed his skills in brand building and product design. More: Artstation, Instagram In […]

Li Jiayue, an exceptionally talented artist from China’s Sichuan province, specializes in intricate three-dimensional optical illusions that seem to disappear into their surroundings, captivating viewers with his ability to transform ordinary objects like lampposts, tree trunks, and even large buildings into extensions of their backgrounds. Although he initially pursued a major in electrical automation, his […]

Daniel Gulliver, known professionally as Gully, is a distinguished tattoo artist from London, UK, celebrated for his innovative “debossed” tattoo technique. This method creates the illusion of designs carved into the skin, offering a three-dimensional effect that captivates viewers. Gully’s repertoire extends beyond debossed tattoos; he also excels in ultra-realistic portraits and optical illusions, showcasing […]

In the last few years, the design of the UIs has shifted from flat 2D surfaces into the actual 3D environment and possibly progressing towards the creation of space interfaces. Such change is not only attributable to the evolution of motion design software but also to the changing ways of perceiving digital realities. Therefore, it...

The post From Screens to Space: The Future of 3D and Spatial UI Design appeared first on noupe.

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In the realm of web design, the pure 3D Card Hover CSS Effect stands as a testament to the power of CSS3 and its ability to transform user experiences. This ...

Drug discovery and stem-cell-based therapies remain pivotal areas of scientific research, with a growing focus on three-dimensional (3D) cell cultures. How

Drug discovery and stem-cell-based therapies remain pivotal areas of scientific research, with a growing focus on three-dimensional (3D) cell cultures. How

Drug discovery and stem-cell-based therapies remain pivotal areas of scientific research, with a growing focus on three-dimensional (3D) cell cultures. How

If you would like to view a 3D panoramic view of the lecture theatre to be used at the event see the conference venue's "Virtual Tours page". [2005-06-07]

Intracellular proteomics and extracellular vesiculomics as a metric of disease recapitulation in 3D-bioprinted aortic valve arrays  Science

Repurposed 3D Printer Allows Economical and Programmable Fraction Collection for Proteomics of Nanogram Scale Samples  ACS Publications

Desktop 3D printers generate ultrafine particles (UFPs) while in operation. UFPs may pose a health concern since they are the size of nanoparticles and may be inhaled and penetrate deep into the human pulmonary system.

The integration of 3D scanning and additive manufacturing has opened new possibilities in metrology. Analyzing the technical intricacies of 3D laser scanning hardware and software reveals their pivotal role in shaping engineering's future.

The latest generation of scanCONTROL 30xx laser scanners is extremely powerful, precise and individually adaptable.  

The concern was so much of a significance that a PWR plant in Kansas wanted to assess the issue with the measurement of several of its pipe runs.

Company uses high-definition tools to design replacement piping in power plant.

The NimbleTrack wireless 3D scanning system is highly compact and agile, which is designed to redefine the precise 3D measurements of small-to-medium-sized parts.

Optical Gaging Products (OGP®) announced the next evolution of SmartScope® 3D Multisensor Metrology systems: SmartScope M-Series.