iiinova — where your digital self keeps evolving

Milos Dubajic @mdubajic.bsky.social · 06/10/2026

In the past, I had to rely on commercial software that would navigate the beamline motors to a particular position in reciprocal space. Recently, during my visit to DESY, I tested this software, and it was spot on for finding Bragg peaks from crystals, even with the detector nearly 2 meters away.

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Milos Dubajic @mdubajic.bsky.social · 06/10/2026

Here, I am presenting the simulation of a 6-circle diffractometer, generated with the help of Opus 5.5 as the main orchestrator, alongside multiple agents that executed the code locally on my computer using the open-weight Qwen 3.8 27B model.

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Milos Dubajic @mdubajic.bsky.social · 06/10/2026

Ever wondered how X-ray diffraction works? Now you are able to visualise it in 3D in your web browser for any crystal structure of your choice. Run it: dubajicmilos.github.io/assets/diffr... The full tutorial video: www.youtube.com/watch?v=wYKH... The source code: github.com/dubajicmilos...

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Reposted by Milos Dubajic

Aron ⇋ e⁻ @aronwalsh.github.io · 22/11/2025

How could you not love #crystallography? An approximation of the incommensurate structure of Y⅓TaO₃ #ChemSky arxiv.org/pdf/2511.01241

A large crystal structure model of Y1/3TaO3 in a 12x12x2 expansion

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Milos Dubajic @mdubajic.bsky.social · 18/11/2025

How to check the epitaxial relationship of an orthorhombic film on a monoclinic substrate? In our Science paper led by Yang Lu, I helped with SC-XRD to solve this complex puzzle! 🧩 See the atomistic model of PEA₂PbBr₄/CsPbBr₃ heterostructure we extracted in the animation below! 👇

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Reposted by Milos Dubajic

Aron ⇋ e⁻ @aronwalsh.github.io · 21/07/2025

Worth checking the post today! Proud of this paper and nice to see it in physical form www.nature.com/articles/s41... #ChemSky #Perovskite

Photograph of a journal cover of Nature Nanotechnology illustrating a tilted domain in a perovskite crystal

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Reposted by Milos Dubajic

Nature Nanotechnology @natnano.nature.com · 23/06/2025

In our June 2025 issue, we cover - Next-generation perovskite photovoltaics, - DNA computing & data storage, - Majorana stability, - Superelasticity in GeSe ceramics, - Li batteries, - Pt nanocatalysts, - mRNA vaccines against malaria, & much more. www.nature.com/nnano/volume...

The cover image captures a snapshot of the cubic methylammonium lead tribromide perovskite lattice dynamics, revealing a picosecond-lived octahedral out-of-phase tilt nanodomain that has a significant influence on the material's macroscopic performance.

Dubajic, M., et al. Nat. Nanotechnol. 20, 755–763 (2025). https://doi.org/10.1038/s41565-025-01917-0

Abstract
Lead halide perovskites have emerged as promising materials for solar energy conversion and X-ray detection owing to their remarkable optoelectronic properties. However, the microscopic origins of their superior performance remain unclear. Here we show that low-symmetry dynamic nanodomains present in the high-symmetry average cubic phases, whose characteristics are dictated by the A-site cation, govern the macroscopic behaviour. We combine X-ray diffuse scattering, inelastic neutron spectroscopy, hyperspectral photoluminescence microscopy and machine-learning-assisted molecular dynamics simulations to directly correlate local nanoscale dynamics with macroscopic optoelectronic response. Our approach reveals that methylammonium-based perovskites form densely packed, anisotropic dynamic nanodomains with out-of-phase octahedral tilting, whereas formamidinium-based systems develop sparse, isotropic, spherical nanodomains with in-phase tilting, even when crystallography reveals cubic symmetry on average. We demonstrate that these sparsely distributed isotropic nanodomains present in formamidinium-based systems reduce electronic dynamic disorder, resulting in a beneficial optoelectronic response, thereby enhancing the performance of formamidinium-based lead halide perovskite devices. By elucidating the influence of the A-site cation on local dynamic nanodomains, and consequently, on the macroscopic properties, we propose leveraging this relationship to engineer the optoelectronic response of these materials, propelling further advancements in perovskite-based photovoltaics, optoelectronics, and X-ray imaging.

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Reposted by Milos Dubajic

Michael Nielsen @lasermike.bsky.social · 03/06/2025

Finally published in @natnano.nature.com, this work shows how A-site cation in perovskites influences dynamic nanodomains, fleeting pockets of tilted octahedra, lurking in the lattice. Nanoscale crystallography driving macroscopic performance! www.nature.com/articles/s41...

nature.com

Dynamic nanodomains dictate macroscopic properties in lead halide perovskites - Nature Nanotechnology

Dynamic nanodomains in lead halide perovskites, dictated by A-site cations, crucially affect the optoelectronic properties by modulating electronic disorder and consequently enabling better solar cell...

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