⏳ Last call! Submit your @nanoge.org #Matsus abstract by Nov 26!

Join us at the #FunStruct symposium to explore structure-property relationships in nanomaterials through scattering, microscopy, spectroscopy, and other cutting-edge techniques!💎🔬

www.nanoge.org/MATSUSSpring...

It's a wrap for our 1st in-person meeting—a huge thank you to our hosts at @icmabcsic.bsky.social! 🎉

After inspiring presentations, discussions, and a visit to Casa Milà in Barcelona, we're more motivated than ever to continue our journey to enhance LED technologies with chirality! 🙌

Huge shoutout to my friend & first-coauthor Derek Dardzinski, who handled all the heavy computational lifting. Without his expertise and incredible skills, this work wouldn't have been possible. Thank you💙!

#perovskite #epitaxy @acs.org

To attract fellow synthetic chemists, we made Ogre simple and user-friendly. And if coding isn’t your thing, we’ve got you covered with a desktop app for Windows, Linux, and Mac—no coding required!💻

Though I mainly work with colloidal nanomaterials, especially CsPbBr₃💚, Ogre works for any polar/ionic material. Check out these predictions for oxides grown by thin-film methods!

Ogre can also help decode unknown interfaces, like the complex Bi-Pb-S / CsPbBr₃ match we unravelled here for the first time. Thanks to this tool, we could re-interpret several other epitaxial interfaces involving CsPbBr₃ perovskite.

Ok, but what can you do with Ogre? Here are a few examples. In earlier work, we found that Pb₄S₃Cl₂ & Pb₃S₂Cl₂ grew differently on CsPbCl₃ seeds despite similar chemistry. Ogre revealed it’s because one offers a stable epitaxial interface, while the other does not.

The best part? You DON’T need DFT or supercomputers. For our CsPbBr₃/Pb₄S₃Br₂ test interface, the entire workflow runs in ~2 minutes on a mid-tier laptop, yielding results that match DFT accuracy! 💻⌚️

The interface structures of the remaining candidates are optimized into plausible atomistic models. These are ranked by energy and, if data is available, can be directly compared with experiments (see the CsPbBr₃/Pb₄S₃Br₂ example interface below).

Once an epitaxial orientation is chosen, Ogre slices both materials along different atomic planes to mix & match surface terminations, exploring all possible surface matches. Our filters then screen out the implausible ones, ensuring fast computation.

First, Ogre analyzes the unit cells of the two materials to find all possible commensurate interface 2D-supercells. Small circles = small areas + blue = low strain are signatures of a promising match!

Ogre takes as input the bulk structure of two materials (e.g. CsPbBr₃ & Pb₄S₃Br₂) to:
1️⃣ Find favorable epitaxial orientations
2️⃣ Match possible surface terminations
3️⃣ Identify stable interface models
It outputs optimized and ranked interface models, compatible with VESTA!

Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites Colloidal epitaxial heterostructures are nanoparticles composed of two different materials connected at an interface, which can exhibit properties different from those of their individual components. ...

Proud to debut on Bluesky with this exciting collaboration with the Marom group at @carnegiemellon.bsky.social! Together we expanded the Ogre library into an algorithm that predicts epitaxial matches between ionic materials (e.g. CsPbBr₃ #perovskite) ON A LAPTOP! 🧵/11

pubs.acs.org/doi/10.1021/...

Multicolor 3D-Printed Molecular Orbital Models for a First-Semester Organic Chemistry Course We have developed a set of multicolor 3D-printed structural and molecular orbital models for use in a first-semester organic chemistry course. These models provide visual and tactile insights regarding aspects of organic structure, reactivity, and mechanistic “arrow pushing”. The set includes: 1. orbital models of σ and π bonding in methane and ethylene, 2. σCH–σ*CH hyperconjugation in staggered and eclipsed ethane conformations, 3. LUMO accessibility in SN2 electrophiles and HOMO–LUMO orbital interactions in SN2 transition states, 4. E2 transition state structure and orbital interactions in β-hydrogen removal and π bond formation, 5. σCH–pC hyperconjugation in the ethyl cation, 6. transition state structure and σCH–pC orbital interactions in a carbocation 1,2-hydride shift, 7. late and early, respectively, Br• and Cl• H atom radical abstraction transition state structures and SOMO orbitals, 8. bromonium ion structure and LUMO orbital, 9. protonated epoxide ion and neutral epoxide structures and LUMO orbitals, 10. transition state structure and orbital interactions in a hydroboration reaction, 11. transition state structure and orbital interactions in the lithium aluminum hydride reduction of formaldehyde, and 12. π molecular orbitals in 1,3-butadiene. The prints are made with hobby-grade 5-color 3D fused deposition modeling (FDM) printers and sized to provide compact take-home class handouts for each student or projected in-class with a document camera. Models are fabricated with orbital or electron density surface bisections and text annotations to enhance information content. Student perceptions of this set of 3D-printed molecular models are generally favorable and have improved their understanding of course materials.

Pleased to share this set of ~35 multicolor 3D-printed molecular orbital models for organic chemistry classrooms, developed with students @pomonacollege.bsky.social. Article and 3D print files (no paywall): pubs.acs.org/doi/10.1021/...
#ChemSky #CompChemSky #3DP #3Dprint #3DModels 🧪