Advanced Modelling Lab ⌬💻
💻 Simulations of properties for most materials and molecules:
💡If you can make them, we can probably simulate them!
- Reposted by Advanced Modelling Lab ⌬💻Liam goes home… www.instagram.com/reel/DUOW4_E...
- Reposted by Advanced Modelling Lab ⌬💻Yesterday, five-year-old Liam and his dad Adrian were released from Dilley detention center. I picked them up last night and escorted them back to Minnesota this morning. Liam is now home. With his hat and his backpack.
- Reposted by Advanced Modelling Lab ⌬💻Reviewers in December
- OPINIÓN | ¡Tierra!, por Jesús Gómez Gutiérrez www.eldiario.es/129_c16d4f?u...
- Reposted by Advanced Modelling Lab ⌬💻Congratulations to Susumu Kitagawa, Richard Robson and Omar M. Yaghi for being awarded the Nobel Prize in Chemistry 2025 "for the development of metal-organic frameworks." 🎉 Interested in #MOFs? Don't miss this panel webinar next month 👇 Learn more🔗 ccdc-info.com/42wcSEc #ChemSky #ChemNobel
- A nova agência para a ciência e inovação terá dupla tutela ministerial www.publico.pt/2025/08/02/c...
- Más de 40 años explotando a niñas en nombre de Dios: el silencio y secretismo de la escuela de sirvientas del Opus Dei www.eldiario.es/1_9d9fb5?utm...
- Reposted by Advanced Modelling Lab ⌬💻After almost 3 years of development with @grimmelab.bsky.social, a first preliminary version of our next-generation general extended Tight-Binding (g-xTB) is now on ChemRxiv! Catch the details at #WATOC: my talk (Thu Session B1) and Stefan’s talk (Thu Session A2). #compchem doi.org/10.26434/che...
- Reposted by Advanced Modelling Lab ⌬💻g-xTB is built to replace GFN2-xTB in all applications. It cuts MAEs by half, improves SCF convergence, and even beats B3LYP-D4 for reaction barriers — all with just 30–50% more computational cost than GFN2-xTB.
- One of our most interesting works to date (in an area filled with unaswered questions!).
- In case you missed it, check out this paper from @glowsticks.bsky.social and colleagues. It's one of our most-read papers in the last thirty days, and a great story on a surprising phenomenon (that you may have seen yourself in the lab)! 🌟💡
- Very cool art work from @glowsticks.bsky.social!
- We also had a great cover proposal for the journal but, sadly, they went with a different one, so I get to share our vision with you. #sciart #scicomm #science #chemistry #outreach
- Reposted by Advanced Modelling Lab ⌬💻We’ve recently shown that proteins with no aromatic residues can be fluorescent 💡 Join us to explore this paradigm-shifting phenomenon—Non-Aromatic Fluorescence (NAF)—and help build the next generation of optical imaging tools. 🔬🧬🔖
- Reposted by Advanced Modelling Lab ⌬💻We’re looking for candidates to join our lab at @ciqus.bsky.social for a Marie Skłodowska-Curie Postdoctoral Fellowship! bit.ly/4k3uBJn 🧑🏻🔬👩🏻 If you’re into molecular photophysics,💡 peptide engineering, and rethinking the nature of fluorescence—read on. #MSCA2025 #ChemSky
- Reposted by Advanced Modelling Lab ⌬💻We've just made public in ChemRxiv our study of non-aromatic fluorescent (NAF) peptides. NAF is super weird and refers to the emission from systems without conjugated or aromatic groups. In short, fluorescence emission from molecules with NO FLUOROPHORES! #ChemSky chemrxiv.org/engage/chemr...
- Reposted by Advanced Modelling Lab ⌬💻Happy Easter! Before digging into your chocolate today, check out this *sweet* graphic by @compoundchem.com on the 6 polymorphs of chocolate! Learn more at: compoundchem.com/2014/04/19/t...
- Reposted by Advanced Modelling Lab ⌬💻The ORCA team is incredibly excited that this paper is now published - approximate fourth order N-electron valence perturbation theory - It comes close to MRCCSD accuracy while it's cost is as low as one iteration of internally contracted MRCI. Exciting prospects!
- Reposted by Advanced Modelling Lab ⌬💻[Not loaded yet]
- Reposted by Advanced Modelling Lab ⌬💻The first solution synthesis of the elusive ‘Clar’s goblet’ structure – first proposed over 50 years ago – has provided the perfect platform to prove spin entanglement between non-bonded electrons. #ChemSky
- Reposted by Advanced Modelling Lab ⌬💻Bilayer covalent organic frameworks take a twist nature.com/articles/s41557-025…
- Reposted by Advanced Modelling Lab ⌬💻
- Reposted by Advanced Modelling Lab ⌬💻Out in @angewandtechemie.bsky.social! Introducing Joa-COF-1: a wavy mesoporous 2D COF with a 6-nm hexagonal pore lattice! Sonication unlocks its tubular nature! Details here: onlinelibrary.wiley.com/doi/10.1002/... @polymat.bsky.social @manuelmellelab.bsky.social
- Reposted by Advanced Modelling Lab ⌬💻1+1=2? Not always! Topology matters to boost the Reverse Intersystem Crossing in extended #INVEST compounds. Thanks to Gaetano Ricci, Yoann Olivier, and Alessandro Landi for this nice work published in Advanced Optical Materials #theochem #compchem #OLEDs #theochemsky #compchemsky #chemsky
- Reposted by Advanced Modelling Lab ⌬💻A unique opportunity to collaborate with our group, the Grimme lab, and Prof. Frank Neese’s department at MPI-KOFO! Join us in integrating our latest semiempirical method, g-xTB, into ORCA – unlocking access to even more molecular properties. 📈 Interested? Apply now! 📧 Please reshare this post 🚀
- Reposted by Advanced Modelling Lab ⌬💻Rapid Formation of Vinylene-Linked Covalent Organic Frameworks Promoted by Dipole Moment dx.doi.org/10.1021/acs.chemmat…
- Reposted by Advanced Modelling Lab ⌬💻Out in @naturechemistry.bsky.social! Moiré 2D COF superlattices—synthesized straight from the monomers! 🤔2D polymer bilayers or bilayer 2D COFs? 🚀 Exciting collaborative work with @ZGaolei @yihanzhu @manuelmellelab.bsky.social @DeFeyterGroup and LohKP! 🔗 Read more: nature.com/articles/s41...
- Reposted by Advanced Modelling Lab ⌬💻The paper on ORCA 6’s Global Optimization Algorithm GOAT is finally published at Angewandte Chemie! Feel free to try Bernardo's (@bernadsz.bsky.social) algorithm to generate conformer ensembles and much more. doi.org/10.1002/anie... Tutorial on GOAT: www.faccts.de/docs/orca/6.... #ORCAqc #ChemSky
- Reposted by Advanced Modelling Lab ⌬💻Moiré two-dimensional covalent organic framework superlattices, from Kian Ping Loh, Steven De Feyter, Yihan Zhu, Gaolei Zhan, and their team: www.nature.com/articles/s41... #chemsky
- Reposted by Advanced Modelling Lab ⌬💻Many congrats!! 😍👏🏽
- Reposted by Advanced Modelling Lab ⌬💻Portuguese editorial cartoonist Zez Vaz reaches back to Tiananmen Square to call on American defiance.
- Reposted by Advanced Modelling Lab ⌬💻A nice surprise in the mail today. #FD_data #FaradayDiscussions #chemsky ##compchem @roysocchem.bsky.social
- Reposted by Advanced Modelling Lab ⌬💻Thursday 6th Feb at 12h, Faculty of Science, Seminar Room Module 5. Carlos Sabater Universidad de Alicante will talk about Three-Atom-Thick Structures. See you there! www.ifimac.uam.es/ifimac-semin...
- Reposted by Advanced Modelling Lab ⌬💻On the migration of the scientific community to Bluesky: www.nature.com/articles/d41... 🧪
- Reposted by Advanced Modelling Lab ⌬💻We're starting off 2025 with a new release - 1.100 Highlights include new blur and fog rendering, faster orbital surfaces, return of the MO table, translucent balls-and-sticks, conformer properties, an improved molecular properties window, and more... discuss.avogadro.cc/t/avogadro-1...
- Reposted by Advanced Modelling Lab ⌬💻🚀 We are excited to share our latest preprint on ChemRxiv that describes a simple approach using SPOT libraries to quickly identify metallopeptides for intracellular catalysis. #ChemSky chemrxiv.org/engage/chemr...
- Reposted by Advanced Modelling Lab ⌬💻A linguistics professor was lecturing his class. "In English, a double negative is a positive. In some languages, like Russian, a double negative is still a negative. But, there is no language wherein a double positive can be a negative." A voice from the back of the room piped up, "Yeah, right."
- Reposted by Advanced Modelling Lab ⌬💻Many thanks! to @bravo-abad.bsky.social and @chemortuno.bsky.social for representing the #theochem and #compchem fields in next edition of the yearly scientific days of the Materials Science Unit of the University of #Alicante iuma.ua.es/es/documento...
- Reposted by Advanced Modelling Lab ⌬💻Thrilled to discuss AI for materials next week at the XXI Scientific Meeting of IUMA (University Materials Institute of Alicante). I'll explore how AI transforms materials science, from accelerating discovery to predicting new compounds.📍Jan 23-24, Edificio Nuevos Institutos, Universidad de Alicante
- Perpendicular interlaced 2D COFs due to the presence of large functional groups. Our models, once more, are in the structure of very cool COF made by @kokelab.bsky.social!
- Out in @J_A_C_S @pubs.acs.org! Using overcrowded polycyclic aromatic hydrocarbons as monomers leads to the formation of mechanically interlocked 🔗 2D #COFs! Discover more 👉https://pubs.acs.org/doi/10.1021/jacs.4c14453👈 @polymat.bsky.social @manuelmellelab.bsky.social @brentnannenga.bsky.social
- Reposted by Advanced Modelling Lab ⌬💻
- "Whole lotta Rosie!"
- Reposted by Advanced Modelling Lab ⌬💻Did you use the Internet Archive this year to research, read, explore web archives with the Wayback Machine, or discover something new? Your support makes it possible! 👉 Like & share to spread the word. 💙 Consider donating to keep Internet Archive growing: archive.org/donate/?orig...
- Reposted by Advanced Modelling Lab ⌬💻Love it when bookshops or libraries arrange their books appropriately...
- Reposted by Advanced Modelling Lab ⌬💻El Foro de Publicaciones de Finlandia #JUFO acaba de anunciar que desde de enero rebaja su calificación a de 271 revistas de acceso abierto al nivel más bajo, cero (esto incluye 187 revistas de #MDPI y 82 de #Frontiers). julkaisufoorumi.fi/en/news/chan...
- Reposted by Advanced Modelling Lab ⌬💻“…Go a little bit out of your depth. And when you don’t feel that your feet are quite touching the bottom, you’re just about in the right place to do something exciting.” David Bowie
