Advanced Modelling Lab ⌬💻

Liam goes home…

www.instagram.com/reel/DUOW4_E...

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.

Reviewers in December

¡Tierra! Sacar las cosas de contexto es una forma perfecta de lograr que no se entiendan o, peor aún, de que se subvierta su significado real. Por eso se suele descontextualizar, por supuesto; empezando por el...

OPINIÓN | ¡Tierra!, por Jesús Gómez Gutiérrez www.eldiario.es/129_c16d4f?u...

Promotional graphic with a polyhedral depiction of a packed MOF structure (CSD Entry WEMBUN) with water and ethanol solvate molecules removed.

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 A secretária de Estado Helena Canhão diz que a nova agência, que junta a investigação científica e a inovação, irá resolver os problemas de “fragmentação” de financiamento público destas duas áreas.

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 Se llamaba Instituto de Capacitación Integral en Estudios Domésticos, una escuela de criadas que el Opus Dei tuvo en Argentina entre 1973 y 2017; ya suman 43 las mujeres que han denunciado a los segui...

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...

g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103) We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the ga...

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...

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!).

Very cool art work from @glowsticks.bsky.social!

A protein alpha helix glowing in green over a black background

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. 🔬🧬🔖

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

Anomalous Emission from Single α-Helical Peptides in Solution Polypeptides lacking aromatic residues can display in the aggregated state anomalous spectroscopic properties, such as UV absorption and fluorescence emission. Despite the fundamental interest and pot...

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...

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...

Efficient Implementation of Approximate Fourth Order N-Electron Valence State Perturbation Theory In this work, the implementation of a partial fourth order N-electron-valence perturbation theory (NEVPT) is reported and numerically evaluated. The method, termed NEVPT4(SD), includes the internally ...

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!

‘Bowtie-shaped’ molecule displays spin entanglement A new solution synthesis strategy could catapult quantum applications

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

Bilayer covalent organic frameworks take a twist https://www.nature.com/articles/s41557-025-01782-3

The same people who think that English should be the official language of the United States think that an apostrophe is someone who followed Jesus.

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

Enhancing Reverse Intersystem Crossing with Extended Inverted Singlet–Triplet (X−INVEST) Systems Extended systems with an inverted singlet–triplet gap (X-INVEST) are designed by merging two INVEST cores in a Uthrene-like architecture. The energy proximity characterizing the four lowest excited s....

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

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! 📧

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Rapid Formation of Vinylene-Linked Covalent Organic Frameworks Promoted by Dipole Moment http://dx.doi.org/10.1021/acs.chemmater.4c03161

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...

Brilliant paper brilliant work, congratulations!

Funny enough, I am a crest fervent user and I had finally found the time to start using GOAT a few days ago!

GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters In this work, we propose a new Global Optimization Algorithm (GOAT) for molecules and clusters of atoms and show how it can find the global energy minima for both systems without resorting to molecul...

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

Moiré two-dimensional covalent organic framework superlattices - Nature Chemistry On-surface synthesis of two-dimensional polymers is a useful strategy for designing the lattice, orbital and spin symmetries of materials, but controlling their layer stacking remains challenging. Now...

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

Many congrats!! 😍👏🏽