Advanced Modelling Lab ⌬💻
@manuelmellelab.bsky.social
💻 Simulations of properties for most materials and molecules:
💡If you can make them, we can probably simulate them!
💡If you can make them, we can probably simulate them!
OPINIÓN | ¡Tierra!, por Jesús Gómez Gutiérrez www.eldiario.es/129_c16d4f?u...
¡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...
www.eldiario.es
October 12, 2025 at 3:34 PM
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
Interested in #MOFs? Don't miss this panel webinar next month 👇
Learn more🔗 ccdc-info.com/42wcSEc
#ChemSky #ChemNobel
October 9, 2025 at 10:40 AM
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
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...
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.
www.publico.pt
August 2, 2025 at 3:39 PM
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...
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...
www.eldiario.es
July 3, 2025 at 9:57 AM
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...
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: 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...
doi.org
June 24, 2025 at 7:25 AM
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...
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.
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.
June 24, 2025 at 7:31 AM
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.
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)! 🌟💡
I'm thrilled to share your you our first paper on Non-Aromatic Fluorescence (NAF) of peptides in solution, just out in @cp-cellrepphyssci.bsky.social 🧶 #ChemSky
www.cell.com/cell-reports...
www.cell.com/cell-reports...
June 24, 2025 at 12:26 PM
One of our most interesting works to date (in an area filled with unaswered questions!).
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
June 24, 2025 at 12:24 PM
Very cool art work from @glowsticks.bsky.social!
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. 🔬🧬🔖
May 6, 2025 at 9:36 AM
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
If you’re into molecular photophysics,💡 peptide engineering, and rethinking the nature of fluorescence—read on. #MSCA2025 #ChemSky
EU Funding & Tenders Portal
The Funding and Tenders Portal is the single entry point (the Single Electronic Data Interchange Area) for applicants, contractors and experts in funding programmes and procurements managed by the Eur...
bit.ly
May 6, 2025 at 9:36 AM
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
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...
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...
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...
chemrxiv.org
August 22, 2024 at 1:50 PM
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...
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...
April 20, 2025 at 1:49 PM
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!
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 ...
pubs.acs.org
April 4, 2025 at 10:38 AM
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 ⌬💻
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
‘Bowtie-shaped’ molecule displays spin entanglement
A new solution synthesis strategy could catapult quantum applications
www.chemistryworld.com
April 4, 2025 at 11:31 AM
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 https://www.nature.com/articles/s41557-025-01782-3
March 28, 2025 at 12:13 PM
Bilayer covalent organic frameworks take a twist https://www.nature.com/articles/s41557-025-01782-3
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
@polymat.bsky.social @manuelmellelab.bsky.social
March 24, 2025 at 2:38 PM
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
@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
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....
onlinelibrary.wiley.com
December 20, 2024 at 1:44 PM
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 🚀
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 🚀
The ORCA team is looking for a postdoctoral fellow or Ph.D. student to work on XTB methodology jointly with the group of Prof. Stefan Grimme (University of Bonn).
March 1, 2025 at 1:36 PM
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 🚀
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 http://dx.doi.org/10.1021/acs.chemmater.4c03161
February 19, 2025 at 2:15 PM
Rapid Formation of Vinylene-Linked Covalent Organic Frameworks Promoted by Dipole Moment http://dx.doi.org/10.1021/acs.chemmater.4c03161
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...
🔗 Read more: nature.com/articles/s41...
February 21, 2025 at 8:59 AM
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...
🔗 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
doi.org/10.1002/anie...
Tutorial on GOAT: www.faccts.de/docs/orca/6....
#ORCAqc #ChemSky
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...
doi.org
February 19, 2025 at 9:24 AM
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
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
www.nature.com/articles/s41...
#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...
www.nature.com
February 21, 2025 at 9:30 AM
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
www.nature.com/articles/s41...
#chemsky
Reposted by Advanced Modelling Lab ⌬💻
Many congrats!! 😍👏🏽
February 21, 2025 at 11:43 AM
Many congrats!! 😍👏🏽