#computationalchemistry — Public Fediverse posts

🎉 I've been featured as one of 21 Early Career Investigators in the Journal of Natural Products 2026 Collection!

My work bridges quantum chemistry and pharmacognosy: asking computational questions about why natural products like hypericin behave the way they do as photosensitizers. Niche? Yes. Worth it? Absolutely.

📰 Editorial: https://doi.org/10.1021/acs.jnatprod.6c00551

#NaturalProducts #ComputationalChemistry #QuantumChemistry #Pharmacognosy #EarlyCareer #Habilitation#ACS #Hypericin #SciComm #Chemistry

Researchers have successfully synthesized and stabilized rare radical anions containing an extended four-atom nitrogen chain
#SyntheticChemistry #ComputationalChemistry #AtmosphericChemistry #sflorg
https://www.sflorg.com/2026/05/chm05212602.html

Researchers have successfully synthesized and stabilized rare radical anions containing an extended four-atom nitrogen chain
#SyntheticChemistry #ComputationalChemistry #AtmosphericChemistry #sflorg
https://www.sflorg.com/2026/05/chm05212602.html

Researchers have successfully synthesized and stabilized rare radical anions containing an extended four-atom nitrogen chain
#SyntheticChemistry #ComputationalChemistry #AtmosphericChemistry #sflorg
https://www.sflorg.com/2026/05/chm05212602.html

Researchers have successfully synthesized and stabilized rare radical anions containing an extended four-atom nitrogen chain
#SyntheticChemistry #ComputationalChemistry #AtmosphericChemistry #sflorg
https://www.sflorg.com/2026/05/chm05212602.html

Researchers have successfully synthesized and stabilized rare radical anions containing an extended four-atom nitrogen chain
#SyntheticChemistry #ComputationalChemistry #AtmosphericChemistry #sflorg
https://www.sflorg.com/2026/05/chm05212602.html

My proposal presentation went fine. I would never not be anxious though...it is my curse. Time to get to work. #Masters #ComputationalChemistry #kmc #physicalchemistry

I've got a Masters proposal presentation tomorrow. Why am I so anxious all the time? I chose this topic, I know it enough to propose it and I love it. Why can't I just chill? :blobcatscared: #physicalchemistry #molecularmodeling #kmc #ComputationalChemistry

🇮🇹 Just back from an intensive Erasmus+ Staff Mobility at the Università della Calabria in Cosenza, Italy.

Incredible opportunity to reunite with Prof. Nino Russo – nearly 5 years after my PhD student visit in 2021!

The results? We’ve already outlined four new joint research papers that will launch soon. Major step forward in our Polish-Italian scientific collaboration. 🚀

#ErasmusPlus #StaffMobility #UniCal #ComputationalChemistry #DFT #PDT #WroclawMedicalUniversity

The video 🎥 of the #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸, is NOW available 🔓 in the video portal @TIB_AVPortal of the @tibhannover.
🔗 https://av.tib.eu/media/72485
#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

The video 🎥 of the #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸, is NOW available 🔓 in the video portal @TIB_AVPortal of the @tibhannover.
🔗 https://av.tib.eu/media/72485
#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

The video 🎥 of the #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸, is NOW available 🔓 in the video portal @TIB_AVPortal of the @tibhannover.
🔗 https://av.tib.eu/media/72485
#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

The video 🎥 of the #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸, is NOW available 🔓 in the video portal @TIB_AVPortal of the @tibhannover.
🔗 https://av.tib.eu/media/72485
#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

The video 🎥 of the #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸, is NOW available 🔓 in the video portal @TIB_AVPortal of the @tibhannover.
🔗 https://av.tib.eu/media/72485
#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

New paper in JCIM:
GPU-accelerated ab initio ESP calculations in QUICK + a reweighted RESP (rwRESP) scheme for robust, grid density–independent charge fitting.

Dense molecular grids eliminate orientation dependence in ESP charge derivation. rwRESP removes grid sensitivity and is now integrated into AmberTools.

Open-source and reproducible.

Paper: https://doi.org/10.1021/acs.jcim.5c03200
QUICK: https://github.com/merzlab/QUICK

#ComputationalChemistry #GPU #OpenSource #MolecularModeling

New paper in JCIM:
GPU-accelerated ab initio ESP calculations in QUICK + a reweighted RESP (rwRESP) scheme for robust, grid density–independent charge fitting.

Dense molecular grids eliminate orientation dependence in ESP charge derivation. rwRESP removes grid sensitivity and is now integrated into AmberTools.

Open-source and reproducible.

Paper: https://doi.org/10.1021/acs.jcim.5c03200
QUICK: https://github.com/merzlab/QUICK

#ComputationalChemistry #GPU #OpenSource #MolecularModeling

New paper in JCIM:
GPU-accelerated ab initio ESP calculations in QUICK + a reweighted RESP (rwRESP) scheme for robust, grid density–independent charge fitting.

Dense molecular grids eliminate orientation dependence in ESP charge derivation. rwRESP removes grid sensitivity and is now integrated into AmberTools.

Open-source and reproducible.

Paper: https://doi.org/10.1021/acs.jcim.5c03200
QUICK: https://github.com/merzlab/QUICK

#ComputationalChemistry #GPU #OpenSource #MolecularModeling

New paper in JCIM:
GPU-accelerated ab initio ESP calculations in QUICK + a reweighted RESP (rwRESP) scheme for robust, grid density–independent charge fitting.

Dense molecular grids eliminate orientation dependence in ESP charge derivation. rwRESP removes grid sensitivity and is now integrated into AmberTools.

Open-source and reproducible.

Paper: https://doi.org/10.1021/acs.jcim.5c03200
QUICK: https://github.com/merzlab/QUICK

#ComputationalChemistry #GPU #OpenSource #MolecularModeling

New paper in JCIM:
GPU-accelerated ab initio ESP calculations in QUICK + a reweighted RESP (rwRESP) scheme for robust, grid density–independent charge fitting.

Dense molecular grids eliminate orientation dependence in ESP charge derivation. rwRESP removes grid sensitivity and is now integrated into AmberTools.

Open-source and reproducible.

Paper: https://doi.org/10.1021/acs.jcim.5c03200
QUICK: https://github.com/merzlab/QUICK

#ComputationalChemistry #GPU #OpenSource #MolecularModeling

Scientists synthesized and characterized a single molecule with a half-Möbius electronic topology, representing the first experimental observation of electrons traveling through a structure in a previously unknown corkscrew-like pattern.
#ComputationalChemistry #QuantumScience #SolidStatePhysics #Physics #MolecularScience #sflorg
https://www.sflorg.com/2026/03/phy03052601.html

Scientists synthesized and characterized a single molecule with a half-Möbius electronic topology, representing the first experimental observation of electrons traveling through a structure in a previously unknown corkscrew-like pattern.
#ComputationalChemistry #QuantumScience #SolidStatePhysics #Physics #MolecularScience #sflorg
https://www.sflorg.com/2026/03/phy03052601.html

Scientists synthesized and characterized a single molecule with a half-Möbius electronic topology, representing the first experimental observation of electrons traveling through a structure in a previously unknown corkscrew-like pattern.
#ComputationalChemistry #QuantumScience #SolidStatePhysics #Physics #MolecularScience #sflorg
https://www.sflorg.com/2026/03/phy03052601.html

Scientists synthesized and characterized a single molecule with a half-Möbius electronic topology, representing the first experimental observation of electrons traveling through a structure in a previously unknown corkscrew-like pattern.
#ComputationalChemistry #QuantumScience #SolidStatePhysics #Physics #MolecularScience #sflorg
https://www.sflorg.com/2026/03/phy03052601.html

Scientists synthesized and characterized a single molecule with a half-Möbius electronic topology, representing the first experimental observation of electrons traveling through a structure in a previously unknown corkscrew-like pattern.
#ComputationalChemistry #QuantumScience #SolidStatePhysics #Physics #MolecularScience #sflorg
https://www.sflorg.com/2026/03/phy03052601.html

Porous materials aren't just known as high-surface-area materials. They are also known for their unique geometrical features, topological features, and their thermodynamics.
This account explores computational & ML-driven discovery in porous frameworks:
Porous materials deserve better ML
#PorousMaterials #MaterialsML #ComputationalChemistry #MachineLearning

There's still time to register for TOMORROW's FREE online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

There's still time to register for TOMORROW's FREE online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

There's still time to register for TOMORROW's FREE online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

There's still time to register for TOMORROW's FREE online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

There's still time to register for TOMORROW's FREE online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Coming up next week: Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Coming up next week: Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Coming up next week: Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Coming up next week: Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Coming up next week: Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Save the date 📅 Feb 5, 2026 🕒 3–4 pm CET

Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

🔗 https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Save the date 📅 Feb 5, 2026 🕒 3–4 pm CET

Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

🔗 https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Save the date 📅 Feb 5, 2026 🕒 3–4 pm CET

Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

🔗 https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Save the date 📅 Feb 5, 2026 🕒 3–4 pm CET

Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

🔗 https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Save the date 📅 Feb 5, 2026 🕒 3–4 pm CET

Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

🔗 https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Worse, the burgeoning (and to my mind somewhat questionable) field of #ComputationalChemistry has driven practical understanding of #chemistry underground. If you look up chemical info on the Internet you're likely to find mountains of procedurally generated chemical #data with little to no indication of whether the figures are backed by experimentation, or simply recopied software outputs.

This has been a problem well before the explosion of "generative #AI", which has inflamed all such issues a million-fold.

(cont'd)

Looking forward to comparisons, experiences, and pointers to similar tools. #ComputationalChemistry #Enzymology #QMMM #MachineLearning #MolecularSimulation #MLforScience #ReactionMechanisms #DrugDiscovery #HPC #ChemRxiv 🧵 12/12

Looking forward to comparisons, experiences, and pointers to similar tools. #ComputationalChemistry #Enzymology #QMMM #MachineLearning #MolecularSimulation #MLforScience #ReactionMechanisms #DrugDiscovery #HPC #ChemRxiv 🧵 12/12

🎉 New paper published with Prof. Pedro A. Fernandes, Dr. Ana Rita Calixto, and Roberto Pinto from Universidade do Porto!

We used QM/MM to map the catalytic mechanism of Bothrops asper sPLA2 (snake venom toxin) on the NOBA substrate.

The finding: A crucial mixed single-water/assisted water mechanism. This validates NOBA's use, giving researchers vital insights for anti-venom development! 🐍

🔗 https://doi.org/10.1016/j.biochi.2025.12.003

#SnakeVenom #sPLA2 #QM/MM #ComputationalChemistry

🎁Happy 60th birthday, Peter Schreiner! With the spectacular synthesis of “impossible” #hexanitrogen (https://doi.org/10.1038/s41586-025-09032-9) he basically gave himself the perfect present. #OrganicChemistry #MatrixIsolation #Organocatalysis #ComputationalChemistry

🎁Happy 60th birthday, Peter Schreiner! With the spectacular synthesis of “impossible” #hexanitrogen (https://doi.org/10.1038/s41586-025-09032-9) he basically gave himself the perfect present. #OrganicChemistry #MatrixIsolation #Organocatalysis #ComputationalChemistry

🎁Happy 60th birthday, Peter Schreiner! With the spectacular synthesis of “impossible” #hexanitrogen (https://doi.org/10.1038/s41586-025-09032-9) he basically gave himself the perfect present. #OrganicChemistry #MatrixIsolation #Organocatalysis #ComputationalChemistry

🎁Happy 60th birthday, Peter Schreiner! With the spectacular synthesis of “impossible” #hexanitrogen (https://doi.org/10.1038/s41586-025-09032-9) he basically gave himself the perfect present. #OrganicChemistry #MatrixIsolation #Organocatalysis #ComputationalChemistry

Fun fact: Les développeurs de logiciels de chimie quantiques sont plus solides sur leurs appuis concernant le pacifisme que la majorité de la gauche française. ☝️ 😕

#QuantumEspresso #ComputationalChemistry #QuantumPhysics #Pacifisme #Pacifism

Fun fact: Les développeurs de logiciels de chimie quantiques sont plus solides sur leurs appuis concernant le pacifisme que la majorité de la gauche française. ☝️ 😕

#QuantumEspresso #ComputationalChemistry #QuantumPhysics #Pacifisme #Pacifism