Henrique C. S. Junior
@hcsj.bsky.social
Assistant professor at UFRRJ. Computational chemist from Rio de Janeiro. My thing is inorganic and photochemistry. I do some python. I play some blues. This is my personal account. Opinions are my own.
Pinned
Henrique C. S. Junior
@hcsj.bsky.social
· Mar 29
Just wondering when the @royalsociety.org will do something about Musk being a fellow. What a shame.
Reposted by Henrique C. S. Junior
Obviously a lot is going on (gestures widely)
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
January 30, 2026 at 9:49 PM
Obviously a lot is going on (gestures widely)
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
Reposted by Henrique C. S. Junior
The CP2K Program Package Made Simple: pubs.acs.org/doi/full/10....
January 29, 2026 at 8:04 PM
The CP2K Program Package Made Simple: pubs.acs.org/doi/full/10....
Reposted by Henrique C. S. Junior
Don't forget, Q-Chem has two VWSCC workshops happening over the next 24 hours: One at 9am CET, and another at 10pm CET! Join whichever fits your timezone best. Register here: winterschool.cc
Don't forget about the 2026 Virtual Winter School in Computational Chemistry (VWSCC) meeting, happening next week! This is a great (free!) opportunity to learn and network, including talks and hands-on workshops! Learn more and register here: winterschool.cc #compchem
January 29, 2026 at 11:55 PM
Don't forget, Q-Chem has two VWSCC workshops happening over the next 24 hours: One at 9am CET, and another at 10pm CET! Join whichever fits your timezone best. Register here: winterschool.cc
Reposted by Henrique C. S. Junior
Skala community edition update: GPU4PySCF support is in ✅
That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF).
Install docs are in the repo README: github.com/microsoft/sk...
#DFT #PySCF #GPU #GPU4PySCF #CompChem
That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF).
Install docs are in the repo README: github.com/microsoft/sk...
#DFT #PySCF #GPU #GPU4PySCF #CompChem
GitHub - microsoft/skala: Skala exchange-correlation functional
Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.
github.com
January 27, 2026 at 8:54 AM
Skala community edition update: GPU4PySCF support is in ✅
That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF).
Install docs are in the repo README: github.com/microsoft/sk...
#DFT #PySCF #GPU #GPU4PySCF #CompChem
That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF).
Install docs are in the repo README: github.com/microsoft/sk...
#DFT #PySCF #GPU #GPU4PySCF #CompChem
Reposted by Henrique C. S. Junior
Don't forget about the 2026 Virtual Winter School in Computational Chemistry (VWSCC) meeting, happening next week! This is a great (free!) opportunity to learn and network, including talks and hands-on workshops! Learn more and register here: winterschool.cc #compchem
January 23, 2026 at 5:43 PM
Don't forget about the 2026 Virtual Winter School in Computational Chemistry (VWSCC) meeting, happening next week! This is a great (free!) opportunity to learn and network, including talks and hands-on workshops! Learn more and register here: winterschool.cc #compchem
Reposted by Henrique C. S. Junior
We are aiming for a release of Avogadro 2.0 on 06-Feb (06/02 😉)
If you are running into bugs or problems, please report them soon! #compchem
discuss.avogadro.cc
If you are running into bugs or problems, please report them soon! #compchem
discuss.avogadro.cc
Avogadro Discussion
Discussion about the Avogadro molecular editor
discuss.avogadro.cc
January 20, 2026 at 5:45 PM
We are aiming for a release of Avogadro 2.0 on 06-Feb (06/02 😉)
If you are running into bugs or problems, please report them soon! #compchem
discuss.avogadro.cc
If you are running into bugs or problems, please report them soon! #compchem
discuss.avogadro.cc
Reposted by Henrique C. S. Junior
❄️ The Virtual Winter School on Computational Chemistry starts in one week! ❄️
💻 Online and free.
📊 submit an SFP to earn a participation certificate,
🧪 Enjoy workshops by the #Q-Chem and #GROMACS teams,
🎓 Lectures by leading experts
⏰ SFP submission deadline: JAN 21st, 23:59 CET
#CompChem #ChemSky
💻 Online and free.
📊 submit an SFP to earn a participation certificate,
🧪 Enjoy workshops by the #Q-Chem and #GROMACS teams,
🎓 Lectures by leading experts
⏰ SFP submission deadline: JAN 21st, 23:59 CET
#CompChem #ChemSky
Virtual Winter School on Computational Chemistry - Home
Online congress discussing state of the art computational chemistry
winterschool.cc
January 19, 2026 at 11:21 AM
Reposted by Henrique C. S. Junior
I'd like to chat with people who have applied for grad school in chem or biochem for fall 2026 for an article in C&EN (@cenmag.bsky.social) about how funding changes in the US are impacting admissions. If this is you, please fill out this form.
forms.office.com/r/5xUxaqEnfX
#chemsky #chemchat
forms.office.com/r/5xUxaqEnfX
#chemsky #chemchat
Microsoft Forms
forms.office.com
January 14, 2026 at 4:03 PM
I'd like to chat with people who have applied for grad school in chem or biochem for fall 2026 for an article in C&EN (@cenmag.bsky.social) about how funding changes in the US are impacting admissions. If this is you, please fill out this form.
forms.office.com/r/5xUxaqEnfX
#chemsky #chemchat
forms.office.com/r/5xUxaqEnfX
#chemsky #chemchat
The paper: iopscience.iop.org/article/10.1... #CompChem
Marking Exam Done by A.I. - Sixty Symbols
YouTube video by Sixty Symbols
www.youtube.com
January 13, 2026 at 11:07 PM
The paper: iopscience.iop.org/article/10.1... #CompChem
I have put together a webapp called Q-Shape. It is a browser-based tool for quantitative coordination geometry analysis. Q-Shape has results parity with the classic SHAPE software, but aims to be much easier to use. Tests and feedback are welcome.
#CompChem #ChemSky #CompChemSky
#CompChem #ChemSky #CompChemSky
GitHub - HenriqueCSJ/q-shape: A publication-quality web-based tool for analyzing coordination geometry in metal complexes using Continuous Shape Measures (CShM).
A publication-quality web-based tool for analyzing coordination geometry in metal complexes using Continuous Shape Measures (CShM). - HenriqueCSJ/q-shape
github.com
January 12, 2026 at 12:49 PM
I have put together a webapp called Q-Shape. It is a browser-based tool for quantitative coordination geometry analysis. Q-Shape has results parity with the classic SHAPE software, but aims to be much easier to use. Tests and feedback are welcome.
#CompChem #ChemSky #CompChemSky
#CompChem #ChemSky #CompChemSky
Reposted by Henrique C. S. Junior
Q-Chem is thrilled to be one of the sponsors for the 2026 Virtual Winter School on Computational Chemistry! This year's schedule includes many exciting lectures and hands-on workshops, including a Q-Chem workshop. Learn more and register: winterschool.cc #compchem
Virtual Winter School on Computational Chemistry - Home
Online congress discussing state of the art computational chemistry
winterschool.cc
January 9, 2026 at 10:05 PM
Q-Chem is thrilled to be one of the sponsors for the 2026 Virtual Winter School on Computational Chemistry! This year's schedule includes many exciting lectures and hands-on workshops, including a Q-Chem workshop. Learn more and register: winterschool.cc #compchem
I keep reading good things about @veloxchem.bsky.social . I hope the software is growing fast. #CompChem
January 6, 2026 at 7:38 PM
I keep reading good things about @veloxchem.bsky.social . I hope the software is growing fast. #CompChem
Reposted by Henrique C. S. Junior
What an incredible Christmas gift!
The #ORCA community has reached a major milestone: 100,000 registered users.
Thank you all for your trust and for being such an important part of ORCA’s journey. Your support is what makes this success possible.
#ORCAqc #FACCTs #MPIKOFO #CompChem #ChemSky
The #ORCA community has reached a major milestone: 100,000 registered users.
Thank you all for your trust and for being such an important part of ORCA’s journey. Your support is what makes this success possible.
#ORCAqc #FACCTs #MPIKOFO #CompChem #ChemSky
January 5, 2026 at 11:43 AM
Reposted by Henrique C. S. Junior
To start the year: Surface hopping with fully correlated electronic structure. We benchmarked nonadiabatic dynamics across seven method families and map how new electronic structure approaches could reshape what we simulate—and how confidently. #compchem 🧪 pubs.acs.org/doi/10.1021/...
Surface Hopping with Fully Correlated Methods
Surface hopping simulations critically depend on the accuracy and robustness of the underlying electronic structure methods. Fully correlated approaches─such as CASPT2, MRCI, L-PDFT, and MRSF-TDDFT─th...
pubs.acs.org
January 1, 2026 at 11:45 AM
To start the year: Surface hopping with fully correlated electronic structure. We benchmarked nonadiabatic dynamics across seven method families and map how new electronic structure approaches could reshape what we simulate—and how confidently. #compchem 🧪 pubs.acs.org/doi/10.1021/...
Reposted by Henrique C. S. Junior
Our last (review) contribution (@pccp.rsc.org) is now online!
We tried to cover DFT from its inception to its latest (deep-learned) examples.
A collaboration between @ctm-itodys.bsky.social, @group-ctm.bsky.social, and the quantum chemistry group of the @ua.es👇🏼
pubs.rsc.org/en/content/a...
We tried to cover DFT from its inception to its latest (deep-learned) examples.
A collaboration between @ctm-itodys.bsky.social, @group-ctm.bsky.social, and the quantum chemistry group of the @ua.es👇🏼
pubs.rsc.org/en/content/a...
December 30, 2025 at 12:54 PM
Our last (review) contribution (@pccp.rsc.org) is now online!
We tried to cover DFT from its inception to its latest (deep-learned) examples.
A collaboration between @ctm-itodys.bsky.social, @group-ctm.bsky.social, and the quantum chemistry group of the @ua.es👇🏼
pubs.rsc.org/en/content/a...
We tried to cover DFT from its inception to its latest (deep-learned) examples.
A collaboration between @ctm-itodys.bsky.social, @group-ctm.bsky.social, and the quantum chemistry group of the @ua.es👇🏼
pubs.rsc.org/en/content/a...
Dear colleagues in the #CompChem community,
Next year, I plan to venture into learning a software package for working with periodic boundary conditions. Which free software would you recommend? CP2K, SIESTA, Quantum ESPRESSO, or something else?
Next year, I plan to venture into learning a software package for working with periodic boundary conditions. Which free software would you recommend? CP2K, SIESTA, Quantum ESPRESSO, or something else?
December 30, 2025 at 10:55 AM
Dear colleagues in the #CompChem community,
Next year, I plan to venture into learning a software package for working with periodic boundary conditions. Which free software would you recommend? CP2K, SIESTA, Quantum ESPRESSO, or something else?
Next year, I plan to venture into learning a software package for working with periodic boundary conditions. Which free software would you recommend? CP2K, SIESTA, Quantum ESPRESSO, or something else?
Reposted by Henrique C. S. Junior
Fun new paper out today! A new tool to explore how electronic density changes during chemical reactions. #compchem
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Electron Density Transport During Chemical Reactions
Statistical approaches are an increasingly powerful technique for characterizing changes in the electronic structure during reactions or molecular excitations. High-throughput studies in complex envir...
pubs.acs.org
December 23, 2025 at 11:13 PM
Fun new paper out today! A new tool to explore how electronic density changes during chemical reactions. #compchem
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Reposted by Henrique C. S. Junior
Theor. Chem. Acc. (@springer.springernature.com) has recently published the last two (highly selective) contributions to the Young Investigators Collection, by Ricardo Ortiz Cano (@uaveiro.bsky.social) and Hilke Bahmann (@uni-wuppertal.bsky.social) Congratulations!
#theochem #compchem #chemsky
#theochem #compchem #chemsky
December 26, 2025 at 2:19 PM
Theor. Chem. Acc. (@springer.springernature.com) has recently published the last two (highly selective) contributions to the Young Investigators Collection, by Ricardo Ortiz Cano (@uaveiro.bsky.social) and Hilke Bahmann (@uni-wuppertal.bsky.social) Congratulations!
#theochem #compchem #chemsky
#theochem #compchem #chemsky
Reposted by Henrique C. S. Junior
#ChemDoodle 3D v7.7 is a feature update including a new #Symmetrize function, support for dative bond types, ORCA input file I/O, and more. #molecularmodeling #chemistry #molecule #cheminformatics
December 17, 2025 at 2:17 PM
#ChemDoodle 3D v7.7 is a feature update including a new #Symmetrize function, support for dative bond types, ORCA input file I/O, and more. #molecularmodeling #chemistry #molecule #cheminformatics
Reposted by Henrique C. S. Junior
Out in @natcomputsci.nature.com: A roadmap for inverse design of #nanomaterials heterostructures via HT data gen -> representation dev -> heteroGNN training -> gradient-based global opt! w/ @emorychannano.bsky.social @ewcspottesmith.bsky.social
www.nature.com/articles/s43...
Free link rdcu.be/eTH72
www.nature.com/articles/s43...
Free link rdcu.be/eTH72
Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs - Nature Computational Science
Graph neural networks built on physically motivated representations enable gradient-based optimization of complex upconverting nanoparticle heterostructures, revealing photophysical design rules and a...
www.nature.com
December 17, 2025 at 9:09 PM
Reposted by Henrique C. S. Junior
The videos from our “transition metal electronic structure and spectroscopy” summer school 2025 are now online.
youtube.com/playlist?lis...
youtube.com/playlist?lis...
Summer School Spectroscopy 2025 - YouTube
youtube.com
December 11, 2025 at 4:31 PM
The videos from our “transition metal electronic structure and spectroscopy” summer school 2025 are now online.
youtube.com/playlist?lis...
youtube.com/playlist?lis...