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
Registration NOW OPEN for the 2026 #VWSCC!
📅 26-30 January 2026
Join researchers worldwide for lectures, SFPs, hands-on workshops (Q-Chem & GROMACS), and panel discussions!
🌟 Incredible international speaker lineup from leading scientists across the globe!
Register free: www.winterschool.cc
📅 26-30 January 2026
Join researchers worldwide for lectures, SFPs, hands-on workshops (Q-Chem & GROMACS), and panel discussions!
🌟 Incredible international speaker lineup from leading scientists across the globe!
Register free: www.winterschool.cc
Virtual Winter School on Computational Chemistry - Home
Online congress discussing state of the art computational chemistry
www.winterschool.cc
November 24, 2025 at 11:37 AM
Registration NOW OPEN for the 2026 #VWSCC!
📅 26-30 January 2026
Join researchers worldwide for lectures, SFPs, hands-on workshops (Q-Chem & GROMACS), and panel discussions!
🌟 Incredible international speaker lineup from leading scientists across the globe!
Register free: www.winterschool.cc
📅 26-30 January 2026
Join researchers worldwide for lectures, SFPs, hands-on workshops (Q-Chem & GROMACS), and panel discussions!
🌟 Incredible international speaker lineup from leading scientists across the globe!
Register free: www.winterschool.cc
Reposted by Henrique C. S. Junior
I have recently added #ChemChat as a feed thanks to @stephy.bsky.social (and to @chemjobber.bsky.social for the concept)
If that's your sort of thing, here it is:
bsky.app/profile/did:...
I warn you though, mere moments in and I'm considering bread concepts (again). Enter at your own risk.
If that's your sort of thing, here it is:
bsky.app/profile/did:...
I warn you though, mere moments in and I'm considering bread concepts (again). Enter at your own risk.
November 17, 2025 at 2:42 PM
I have recently added #ChemChat as a feed thanks to @stephy.bsky.social (and to @chemjobber.bsky.social for the concept)
If that's your sort of thing, here it is:
bsky.app/profile/did:...
I warn you though, mere moments in and I'm considering bread concepts (again). Enter at your own risk.
If that's your sort of thing, here it is:
bsky.app/profile/did:...
I warn you though, mere moments in and I'm considering bread concepts (again). Enter at your own risk.
Reposted by Henrique C. S. Junior
November 18, 2025 at 6:00 PM
Reposted by Henrique C. S. Junior
WooHoo! @chemrxiv.org has just crossed 10,000 papers (preprints) in the Theoretical and computational chemistry section! #compchem This is the largest section so far...
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
a close up of a red and white logo for coca cola
ALT: a close up of a red and white logo for coca cola
media.tenor.com
November 17, 2025 at 7:47 PM
WooHoo! @chemrxiv.org has just crossed 10,000 papers (preprints) in the Theoretical and computational chemistry section! #compchem This is the largest section so far...
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
Reposted by Henrique C. S. Junior
We are hiring a Front-End Engineer!
Help us realizing a web application for molecular structure and quantum chemical dataset exploration through advanced 2D and 3D visualizations. The full job description is available at:
www.faccts.de/careers/#ope...
#OpenPosition #FrontEnd #CompChem #ChemSky
Help us realizing a web application for molecular structure and quantum chemical dataset exploration through advanced 2D and 3D visualizations. The full job description is available at:
www.faccts.de/careers/#ope...
#OpenPosition #FrontEnd #CompChem #ChemSky
Careers - FACCTs
www.faccts.de
November 17, 2025 at 10:34 AM
We are hiring a Front-End Engineer!
Help us realizing a web application for molecular structure and quantum chemical dataset exploration through advanced 2D and 3D visualizations. The full job description is available at:
www.faccts.de/careers/#ope...
#OpenPosition #FrontEnd #CompChem #ChemSky
Help us realizing a web application for molecular structure and quantum chemical dataset exploration through advanced 2D and 3D visualizations. The full job description is available at:
www.faccts.de/careers/#ope...
#OpenPosition #FrontEnd #CompChem #ChemSky
New paper with my colleagues at #UFRRJ and #UFRGS. In this work #ORCA nailed to show in extreme detail the formation process of a zinc complex AND the charge transfer. Yes, we have AIMD, we have DLPNO-CCSD(T) and a little bit of TD-DFT.
#CompChem #ChemSky
doi.org/10.1016/j.dy...
#CompChem #ChemSky
doi.org/10.1016/j.dy...
November 11, 2025 at 11:14 AM
Reposted by Henrique C. S. Junior
In the believe it or not category:
The 3rd edition of Essentials of Computational Chemistry is, lo these 20 years later, under contract... 😮
(Here's hoping my co-authors, to whom I shall afford anonymity until the revised draft is delivered, survive what they signed up for! 😬)
The 3rd edition of Essentials of Computational Chemistry is, lo these 20 years later, under contract... 😮
(Here's hoping my co-authors, to whom I shall afford anonymity until the revised draft is delivered, survive what they signed up for! 😬)
November 5, 2025 at 10:32 PM
In the believe it or not category:
The 3rd edition of Essentials of Computational Chemistry is, lo these 20 years later, under contract... 😮
(Here's hoping my co-authors, to whom I shall afford anonymity until the revised draft is delivered, survive what they signed up for! 😬)
The 3rd edition of Essentials of Computational Chemistry is, lo these 20 years later, under contract... 😮
(Here's hoping my co-authors, to whom I shall afford anonymity until the revised draft is delivered, survive what they signed up for! 😬)
1 in 5 chemists have deliberately added errors into their papers during peer review, study finds #ChemSky
cen.acs.org/policy/publi...
cen.acs.org/policy/publi...
1 in 5 chemists have deliberately added errors into their papers during peer review, study finds
Conclusion is one of many in a report about how chemists handle errors in manuscripts
cen.acs.org
October 31, 2025 at 6:13 AM
1 in 5 chemists have deliberately added errors into their papers during peer review, study finds #ChemSky
cen.acs.org/policy/publi...
cen.acs.org/policy/publi...
Reposted by Henrique C. S. Junior
Most people know us for our contributions to ORCA — but have you heard of WEASEL?
WEASEL is our smart workflow driver that delivers efficient workflows for complex quantum chemical processes.
Learn more about WEASEL at www.faccts.de/weasel
youtu.be/stYgkMZwi5s
#WEASEL #FACCTs #CompChem #ChemSky
WEASEL is our smart workflow driver that delivers efficient workflows for complex quantum chemical processes.
Learn more about WEASEL at www.faccts.de/weasel
youtu.be/stYgkMZwi5s
#WEASEL #FACCTs #CompChem #ChemSky
WEASEL
YouTube video by FACCTs
youtu.be
October 27, 2025 at 1:45 PM
Most people know us for our contributions to ORCA — but have you heard of WEASEL?
WEASEL is our smart workflow driver that delivers efficient workflows for complex quantum chemical processes.
Learn more about WEASEL at www.faccts.de/weasel
youtu.be/stYgkMZwi5s
#WEASEL #FACCTs #CompChem #ChemSky
WEASEL is our smart workflow driver that delivers efficient workflows for complex quantum chemical processes.
Learn more about WEASEL at www.faccts.de/weasel
youtu.be/stYgkMZwi5s
#WEASEL #FACCTs #CompChem #ChemSky
Reposted by Henrique C. S. Junior
Ah! Good morning, reality. And welcome. We’ve been expecting you…
October 20, 2025 at 6:43 AM
Ah! Good morning, reality. And welcome. We’ve been expecting you…
Reposted by Henrique C. S. Junior
Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/... #compchem
Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation
The Bethe–Salpeter equation (BSE) formalism, combined with the GW approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method for predicting optical excitations in molecules. In this Letter, we present the first derivation and implementation of fully analytic nuclear gradients for the BSE@G0W0 method. Building on recent developments for G0W0 nuclear gradients, we derive analytic nuclear gradients for several BSE@G0W0 variants. We validate our implementation against numerical gradients and compare excited-state geometries and adiabatic excitation energies obtained from different BSE@G0W0 variants with those from state-of-the-art wave function methods.
pubs.acs.org
October 18, 2025 at 6:43 AM
Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/... #compchem
Ainda ontem me gabei de que não peguei essa gripe sinistra que anda por aí. Hoje, com dor de garganta, não aguento nem beber água.
October 15, 2025 at 2:42 PM
Ainda ontem me gabei de que não peguei essa gripe sinistra que anda por aí. Hoje, com dor de garganta, não aguento nem beber água.
October 14, 2025 at 12:33 PM
Reposted by Henrique C. S. Junior
Skala is now available to everyone!
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem
The wait is over! Microsoft Research is sharing Skala, the new exchange-correlation functional, marking a major milestone in the accuracy/cost trade-off in DFT. Help us learn from your testing so we can improve. Available on Azure AI Foundry and GitHub. msft.it/6016sFDLY
October 9, 2025 at 4:46 PM
Skala is now available to everyone!
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem
Goodbye Jane #Goodall. You were trully amazing.
a blurred image of a person 's face in the dark
ALT: a blurred image of a person 's face in the dark
media.tenor.com
October 1, 2025 at 10:56 PM
Goodbye Jane #Goodall. You were trully amazing.
Reposted by Henrique C. S. Junior
Just about ready for our first workshop on mol-cspy: our source software for crystal structure prediction
gitlab.com/mol-cspy/mol...
A massive thank you to the research team in getting material together for this.
#compchemsky #chemsky
gitlab.com/mol-cspy/mol...
A massive thank you to the research team in getting material together for this.
#compchemsky #chemsky
September 24, 2025 at 4:10 PM
Just about ready for our first workshop on mol-cspy: our source software for crystal structure prediction
gitlab.com/mol-cspy/mol...
A massive thank you to the research team in getting material together for this.
#compchemsky #chemsky
gitlab.com/mol-cspy/mol...
A massive thank you to the research team in getting material together for this.
#compchemsky #chemsky