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.
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.
doi.org/10.1016/j.dy...
doi.org/10.1016/j.dy...
November 11, 2025 at 11:12 AM
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.
doi.org/10.1016/j.dy...
doi.org/10.1016/j.dy...
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
Fim do Imposto de Renda aos Profissionais da Educação!
lucienecavalcante.com.br/educacaosemi...
lucienecavalcante.com.br/educacaosemi...
Fim do Imposto de Renda aos Profissionais da Educação!
Participe do abaixo-assinado pela aprovação do PL 4687/2025, de autoria da deputada federal Professora Luciene Cavalcante!
lucienecavalcante.com.br
September 25, 2025 at 10:20 AM
Fim do Imposto de Renda aos Profissionais da Educação!
lucienecavalcante.com.br/educacaosemi...
lucienecavalcante.com.br/educacaosemi...
Reposted by Henrique C. S. Junior
Maybe I am done for the year as a reviewer.
September 21, 2025 at 12:49 PM
Maybe I am done for the year as a reviewer.
Reposted by Henrique C. S. Junior
Tesla is trying to hide 3 Robotaxi accidents | Electrek share.google/XD7brNcFjMpx...
Tesla is trying to hide 3 Robotaxi accidents
Tesla is attempting to conceal the details of three separate accidents involving its Robotaxi service in Austin, Texas, despite having...
share.google
September 19, 2025 at 7:19 AM
Tesla is trying to hide 3 Robotaxi accidents | Electrek share.google/XD7brNcFjMpx...
Reposted by Henrique C. S. Junior
Donate to my campaign to make Laura Loomer’s day worse: secure.actblue.com/donate/abu-bluesky
September 19, 2025 at 5:00 PM
Donate to my campaign to make Laura Loomer’s day worse: secure.actblue.com/donate/abu-bluesky
Reposted by Henrique C. S. Junior
Our first @uclchemistry.bsky.social paper is now out in @pubs.acs.org... Take a look for new advances in low-spin ROHF theory for complex spin coupling! #CompChem pubs.acs.org/doi/10.1021/...
Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree–Fock Theory
It has recently been shown that configuration state functions (CSFs) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic ...
pubs.acs.org
September 18, 2025 at 8:40 AM
Our first @uclchemistry.bsky.social paper is now out in @pubs.acs.org... Take a look for new advances in low-spin ROHF theory for complex spin coupling! #CompChem pubs.acs.org/doi/10.1021/...
Yep!
Brazil delivers a lesson in democracy America can’t ignore
YouTube video by MSNBC
www.youtube.com
September 16, 2025 at 10:18 PM
Yep!
Tem todo tipo de idiota neste mundo:
September 14, 2025 at 9:00 PM
Tem todo tipo de idiota neste mundo:
