Henrique C. S. Junior

😅 "vibe working"

a blurred image of a person 's face in the dark ALT: a blurred image of a person 's face in the dark

Goodbye Jane #Goodall. You were trully amazing.

YouTube video by Vera Danilina Vera Danilina plays piano partita on classical guitar

www.youtube.com/shorts/J_EQu...

Does anyone on Bluesky research proteins that are stable at high temperatures? 👀 #science #biosky #chemsky

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

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!

Fim do Imposto de Renda aos Profissionais da Educação!
lucienecavalcante.com.br/educacaosemi...

FACCTs at the SMASH 2025

Visit Anneke Dittmer, Bernardo de Souza, and Christoph Riplinger at the SMASH in beautiful Porto! Get the latest information about our quantum chemical NMR toolkit. We look forward to seeing you there!

#FACCTs #ORCAqc #SMASH2025 #CompChem #TheoChem #NMR

Maybe I am done for the year as a reviewer.

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...

Tesla is trying to hide 3 Robotaxi accidents | Electrek share.google/XD7brNcFjMpx...

Laura Loomer I love watching communists get body slammed by ICE. Communist and Palestinian. Pick a struggle. @KatAbughazaleh

Donate to my campaign to make Laura Loomer’s day worse: secure.actblue.com/donate/abu-bluesky

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 ...

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/...

YouTube video by MSNBC Brazil delivers a lesson in democracy America can’t ignore

Yep!

Tem todo tipo de idiota neste mundo:

Grande dia! 👍

What is your take on this @bernadsz.bsky.social ?

Evaluation of the QCxMS2 Method for the Calculation of Collision-Induced Dissociation Spectra via Automated Reaction Network Exploration Collision-induced dissociation mass spectrometry (CID-MS) is an important tool in analytical chemistry for the structural elucidation of unknown compounds. The theoretical prediction of the CID spectra plays a critical role in supporting and accelerating this process. To this end, we adapt the recently developed QCxMS2 program originally designed for the calculation of electron ionization (EI) spectra to enable the computation of CID-MS. To account for the fragmentation conditions characteristic of CID within the automated reaction network discovery approach of QCxMS2 we adapted the internal energy distribution to match the experimental conditions. This distribution can be adjusted via a single parameter to approximate various activation settings, thereby eliminating the need for explicit simulations of the collisional process. We evaluate our approach on a test set of 13 organic molecules with diverse functional groups, compiled specifically for this study. All reference spectra were recorded consistently under the same measurement conditions, including both CID and higher-energy collisional dissociation (HCD) modes. Overall, QCxMS2 achieves a good average entropy similarity score (ESS) of 0.687 for the HCD spectra and 0.773 for the CID spectra. The direct comparison to experimental data demonstrates that the QCxMS2 approach, even without explicit modeling of collisions, is generally capable of computing both CID and HCD spectra with reasonable accuracy and robustness. This highlights its potential as a valuable tool for integration into structure elucidation workflows in analytical mass spectrometry.

QCxMS2 can now also simulate CID mass spectra.

Just published in #JASMS : doi.org/10.1021/jasms.5c00234

Grateful to my coauthors Stefan Grimme @grimmelab.bsky.social & Marianne Engeser @unibonn.bsky.social - this is the last project of my PhD and completes my work on QCxMS2!

#MassSpec #compchem

@mailbird.bsky.social I’ve decided to cancel my Mailbird subscription. I paid for the “lifetime” plan, yet I was still going to be billed annually for updates - very Adobe-esque.

YouTube video by Cher Cher - Medley (with The Jackson Five) (The Cher Show, 03/16/1975)

youtu.be/s6lNFS6FCzA?...

Yes, I did.

Chemical Space Exploration with Artificial “Mindless” Molecules We introduce MindlessGen, a Python-based generator for creating chemically diverse, “mindless” molecules through random atomic placement and subsequent geometry optimization. Using this framework, we ...

🚀 JCIM: "Chemical Space Exploration with Artificial Mindless Molecules"

We present MindlessGen, an open-source tool for generating chemically diverse "mindless" molecules, and the MB2061 benchmark set with high-level reference data to test methods on unconventional systems.

doi.org/10.1021/acs....

Denmark Makes History: Your Face and Voice Are Now Your Intellectual Property Europe's First Digital Identity Protection Law Tackles the Deepfake Crisis Denmark is poised to become the first European nation to grant citizens copyright control over their own faces, voices, and ...

www.myprivacy.blog/denmark-make...

Left side of picture is a giant book with the words "The entire Greek mythology" Right side is a much smaller book with the words "Greek mythology if Zeus wasn't horny."

#Mythology

Never ask r2SCAN-3c to do PBEh-3c's job. 😑

An Efficient and Robust Implementation of CASSCF Linear Response Theory We present a robust and efficient implementation of linear response theory for a Complete Active Space─Self-Consistent Field wave function. Our approach relies on the Cholesky Decomposition of the two-electron integrals, enabling the routine treatment of large molecular systems on standard hardware. It allows for the computation of both absorption energies and transition properties, as well as frequency-dependent molecular response functions. For both classes of properties, numerically stable and efficient algorithms have been developed. The capabilities of our implementation are demonstrated through the calculation of absorption spectra and molecular response properties of large systems with extended basis sets.

New work is out!
We implemented linear response CASSCF in CFour, powered by the open-source Diaglib solver: we are now able to access absorption spectra & frequency-dependent properties on standard hardware.

doi.org/10.1021/acs....

#compchem #molecolab #casscf @tommasonottoli.bsky.social

Morre Luis Fernando Verissimo aos 88 anos Obra do romancista se espalhou pela TV, cinema e teatro após ganhar o Brasil nas páginas dos jornais e livros. Ele foi filho de Erico Verissimo e um dos autores mais lidos do país.

Que dia triste...

YouTube video by kondorn Andres Segovia - F.M.Torroba - Sonatine 1st movement

www.youtube.com/watch?v=vzmc...

Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ+ to the Aprotic Solvent DMSO Photoacids exhibit an increase in acidity upon electronic excitation, providing powerful tools for studying excited-state proton transfer (ESPT) reactions. While these photoacids have been used extens...

Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ+ to the Aprotic Solvent DMSO
#CompChem on J Phys Chem Letters
pubs.acs.org/doi/10.1021/...

Rethinking Peer Review Using the Swiss Cheese Model to Better Flag Problematic Manuscripts Click on the article title to read more.

Very interesting analysis by @jabyrnesci.bsky.social et al. Thanks a lot!

That is the model I have tried to follow from the very beginning, as Editor-in-Chief of Theor. Chem. Acc. (a journal established in 1962)

#theochem #compchem #EditorLife #EditorsLife

onlinelibrary.wiley.com/doi/10.1002/...

How hard can it be to converge to a triplet state? As it turns out, very much in some cases. 😂 #compchem

Pericyclic Umpolung in a Catalytic Asymmetric Diels–Alder Reaction of Tropone with Enol Ethers One remarkable feature of catalysis in chemical synthesis is its capacity to override substrate-imposed reactivity and selectivity. The inversion of normal reaction patterns, commonly known as Umpolun...

Check out the recent paper by List, Neese et al. that ones more demonstrates the synergy of experiment and quantum chemistry powered by ORCA (DFT, GOAT, ...) @faccts.de @orca-qc-official.bsky.social

doi.org/10.1021/jacs...

ORCA: www.faccts.de/orca/

#ORCAqc #ORCA #Catalysis #CompChem #QuantumChem