Ju_Aragon

Small actions can make the difference!
I'm trying to learn something new everyday
Ph. D. - Quantum Chemistry
Music lover

[InorgChemFront @InorgChemFront]

Check out
"Accelerating computations of organometallic reaction energies through hybrid basis sets" by Marcelo T. de Oliveira (@protchelo) et al.

👉https://t.co/i3MsrMoPyf🔗#Free_to_read until 21 April

[Marcelo Tavares @protchelo]

Excited to share our workn in #RSCposter, Twitter Conference 2023 entitled as "Accelerating Computations of Organometallic Reaction Energies through Hybrid Basis Sets" #RSCPhys #RSCInorg #RSCposterlive #compchem #organometallic

[Ju_Aragon @JuAragon]

Empurrar as decisões para 2023 usando desculpas como “o mercado está instável” ou “não sabemos o que vai acontecer no Brasil” é a pior decisão que você pode tomar!

Escolha agora profissionalizar vendas e gestão. O Sales Clube está promovendo uma mentoria…https://t.co/yFNxlMlkcN

[Ju_Aragon @JuAragon]

https://t.co/wsqg5AT07J

[Ju_Aragon @JuAragon]

A vida é feita de oportunidades e escolhas, não deixe essa passar para não se arrepender.

#salesclube #escolhas #empreendedordesucesso #empresasfamiliares https://t.co/NTCmw6OnTW

[Ju_Aragon @JuAragon]

7 problemas do fundão eleitoral https://t.co/oR1enNwN9I via @social
#FundãoNão

[Ju_Aragon @JuAragon]

@paulocv92 we're screwed 😩

[Ju_Aragon @JuAragon]

@protchelo, @atabraga 👏👏

[Ju_Aragon @JuAragon]

Hi guys, check it out! This is our recent published paper! Thank you team!
"Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR" #NMR #NaturalProducts #Spectroscopy #benchmark
https://t.co/eE7IRs3gJm

[Ju_Aragon @JuAragon]

@AgarwalDrSameer @LatinXChem Hey, thank you so much =D

[Ju_Aragon @JuAragon]

Hi @LatinXChem fellows, this is my work ‘Towards Accurate 1H NMR Chemical Shift Predictions with Density Functional Theory’, #LatinXChem #LXChemComp #Comp024 #Spectroscopy #Benchmark #NMR #NaturalProduct 👩‍🔬💻🇧🇷

[Ju_Aragon @JuAragon]

@Barb_Herrera_P @LatinXChem You're welcome =D

[Ju_Aragon @JuAragon]

@AdamWassermanR You're welcome! =D

[Ju_Aragon @JuAragon]

@joaquinbarroso @LatinXChem Hi, thank you so much! We considered the TMS as reference and we focus on the chemical shift prediction.

[Ju_Aragon @JuAragon]

@raghurama123 @LatinXChem Thank you so much! I'm sure it will be very interesting! =D

[Ju_Aragon @JuAragon]

@Barb_Herrera_P @LatinXChem This is a very tricky question because we know the high level of theory implemented on the DHDF. So, to completely answer you, we would need further experiments. But I'll put here another work with a similar result.
Inorg. Chem. 2021, 60, 272−285

[Ju_Aragon @JuAragon]

@Barb_Herrera_P @LatinXChem Hi,we evaluated many functionals with different basis set families (pcSseg-n (n=0-4), cc-pVXZ (X=T and Q) and we have compared with the literature results. So, if some functional just shows a good result with a especific base set, then we believe that errors cancelation do exist

[Ju_Aragon @JuAragon]

@ghutchis @LatinXChem Thank you so much... Yeah, in this case, just rigid molecules or a molecule with one major conformation have been selected.

[Ju_Aragon @JuAragon]

@VipinRajK3 @LatinXChem No problem!! =D

[Ju_Aragon @JuAragon]

@VipinRajK3 @LatinXChem Hi, thank you for the question! In short, we concluded and recommend: revTPSS/cc-pVTZ with CPCM. For other atoms, the story can be very different. Depending on the metal atom, you may need to consider relativistic effects.

[Ju_Aragon @JuAragon]

@AdamWassermanR Indeed it can be 'good', but it doesn't consistently deliver best results. It works like a 'fluke'. Getting rid of error cancelation would allow more reliable results.
https://t.co/3m6zaz0aaq