Ashley Acosta

Hi, @LatinXChem, glad to present my work "Mayr's Scale Revisited", hope you like it! #DTF #MachineLearning #ASE #Python #CDFT #Mayr #LatinXChem24 #LatinXChemComp #Comp193

Meses antes de la boda, nuestro plan fue recorrer las librerías de segunda mano de Madrid buscando libros para regalar a nuestros invitados.

Una hermosa mariposa se posa sobre este sorprendido perro.

Prof Laura Gagliardi (@gagliardi8) has contributed to a new study published in @Nature that introduces COF-999, a novel COF material that captures CO2 directly from the atmosphere. Developed by an international coalition of researchers, this pivotal advancement has the potential to reverse the effects of greenhouse gas emissions and mitigate the impact of climate change. @GagliardiGroup @UChicagoPME @UChicagoPSD - nature.com/articles/s4158…

@SQM_MX @quimica_unam @iquimicaunam @cinvestav @RMFQT Plaza para profesora o profesor visitante en el Departamento de Química de la UAM Iztapalapa: #InteligenciaArtificial. #Tenemosquímica

“The Best #DFT Functional ls the Ensemble of Functionals” is just out in Advanced Science! The title says it all. #compchem doi.org/10.1002/advs.2…

La aplicación de la cristalografía cuántica a los productos farmacéuticos en estado sólido mejora la comprensión de las propiedades estructurales de un medicamento. ¿Quieres saber más? SIgue la transmisión en: bit.ly/2HKMX5j #SeminariosFQ #SomosFQ

Realiza tu registro y participa en la 2ª Escuela de Quimioinformática en América Latina, la cual reunirá a un destacado grupo de expertos en el tema. Micrositio: schoolchilatina.com Página de registro: schoolchilatina.com/registration/ Contacto: schoolchilatina@gmail.com #SomosFQ

"Quantum Mechanics is just algebra with common sense" Ramon Alain Miranda Quintana Anime enthusiast

Finally published this paper in its final version. Here, we studied an iron IV complex with a low-lying singlet and a thermally accessible triplet excited state, responsible of their magnetic and redox properties. pubs.rsc.org/en/content/art…

New 20hr bootcamp on Probability & Statistics!!! Videos released weekly but full playlist already posted: youtube.com/watch?v=sQqnia… Probability & Statistics are cornerstones of data science and machine learning. This course rapidly covers the basics and gets into advanced topics.

Feliz de compartir este artículo: los Premios Nobel de Física y de Química 2024 han puesto de manifiesto cómo la IA está redefiniendo nuestra concepción de la ciencia. @UAM_Madrid @ifimacuam @CienciasUAM

Hi everyone! @RoVargasHdz, @Edwin76952093, and I are presenting Spectro: A multi-modal approach for molecule elucidation using IR and NMR data. Feel free to reach out with questions and suggestions! #LatinXChem24 #comp137 #LatinXChemComp @LatinXChem #compchem #spectroscopy

Hi @LatinXChem, presenting my work on Normalizing Flows for Orbital-Free Density Functional Theory at #LatinXChem24 #LatinXChemComp #Comp141 #machine_learning #DFT

@casaltmrn @LatinXChem @Izxle As for the fact that in some cases our model works and in some others it does not, we are associating it with the curation of the data. The proposal is to use local and perturbed descriptors, the results could improve, however we are just exploring it.

@AshleyQuarks @LatinXChem @Izxle Hi Ashley, nice work! Did you include solvent effects in your simulations? Do you think this significantly affect your results? Also, any insights on why it works in some cases from Mayr's dataset but not others?

Hi, @LatinXChem, glad to present my work "Mayr's Scale Revisited", hope you like it! #DTF #MachineLearning #ASE #Python #CDFT #Mayr #LatinXChem24 #LatinXChemComp #Comp193

@casaltmrn @LatinXChem @Izxle However, the effect of the solvent is very important since the values ​​of N and E depend on the medium in which the reaction takes place. I will continue to explore these effects.

@casaltmrn @LatinXChem @Izxle Hello Mariana, thank you very much for your question. The results I present are without the effect of the solvent. However, I did perform the calculations (with implicit solvent) and what we observed was that the correlations did not improve significantly.

@lrincon66 @LatinXChem @Izxle The idea is to explain the propensity of reactivity in the nucleophilicity and electrophilicity scales and then propose a completely ab initio model.

@lrincon66 @LatinXChem @Izxle Hi Luis, thank you for your question. We decided to name the project this way because we are trying to review the trends of the Mayr scale and that our proposed model using C-DFT is generalizable and can provide a complementary theoretical foundation.

@JeremyMCarr @LatinXChem @Izxle Thank you so much, Jeremy. I really appreciate your comment. I hope that the results improve and that a better grouping of the molecules is made to test our proposal.

@AshleyQuarks @LatinXChem @Izxle Yes!!! I am a huge fan of Prof Mayr’s work! Your DFT approach gives a fresh perspective and a big step toward predicting experimental values. Good luck with the competition!

Hi @LatinXChem #LatinXChem community Achieving Crystalline Solid-State Photoswithing is challenging! In this poster, we show how we addressed such a challenge through the use of N-Salicylidene Anilines Make any questions or comments! #LatinXChemSupra #Supra47