valenchem

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Exciting news! Eyringpy 3.0 is now available. This release adds Variational Transition State Theory (VTST) and the Hindered Rotor Model for kinetic rate constants. @VioletaDzib @alanqf22 @FOrtizChi theochemmerida.org/eyringpy

Nuevo video sobre cálculos de estructura electrónica con Orca (ingles) Efectos de solvente explícito en espectros IR. Agradezco si me ayudan con retweet. #ciencia #compchem #dft #chemistry #quimica youtu.be/yqfIN0u2X3g

@panchajaviera felicitaciones!!

Officially PhDone!!!

Nuevamente un trabajo del INIFTA fue elegido como tapa de una revista científica 👏👏. Se trata de la caracterización de tres radicales muy relevantes en la química atmosférica y de las combustiones: C2Cl3, C2F3 y C2Br3.  Leer más en: doi.org/10.1098/rsos.2…

Thanks all #LatinXChemEnv participants @LatinXChem congratulations to our '24 winners 🥇@ospinamontoyav 🥈@AnaMaraFlo35339 🥉@IamRubenMejia honorable mentions @valenchem @ffsalomon2510 Thanks @Lorebarrientos8 @silmara_furtado @panchajaviera @GustavMondragon @theochemmerida

Congratulations to @valenchem from @unlp on winning an honorable mention in the #LatinXChemEnv category.🏆We congratulate Valentín on this remarkable achievement.

@bernadsz GOAT in windows?

Check out this latest work from @UniversityLeeds & @UniOfYork in #ESATMOS - a study of the kinetics of #Criegee intermediate (CH2OO) reactions with water monomers & dimers over a range of atmospherically-relevant temperatures 👀 #OpenAccess ⬇ doi.org/10.1039/D4EA00…

El trabajo “Thermochemical and kinetic study of the recombination and dissociation reactions R + Br (+M) ⇄ RBr (+M) (R = CH3, CH2Cl, CHCl2, CHClBr, CH2Br and CHBr2)” fue elegido para la portada de la revista Chemical Physics Letters ¡Felicitaciones! 👏👏 doi.org/10.1016/j.cple…

Compartimos una excelente noticia! La Asociación Química Argentina (AQA) resolvió conceder el Premio Hans J. Schumacher al Dr. Carlos J. Cobos, investigador del INIFTA y uno de los últimos discípulos del Prof. H.J. Schumacher.  Felicitaciones!!!!👏👏👏👏

@ximena_ghe @LatinXChem @CINVESTAVMERIDA @theochemmerida hello aura, beatiful poster ! RRKM theory will be an excellent extension for eyringpy! i would love to test this someday... it will be soon? congrats

Hi @LatinXChem, presenting my work "Implementation of RRKM theory in Eyringpy for the calculation of the rate constant of unimolecular reactions" #LatinXChem24 #LatinXChemComp #Comp044 @CINVESTAVMERIDA @theochemmerida If you love chemical kinetics, this poster is for you.

@ZucchiniCuevas @LatinXChem The colors were inspired by a soccer team.. if u know what i mean ;)

@valenchem @LatinXChem very very nice, Valen!

Here we go again! Hello @LatinXChem community, happy to participate again! We share our work titled "Theoretical kinetic study of Criegee Intemediates reaction with SO2 in presence of water" I Hope you like it #LatinXChem24 #LatinXChemEnv #Env068 #DFT #atmosphere #compchem

@duyquang_dao @LatinXChem yes, ofc and it will be fast for sure! but my work is related to the criegee intermediates generated from the isoprene ozonolysis not the isoprene...the cyclic SOZ came from the MVKO syn trans (Criegee) + SO2

@valenchem @LatinXChem Oh beautiful TSs, but i don't expect these structures. Is there any possibility of a 1,3-cycloaddition reaction of SO2 towards the double bond?

@duyquang_dao @LatinXChem this is for the MVKO syn trans + SO2 reaction

@valenchem @LatinXChem I am just curious on the geometrical structure of TSs.

@LuisLadinoM @LatinXChem so i dont expect same behavior for differents alkene systems.

@LuisLadinoM @LatinXChem Thanks Luis for your comment! In atmos chem all variables matters, but related to this study, particulary, i work at 298 K and 1 atm since theres some experimental evidence to compare like products formation. The ozonolysis process depends on alkene structure \1

Hi @LatinXChem, presenting my work ‘Sulfate Radical Anion-Initiated Oxidation of Metazachlor Herbicide in the Gas and Aqueous Phase: A Mechanistic and Kinetic Study’ (Poster Env006) at #LatinXChem24 #LatinXChemEnv. @dtc2lab @duyquang_dao @FlorentLouis59