Top Tweets for #LatinXchemComp
pre-print 🚨!
MOLPIPx, a fully differentiable library for Permutationally Invariant Polynomials in JAX and Rust (🦀)
Great work by @Asma_Jamali_R & Manuel D.
📜: https://t.co/jNW6k2Yvtp
🖥️: https://t.co/6k6jCMZrkb
#compchem #LatinXChemComp
Congratulations to the winners of #LatinXChemComp and #LatinXEdu winners of #LatinXChem24! We will continue announcing the winners of the next two categories tomorrow, #LatinXChemEng and #LatinXChemEnv, so don't forget to check @LatinXChem.
Congratulations to @DianaBagatella from @NJIT on winning first place in the #LatinXChemComp category.🏆We congratulate Diana on this remarkable achievement. Diana has won a €250 book voucher from @digital_rsc @PCCP. Stay tuned. We will soon announce the winners of #LatinXChemEdu
Hi @LatinXChem, I'm glad to present my work on "DFT investigations of the enantioselective phase-transfer-catalyzed aza-Michael cyclization of urea" at #LatinXChemComp.
Thank you for the opportunity.
#LatinXChem24 #Comp007 #DFT #Catalysis #OrganicChemistry #Chemistry #Compchem
Congratulations to @ambf08 from @UAM_Madrid on winning second place in the #LatinXChemComp category.🏆We congratulate Antonio on this remarkable achievement. Antonio has won a €100 voucher from @Springer_Chem.
Hi @LatinXChem! Very glad to present my recent work on the adsorption mechanisms of SARS-CoV2 RBDs into highly hydrophilic and highly hydrophobic surfaces. Related paper in the QR! #Comp012 #LatinXChemComp #LatinXChem2024 #CompChem @ifimacuam @RubenperezUam @whoratz
Congratulations to @Vivianarv02 from @uandresbello on winning third place in the #LatinXChemComp category.🏆We congratulate Viviana on this remarkable achievement. Viviana has won a €150 voucher from @ChemPhysChem and a waiver to publish in @sbquimica.
Hi @LatinXChem, presenting my work "Aromaticity in the Series E(BeH)x+ (E = B, C and N, n = 5or 6, x=1 or 2):A Different View of the Magnetic Ring Current " #LatinXChem24 #LatinXChemComp #Comp107 @ctcgunab
Congratulations to @royleperezc from @UNQoficial on winning an honorable mention in the #LatinXChemComp category.🏆We congratulate Royle on this remarkable achievement.
Hi @LatinXChem, presenting our work “Transient-absorption spectroscopy of dendrimers via nonadiabatic excited-state dynamics simulations” at #LatinXChem24 #LatinXChemComp #Comp089
Congratulations to @LeoLugoF from @UdeGuanajuato on winning an honorable mention in the #LatinXChemComp category.🏆We congratulate Leonardo on this remarkable achievement.
Hello @LatinXChem, this is my work "Water Reduction by bisborylphosphine (BPB) and borylphosphine (BP) FLPs: Reaction Mechanism and Energy Barrier Differences." #LatinXChemComp #LatinXChem24 #Comp127 #DFT #Boron
🚨Our multi-modal approach for the spectra-to-molecule translation task!
📜https://t.co/HIewaAAqLG
Accepted at #AI4Mat #neurips2024 workshop.
#compchem #LatinXChemComp
Congrats to all the winners of #LatinXChemAna and #LatinXChemBio in the last edition of #LatinXChem24! Today, we'll know about #LatinXChemComp and #LatinXChemEdu winners. Are you ready for it? Check @LatinXChem and you'll know.
Hi @LatinXChem, I'm excited to present my work title " Machine learning applied to drug discovery for the treatment of colorectal cancer" #LatinXChem2024 #LatinXChemComp #Comp016 @Cobo_Uniandes @CienciasUAndes @giampijumpi #drugdiscovery #ML #IA
Drop by @krisztina_zs42 and @QPratz_chem to learn about new CC wfns. @LokhandeRugwed is presenting the "fanciest" PT. @lexinc_ has all the clustering, MD, and analysis you might want. @kennchem can handle your billion-sized sets with lightning speed
@UFChemistry #LatinXChemComp
Hi @LatinXChem, presenting my work ‘Negatively charged protein adsorption on silica surface by Molecular Theory simulations’ at #LatinXChem24 #LatinXChemComp #Comp093.
Hola @LatinXChem, presento mi trabajo "Modelo QSTR en derivados del ácido benzoico utilizando descriptores locales de C-DFT" en #LatinXChem24 #LatinXChemComp #QSAR #DFT
Hi @LatinXChem! I'm excited to present my work titled "Electrostatic Interactions of RNA and Icosahedral Virus-like Substrates via the Nonlinear Poisson-Boltzmann Equation" #LatinXChem2024 #LatinXChemComp #Electrostatics #RNA #Viruses #Simulation @whoratz @cooperchrisd
If you want to cluster BILLIONS of molecules, fear not, we got you! Check @kennchem's work on #BitBIRCH, a new, hyper-efficient, clustering algorithm.
#LatinXChemComp #LatinXChem24
@LatinXChem
#LatinXChemComp
#Comp037
"BitBIRCH: Efficient molecular clustering algorithm"
Have tried to cluster a BILLION molecules?
If you tried the common Taylor-Butina algorithm, possibly your job was killed minutes after.
That won't have with BitBIRCH.
Calix[n]arenes are cool molecules with lots of interesting properties, so why not couple them with sigma-hole bearing groups? Check out Nicandro's work coupling coordinating and hosting capabilities of calixarenes for anion binding
#LatinXChem #LatinXChemComp #LatinXChem24
Hi! @LatinXChem , presenting my research work in the field of computational chemistry titled "Stabilization of anions in inclusion complexes through sigma hole" at #LatinXChem24 #LatinXChemComp #Comp099 #DFT #compchem #Gaussian
Sigma Holes are as intriguing as they are present in p-block chemistry! Check out the work of Dr. Mariano Rodriguez, postdoc in my group, trying to correlate sigma holes to other topological quantities
#LatinXChem #LatinXChemComp #LatinXChem24
Main group chemistry was my first love as an undergrad! Now I get to work with Leonardo and his advisor Prof. Oscar Jimenez calculating these cool reaction mechanisms involving B and P, IMO two of the most fascinating elements in p block
#LatinXChemComp #LatinXChem #LatinXChem24
Hello @LatinXChem, this is my work "Water Reduction by bisborylphosphine (BPB) and borylphosphine (BP) FLPs: Reaction Mechanism and Energy Barrier Differences." #LatinXChemComp #LatinXChem24 #Comp127 #DFT #Boron
Research projects stemming from long conversations 🍻 with experimentalists are just fantastic to watch unfold!
Check out Claudia's work regarding polaron localization in conducting polymers; extension of our work published in JCC '23
#LatinXChem #LatinXChemComp #LatinXChem24
Hi @LatinXChem
I present my research on conductive polymers using computational methods, titled 'Polaron Formation in PDTODT Oligomers Studied via Advanced DFT Analysis.'
#LatinXChem24 #LatinXChemComp
#Comp074
#compchem
Hi @LatinXChem. I’m truly sorry for not submitting my work on time due to connection issues, but I couldn’t resist sharing it! Using computational simulations to help explain experimental results on lithium extraction was so interesting. #LatinXChemComp #Comp106 #LatinXChem24
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