Modeling Method for Semicrystalline Polymers Controlling Aspects of the Morphology at the Molecular Scale for the Study of Mechanical and Physicochemical Properties https://t.co/PSh2mRPYZM from @MedeAsoftware @IFPENinnovation and @LCPlab @INC_CNRS @UnivParisSaclay#Compchem
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[#Formation] 👏 Nous saluons le retour des #maths en 1re ! La réforme du #bac avait contribué à réduire le nombre de jeunes dans les carrières #scientifiques & #techniques, et la part des #Femmes
L'#ingénierie recrute plus de 80 000 collaborateurs/an !
➡️ https://t.co/5oo9yYRtLI
Applications of the Vienna Ab initio simulation package, DFT and molecular interaction studies for investigating the electrochemical stability and solvation performance of non-aqueous NaMF6 electrolytes for sodium-ion batteries https://t.co/bJaIjYek8L #Medea_VASP@MedeAsoftware
Packing of inhibitor molecules during area-selective atomic layer deposition studied using random sequential adsorption simulations
https://t.co/SCz0O5ZUEM #MedeA_VASP@MedeAsoftware#compchem
Replacing liquid electrolytes with #polymers could make lithium-ion #batteries safer. To push the needle forward on this research, TRI created an open-source database that includes raw data & analysis functions.
Check it out👇 https://t.co/Es5jXm4HVp
Early prediction of ion transport properties in solid polymer electrolytes using machine learning and system behavior-based descriptors of molecular dynamics simulations | ChemRxiv https://t.co/CQ5NNOm7hz @ToyotaResearch with #MedeA_LAMMPS#PCFF+ @MedeAsoftware#compchem
Find info on 93 of the elements in ECHA's database of chemicals.
➡️ Download the interactive #TableOfElements: https://t.co/R4hr3ccW41
���🏼Click on the elements and get information on their properties and use.
Former MolSSI Software Fellow Igor Gaidai is lead author on a new pub in Scientific Reports, “Molecular Dynamics on Quantum Annealer,” where the authors demonstrate a practical prospect of using quantum annealers for simulation of MD. #compchem
https://t.co/0onyc5MuOe
I am recruiting PhD students to start next fall at @Princeton! If you're interested in clean #water and #energy tech and have a strong background in #engineering, #chemistry, and #datascience, I invite you to apply. Apps due Jan 3rd.
https://t.co/nU4qE6fpMI
Benoit Minisini presents “Large-scale modeling using #MLPs” at Matériaux 2022. The innovative capability is fully integrated in #MedeA enabling #materials researchers to create interatomic potentials & apply them in molecular dynamics simulations.https://t.co/zCiOCnhhub #compchem
Today, we hosted (in hybrid mode) the Colloquium by Prof. Weitao Yang (Duke University) at the Humboldt University in Berlin!
"Density Functional Theory: Correcting Systematic Errors and Predicting Photoemission and Photoexcitation Spectroscopy from Ground State Calculations"
¡A 8° DE FINAL EN COMBINADO!
Argentina 🇦🇷 ganó sus dos partidos de la Zona 6 para clasificar a la siguiente instancia.
Ayer fue victoria sobre Turquía 🇹🇷 por 22 a 15, y hoy sobre Mauricio 🇲🇺 por 21 a 7.
¡Vamos Argentina! 🇦🇷
#Bochas