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Developing new MD-based assessment tools is key to involving classical modeling in materials development. Recently, we established a framework to understand ion/water/fuel transport in Fuel Cell Membranes. Grateful to Mohammad R for the nice work. doi.org/10.1039/D2TA04…

MD is extremely helpful in clarifying molecular mechanisms of soft matter phenomena observed by electron microscopy. Thanks to #Martini3 developed by Siewert-Jan Marrink, and grateful to Prof. R Haag's group for the experimental work doi.org/10.1002/marc.2…

#PEDOT:PSS is a big challenge for simulations because of the internal interfaces between PEDOT-rich and PEDOT-poor domains. Hesam Makki had a go and the model seems robust and reliable – What should be looked at next? #bioelectronics pubs.rsc.org/en/content/art…

Based on a previously acquired knowledge, Mohammad designed a new ion exchange membrane with 50% larger ion diffusion rate and a similar methanol cross over for fuel cell applications. Is in silico polymer design becoming a normal practice in future? pubs.acs.org/doi/10.1021/ac…

A surprisingly robust supramolecular organization in amorphous IDTBT is revealed by classical simulations performed by Hesam Makki at MIF with Colm Burke and Alessandro Troisi go.acs.org/70x

Just out today in JACS! In this paper led by (now Dr.) Garrett LeCroy, with Christine Luscombe Natalie Stingelin Alessandro Troisi and Frank “I’ll Never Be On Social Media” Spano we study intrachain and interchain charge transport in conjugated polymers…1/7 pubs.acs.org/doi/10.1021/ja…