Cover art for our recent publication on how to connect to the correct measured bulk ion concentration in interface simulations using machine learning interatomic potentials is out! pubs.acs.org/doi/full/10....

Interfacial ion concentrations can differ from measured bulk concentrations that affect electrocatalysis among others. We show a simple method to connect to the correct bulk ion concentration at interface simulations using machine learning interatomic potentials. pubs.acs.org/doi/10.1021/...

Our new ACS Editor's Choice paper in ACS Catalysis explains the limitations of in situ TEM to characterize catalyst site dynamics. We show that in situ TEM can miss catalyst restructuring under ammonia and methanol synthesis conditions due to temporal resolution limitations.

@andrewrosen.bsky.social highlights @tibor-szilvasi.bsky.social’s work using ML potentials to model supported Ag nanoparticles - revealing that idealized shapes don’t match experiments below 8 nm. Read the Highlight: onlinelibrary.wiley.com/doi/10.1002/... #AngewandteChemieNovit

Wiley shot a video about our recent Angewandte Chemie Novit paper. Paper is here: onlinelibrary.wiley.com/doi/full/10....

Thank you NVIDIA for supporting my group's research on applying machine learning interatomic potentials in materials science via an #NVIDIAGrant from NVIDIA AI Development.

The cover is out for our paper "Modeling the Behavior of Complex Aqueous Electrolytes" where we show how machine learning interatomic potentials can provide insights into the structure of electrolytes. Paper: pubs.acs.org/doi/10.1021/...

My Introducing profile is out in Angewandte Chemie. onlinelibrary.wiley.com/doi/10.1002/...

ChemistryViews published a highlight article on our recent Angewandte Chemie Novit paper where we show how to simulate supported nanoparticles under experimental conditions in quantitative agreement with benchmark measurements. www.chemistryviews.org/how-metal-su...

The cover feature for our Angewandte Chemie Novit publication is out. Congrats, Tristan Maxson! onlinelibrary.wiley.com/doi/abs/10.1...

Thank you American Chemical Society COMP division for the OpenEye Cadence Molecular Sciences Outstanding Junior Faculty Award in Computational Chemistry!

A potentially carrier defining paper is out in @angew_chem Novit! We show how to simulate supported nanoparticle catalysts with 1-5 nm in diameter under experimental conditions in quantitative agreement with benchmark microcalorimetric measurements onlinelibrary.wiley.com/doi/10.1002/...

Cover is out for our paper "Multiscale Simulation of the Depolymerization of Dehydrochlorinated Polyvinyl Chloride". We use our MUSIK multiscale simulation framework to explain why depolymerization stops when catalyst and polymer are still available. doi.org/10.1021/acs....

Our materials science-focused MLIP benchmark dataset that goes beyond energy and forces is out in Journal of Chemical Information and Modeling. Congrats, Tristan Maxson, Ademola Soyemi, Xinglong Zhang, and Benjamin WJ Chen! pubs.acs.org/doi/full/10....

Our contribution to the Athanassios Z. Panagiotopoulos Festschrift is now online. We show how to model complex aqueous electrolytes with realistic (0.1 M) concentrations at DFT-quality in agreement with experiments. pubs.acs.org/doi/full/10....

New preprint is out on how to model complex aqueous electrolytes such as sodium sulfate using machine learning interatomic potentials in agreement with experiments. Congratulations, Ademola Soyemi! Thank you U.S. Department of Energy (DOE) for funding! arxiv.org/abs/2507.10498

Interested in constant chemical potential simulations at interfaces? We developed a simple method that allows DFT-quality constant chemical potential simulations. Congrats Ademola. Thank you @energygov.bsky.social for funding. arxiv.org/abs/2506.01050

New study is out on the depolymerization of dehydrochlorinated polyvinyl chloride using our multiscale simulation framework (MUSIK). Our work explains why depolymerization is incomplete and provide guidance on how to improve by catalyst design. chemrxiv.org/engage/chemr...

My group is going to NAM29. Attend our presentations if you can.

The Future issue of the AIChE Journal is out with our proposed multiscale simulation framework to study plastic transformations. Congratulations, Sophia! aiche.onlinelibrary.wiley.com/doi/full/10....

Hello, world!