The chemical engineering program at the University of South Carolina is still accepting applications for fall admission to our Ph.D. program. There is no application fee.

First principles material screening and trend discovery for the development of perovskite electrolytes for proton-conducting solid oxide fuel cells. sciencedirect.com/science/articl…

No words needed

A good friend …

A long overdue paper. A nice piece of work from Wenqiang. Machine Learning Accelerated First-Principles Study of the Hydrodeoxygenation of Propanoic Acid | ACS Catalysis pubs.acs.org/doi/10.1021/ac…

Beautiful work from Mehdi Zare et al. on polymer melt-phase effects on Pt upcycling catalysis. Free to download before 10/25. authors.elsevier.com/a/1jjHD9URZ7rP…

Another nice study from Mehdi and Dia. Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal Surfaces | Journal of Chemical Theory and Computation pubs.acs.org/doi/10.1021/ac…

Interested in entropy effects in computational catalysis? Investigation of Ethane Dehydrogenation and Hydrogenolysis on Pt(111), Pt(211), and Pt(100): Bayesian Quantification and Correction of DFT-Based Enthalpic and Entropic Uncertainties | ACS Catalysis pubs.acs.org/doi/10.1021/ac…

We are excited to announce that abstract submission for NAM29 is open! Abstracts are due November 22, 2024. See aiche.confex.com/aiche/nams25/c… for more information. We look forward to seeing you in Atlanta!

Introducing Meta’s Open Materials 2024 (OMat24) Dataset and Models! All under permissive open licenses for commercial and non-commercial use! Paper: arxiv.org/abs/2410.12771 Dataset: huggingface.co/datasets/fairc… Models: huggingface.co/fairchem/OMAT24 🧵1/x

"As strongly requested by the reviewers, here we cite some references [[35], [36], [37], [38], [39], [40], [41], [42], [43], [44], [45], [46], [47]] although they are completely irrelevant to the present work." sciencedirect.com/science/articl…

The state of the chemicals industry: Time for bold action and innovation mck.co/3ZXlTFA via McKinsey & Company

npr.org/2025/02/18/nx-…

Shout out to Zeeshan and his team for organizing our groups exhibit at this year’s E-week. Thank you!

I highly recommend the book NEXUS from Harari published by Random House global.penguinrandomhouse.com/announcements/…

Adsorption model inside porous media (Zeolite) in presence of liquid. Another one from HeydenLab. pubs.acs.org/doi/full/10.10…

Nice collaboration between the Pagan-Torres, Chen, and Heyden groups: Reactor Evaluation and Active Site Identification of Molybdenum Carbid... sciencedirect.com/science/articl…

Understanding the Effect of Platinum Particle Size on Ethane Dehydrogenation and Hydrogenolysis: Particle-Based Microkinetic Modeling at Finite Conversion | ACS Catalysis pubs.acs.org/doi/full/10.10…

New paper in ACS Catalysis on the Use of Large Language Models for Extracting and Analyzing Data from Heterogeneous Catalysis Literature describing an approach to rapidly screen through a large body of literature with the aid of LLM (Michigan Chemical Engineering) pubs.acs.org/doi/full/10.10…

Beyond-DFT results without breaking the bank. 😎 nature.com/articles/s4155…