HeydenLab

Mechanistic Insights into Light Alkane Dehydrogenation over Coordinatively Unsaturated Zr Sites on Zirconia | ACS Catalysis pubs.acs.org/doi/pdf/10.102…

Hydrogen Adsorption over Transition Metals in Water | The Journal of Physical Chemistry C pubs.acs.org/doi/10.1021/ac…

Impact of microkinetic modeling assumptions on predicted kinetics and mechanisms over undercoordinated sites. Just published in npj comput mater rdcu.be/eTGEY

Congrats to the team! Beautiful mathematical proofs and AD implementation for DKRCs. Degrees of rate control and AutoDiff-driven direct sensitivity analysi... sciencedirect.com/science/articl…

Nice collaboration with the Medlin group: Investigating the Kinetics of Methyl Acetate Hydrogenolysis over Copper: A Combined Experimental and Computational Study | The Journal of Physical Chemistry C pubs.acs.org/doi/full/10.10…

Through the development of metal–organic frameworks, 2025 chemistry laureates Susumu Kitagawa, Richard Robson and Omar Yaghi have provided chemists with new opportunities for solving some of the challenges we face. Following the laureates’ groundbreaking discoveries, researchers have created numerous different and functional metal–organic frameworks (MOF). So far, in most cases, the materials have only been used on a small scale. To harness the benefits of MOF materials for humanity, many companies are now investing in their mass production and commercialisation. Some have succeeded. For example, the electronics industry can now use MOF materials to contain some of the toxic gases required to produce semiconductors. Another MOF can instead break down harmful gases, including some that can be used as chemical weapons. Numerous companies are also testing materials that can capture carbon dioxide from factories and power stations, to reduce greenhouse gas emissions. Some researchers believe that metal–organic frameworks have such huge potential that they will be the material of the twenty-first century. #NobelPrize

BREAKING NEWS The Royal Swedish Academy of Sciences has decided to award the 2025 #NobelPrize in Physics to John Clarke, Michel H. Devoret and John M. Martinis “for the discovery of macroscopic quantum mechanical tunnelling and energy quantisation in an electric circuit.”

2 new, open TT faculty positions at the University of South Carolina in the Department of Chemical Engineering - open rank. Area of high interest: advanced batteries: uscjobs.sc.edu/postings/188088 and separations: uscjobs.sc.edu/postings/191233

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

New paper in @ACSCatalysis 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 (@UMichChE) pubs.acs.org/doi/full/10.10…

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…

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

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

@marcporosoff I don’t think I have in the last 15 years. Not a big believer in their review process. I know it is getting more common to suggest reviewers on a proposal but I don’t think it is a good idea for science.

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

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

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

"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…

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