Mark A. Ratner Postdoctoral Scholar at Northwestern Automated Computational Methods, Heterogeneous Catalysis, and Machine Learning Interatomic Potentials
Tuscaloosa, Alabama
Joined June 2020
- Tweets187
- Following1.3K
- Followers459
- Likes382
Pinned Tweet
I am happy to announce that I was awarded the 2022 DOE CSGF to continue my studies at @UofAlabama with Dr. Szilvási (@SzilvasiGroup). It is also an honor to be the first student pursuing a Ph.D. within the state of Alabama to receive this award.
Tristan Maxson retweeted
Defect simulations are notoriously sensitive to the many choices required 👨💻📊
In this Perspective, Alex Squires @lonepair @scanlond81 and I highlight best practices in calculating 𝘢𝘯𝘥 𝘳𝘦𝘱𝘰𝘳𝘵𝘪𝘯𝘨 point defect properties, hoping to establish guidelines for this field 🌟
Tristan Maxson retweeted
CO puzzle is a fundamental issue in modeling heterogeneous catalysts. We show that a simple, self-consistent DFT+U scheme applied to the C and O p orbitals restores the experimental site preference, vibrational frequency, and adsorption energies within ±0.1 eV
Tristan Maxson retweeted
If you are interested in the multi-scale simulation of polymer transformations, we created to tutorial how to apply our MUSIK approach that can provide agreement with experiments without parameter fitting.
Congrats, @sophyia__ !
chemrxiv.org/engage/chemrxiv…
An article I co-authored (with Gbolagade Olajide and @SzilvasiGroup) just came out in @ACSCatalysis. In this work, we show that MLIPs can reveal some cases where atoms appear to disappear under in situ TEM microscopy due to low barriers and thermal motion.
If you work with experimental in situ TEM for catalysis or as a computational researcher looking to simulate TEM, please take a look at our article. Also special thanks to Toma Susi and the abTEM developers for assistance in setting up the proper simulation parameters.
We also supply the inputs on Zenodo to assist with other computational researchers who wish to simulate their own systems under in situ conditions. zenodo.org/records/17155384
Tristan Maxson retweeted
Wiley shot a video about our recent @angew_chem Novit paper.
Paper is here: onlinelibrary.wiley.com/doi/…
Tristan Maxson retweeted
Thank you @nvidia for supporting my group's research on applying machine learning interatomic potentials in materials science via an #NVIDIAGrant from @NVIDIAAIDev.
Tristan Maxson retweeted
Published in #AngewandteChemieNovit: Global optimization via machine learning interatomic potentials enables identifying more realistic and stable of supported nanoparticles. By Tibor Szilvási & co-workers (@SzilvasiGroup). Read it here: doi.org/10.1002/anov.70008
Happy to have the my nanoparticle simulation work out in the new Angewante Novit (@angew_chem) open access journal!
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/…
Tristan Maxson retweeted
Our materials science-focused MLIP benchmark dataset that goes beyond energy and forces is out in @JCIM_JCTC.
Congrats, @tgmaxson, @soyemiademola, @XZhangChem, and Benjamin Chen!
pubs.acs.org/doi/full/10.102…
Tristan Maxson retweeted
Comp. chem. = Protestantism. All QM codes are incompatible; each hopes for supremacy and pretends the others don't exist.
Materials science = Catholicism. All codes work w/ the ASE; everyone privately criticizes the ASE and dreams of a new order but no one wants to break unity.
Tristan Maxson retweeted
Breaking the fifth wall - social media team is headed to Atlanta for @NAM29NACS ! @JWHarrisCatal @SzilvasiGroup
Tristan Maxson retweeted
New paper is out in Journal of Catalysis. We wrote a comprehensive review on the application of machine learning potentials in heterogeneous catalysis.
Congrats Jide, Khagendra, Sophia, and Ademola!
sciencedirect.com/science/ar…
Great work by some of the others in the Szilvasi group on how MLIPs and catalysis interface together and the future directions.
If you are interested in catalysis and machine learning, we wrote a comprehensive review on the application of machine learning potentials in heterogeneous catalysis.
chemrxiv.org/engage/chemrxiv…
Tristan Maxson retweeted
If you are interested in catalysis and machine learning, we wrote a comprehensive review on the application of machine learning potentials in heterogeneous catalysis.
chemrxiv.org/engage/chemrxiv…