Will be giving two poster presentations and one talk at American Institute of Chemical Engineers (AIChE) 2022. My topics are about graphene-based fuel cell membranes, DeepCDP and a classical+ML way to study diffusion in MOFs. #AIChE2022 Pitt ChemE aiche.confex.com/aiche/2022/mee…

My first research presentation at #AIChE2022 ! in Adsorption process es using molecular simulation. Had agreat time presenting there, connecting with people and attending amazing research talks!

The American Institute of Chemical Engineers (AIChE) - Global has awarded the AIChE Ahmedabad University Student Chapter as an Outstanding Student Chapter 2021–2022, for the fourth consecutive year.

Happy to announce our new ACS Applied Materials & Interfaces publication: "Using Machine Learning Potentials to Explore Interdiffusion at Metal-Chalcogenide Interfaces"! pubs.acs.org/doi/full/10.10… This ML potential route can accelerate the design of next-gen. phase change memory element-based devices.

Excited to share my first-author publication in The Journal of Physical Chemistry ACS Publications titled "How Do Self-Interaction Errors (SIE) Associated with Stretched Bonds Affect Barrier Height Predictions?" Link: doi.org/10.1021/acs.jp… #chemtwitter #compchem

Our spring seminar series continues next Friday 3/17 with a visit from Cory Simon at Oregon State University Join us in the Mellon Institute Conference Room at 4:15!

Excited to share my latest work on "Fast Proton Transport on Graphanol: Mechanistic Insights from Machine Learning and Lattice Models", where we discover the formation of Grotthuss chains in graphanol. Preprint on ChemRxiv: chemrxiv.org/engage/chemrxi… #compchem #chemtwitter

Did you know that density functional theory with self-interaction correction can improve predictions of chemical reaction barrier heights? Priyanka Shukla The Journal of Physical Chemistry ACS Publications #chemistry #quantummechanics #DFT know-todays-news.com/theory-predict…

Happy to share my latest publication that shows exciting results for fast anhydrous proton conduction on Graphanol! Check out our computational demonstrations and findings in ACS Applied Materials & Interfaces : pubs.acs.org/doi/10.1021/ac… #compchem #chemtwitter #materialscience #FuelCells

My latest publication that uses SOAP fingerprints to accurately predict DFT electron density data by training simple neural networks. doi.org/10.3390/nano13… We call our method DeepCDP github.com/siddarthachar/… Published in MDPI Nanomaterials MDPI #compchem

Thrilled to share my latest publication in Springer Nature exploring the influence of proton conduction by functionalizing graphane on both sides rdcu.be/dkN5j link.springer.com/article/10.155…

Victor Hue explaning to Prof Karl Johnson the details of polymers adhering to calcite rocks #AIChE2023 #AIChEAnnual Molecular Systems Engineering Erich A. Müller

So much fun to see friends and colleagues at ⁦American Institute of Chemical Engineers (AIChE)⁩ 2023 Annual Meeting ⁦Pitt ChemE⁩ Reception. Stop by and see us in Celebration 4!!!

2023 CoMSEF Grad Student award winners Siddarth Achar (U Pittsburgh, advisor: J. Karl Johnson) and Wei-Tse Hsu (U Colorado, advisor: Michael Shirts) #AIChEAnnual #AIChE2023 #CoMSEF

Thanks to Computational Molecular Science and Engineering, the judges, the Johnson lab Pitt ChemE and everyone who came to my poster.

Professor Chris Wilmer Christopher E. Wilmer has just been announced as a 2024 Joan Gabel Distinguished Research Award Winner for his innovation in porous materials…the highest honor for junior researchers at the University of Pittsburgh University of Pittsburgh Swanson School of Engineering . Chris,

I’ve successfully defended my PhD!! Huge thanks to Karl Johnson University of Pittsburgh for mentoring me all these years! Also, thanks to my committee members Profess.or Profess.and @jakeith01 Derek Stewart Geoff Hutchison (@[email protected]) and Leonardo for your support. I’m excited for what’s next to come.

Excited to announce our latest paper in Angewandte Chemie with Dr. Nat Rosi's group Pitt Chemistry ! We explore controlling ligand exchange and domain composition in stratified metal-organic frameworks (sMOFs) using ligand sterics. Link to the paper here: onlinelibrary.wiley.com/doi/10.1002/an…

✨ Exciting news!! ✨ Thrilled to share that my paper, “Atomic ionization: sd energy imbalance and Perdew–Zunger self-interaction correction energy penalty in 3d atoms”, is now published in PNAS!! 🎉 🗒️Read it here: pnas.org/doi/10.1073/pn… #PNAS #DFT #FLOSIC #QuantumChemistry