Ananth Govind Rajan

New open access article online: Scalable nanopatterning of organic light-emitting diodes beyond the diffraction limit. go.nature.com/4qdnXDp

The code underlying the unsteady-state kinetic modeling approach is available open-source on GitHub at github.com/agrgroup/Trans…. Further, the research paper can be accessed at: advanced.onlinelibrary.wiley.com/doi/10.1002/ad… The work was led by PhD student @shivam_che and is the result of a fulfilling collaboration with @Shell, involving Dr. Amar Deep Pathak and Dr. Nishant Sinha. We look forward to the Wiley special collection on "Applications of AI and Computational Methods in Materials and Molecular Design for Decarbonizing the Energy Sector," in which this work will be featured. We hope that the research community finds this work useful, and we look forward to engaging with the users of the code.

I am happy to share our recent publication in @wileyinresearch's Advanced #Theory and #Simulations, titled "Transient Microkinetic Modeling of Electrochemical Reactions: Capturing Unsteady Dynamics of CO Reduction and Oxygen Evolution." Electrochemical reactions, such as CO2/CO reduction and oxygen evolution, lie at the heart of sustainable energy conversion technologies, including water electrolyzers and CO2-utilization systems. However, traditional microkinetic models of electrochemical reactors have focused almost exclusively on steady-state behavior, rather than on the transient dynamics observed in experimental measurements. In this work, we: 🔹 introduce an unsteady-state microkinetic modeling (USS-MKM) framework that captures time-dependent reaction dynamics; 🔹 implement potential sweeping to realistically simulate experimental protocols, such as linear sweep and staircase voltammetry; 🔹 validate the approach against both steady-state modeling and experimental current-potential data; and 🔹 demonstrate automation and scalability, enabling larger electrocatalytic reaction networks to be analyzed and visualized.

🧵 INTRODUCING PyFOCK I’ve wanted to write my own DFT code ever since I first learned what DFT actually does. Not use one. Not wrap one. Build one. Today, I’m sharing PyFock ⚛️ github.com/manassharma07/…

📄 Read more about our work on transient microkinetic modeling of electrochemical reactions (CO reduction & OER) here: 🔗advanced.onlinelibrary.wiley.com/doi/10.1002/ad… @chemengiisc #Electrocatalysis #Microkinetics #CO2Reduction #OxygenEvolution #Catalysis

Last week, I had a great experience presenting my poster on our recently published work in ADTS at @ICCCU123775! Lots of engaging discussions and insightful feedback, plus a fun chat with Prof. @maiti_iitb. #ICCCU25 #Catalysis

It also enables predictive EDL modeling and can be integrated into implicit solvation models for quantum calculations. The work was led by Hari R. Sudhakar (@iitbombay → @MIT), in collaboration with @ankurg90 (@CUBoulder).

(3/3) Excluded-volume electrostatics matter for EDL structure, but only modestly for capacitance. Overall, this classical first-principles framework clarifies key electrochemical phenomena.

Happy to share our latest work from @chemengiisc @iiscbangalore, published in @APSphysics @PhysRevE. We present a modified, parameter-free theory to predict electrical double-layer (EDL) capacitance: journals.aps.org/pre/abstract/1…

Looking forward to the Materials Research Society (@Materials_MRS) Fall Meeting in Boston later this week, where I will present our latest research from @chemengiisc @iiscbangalore. I am honoured to be designated an "MRS Communications Early Career Distinguished Presenter" at the meeting and acknowledge international travel support from @ANRFIndia. ✅ Contributed Talks • Size and Chemical Environment Control Defect Structure in 2D MoS₂—From Irregular to Triangular Nanopores Session: NM05.01 | Date: Mon, Dec 1, at 11:30 AM | Venue: Sheraton, Back Bay A • Machine Learning Accelerates Exploration of Nanoporous 2D Materials for CO₂ Capture and Massive Reaction Networks for Carbon Conversion Session: MT04.03 | Date: Tue, Dec 2, at 11:15 AM | Venue: Hynes, Room 312 🏅 MRS Communications Early Career Distinguished Presenter Talk Entropy, Energy, and Temperature in Nanoscale Systems—Impact of a Relative Energy Window in Microcanonical Statistical Mechanics Session: MT02.04 | Date: Tue, Dec 2, at 2:45 PM | Venue: Hynes, Room 313 🎤 Invited Talk Designing Functionalized 2D Material Membranes for Seawater Desalination: New Insights from Ab Initio Force Fields Session: NM03.06 | Date: Wed, Dec 3, at 9:30 AM | Venue: Sheraton, Back Bay C 📌 Session Chair 2D Channels and Membranes II Session: NM03.08 | Date: Wed, Dec 3, at 3:30 PM | Venue: Sheraton, Back Bay C Looking forward to engaging with the global materials science community. If you are attending, please feel free to connect!

I’ve lost count of how many times people have asked me for an “easy intro” to TURBOMOLE. So I finally made one 😄 Thrilled to partner with @TurbomoleX for a weekly tutorial series! Episode 1 is out now 🎥 youtu.be/WN1pUj6FC0g Geom opt + vib freq demonstrated for ibuprofen.

Excited to share our latest collaborative work in @NaturePhotonics: nature.com/articles/s4156… Prof. Chih-Jen Shih’s team at @ETH_en developed scalable nanoscale OLEDs with 100,000 PPI and 100 nm pixels, well below the diffraction limit! Our group at @chemengiisc @iiscbangalore conducted molecular simulations to reveal surface-active, oriented emitting molecules, which are key to polarized light emission. #NaturePhotonics #OLED #Nanotech #IISc #ETHZurich #Photonics #MolecularDynamics

Sub-diffraction-limit nanopatterning of organic LEDs—achieving ~100 nm pixels and densities up to 100,000 ppi. By Tommaso, Jiwoo Oh, Shuangshuang Zeng & Chih-Jen Shih @sudhirdubey1983 @ananthgr nature.com/articles/s4156…

The journey begins... Setting up my Language Sciences and Intelligence (LSI) group at IIT Jodhpur. Looking for students & collaborators to work at the intersection of language cognition, data science & AI. Grateful to all my mentors & collaborators for their guidance & support.

Please apply to @iiscbangalore @chemengiisc before 27th October at admissions.iisc.ac.in. Looking forward to interacting with some of you during our mid-year admission interviews!

Our group (agrgroup.org) at @iiscbangalore @chemengiisc seeks PhD candidates to tackle exciting problems in computational catalysis, AI/ML for materials design, and modeling/simulations of nanoporous materials, 2D material synthesis, and interfacial phenomena.