We welcome Shivam from MNIT Jaipur and Madhavan from IIT Tirupati to the group! Shivam is a PhD student and will be working on machine learning for the discovery of catalysts and mechanisms, while Madhavan is an MTech (Research) student Read More …
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Shiv Kumar won the Oral Presentation Prize at CHEMTSF-2022
Congratulations to Shiv Kumar for being awarded the oral presentation prize at the “CHEMTSF” conference at IIT Roorkee!
Postdoc position available under the Raman/IoE fellowship scheme
A postdoctoral associate position under the CV Raman/Institute of Eminence (IoE) scheme at IISc is available in the group. Candidates should have experience in one or more of the following fields: machine learning, density functional theory, molecular dynamics, and/or kinetic Read More …
Project associate position available to work on computational catalysis
We have an opening for a project associate to work on computational modeling of CO2 electroreduction to CH4 on Cu & MoS2 surfaces. Prior background in molecular modeling is expected. Please send your CV and cover letter via email with Read More …
Sayan’s review article on CVD modeling now out in iScience
Sayan Bhowmik and Prof. Ananth Govind Rajan’s review article titled “Chemical vapor deposition of 2D materials: A review of modeling, simulation, and machine learning studies” was published in the open-access journal iScience recently. Congratulations!
Bharat’s work on water desalination via hBN was published in JPCB
Dr. Bharat Bhushan Sharma and Prof. Ananth Govind Rajan’s work entitled “How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination via Nanoporous Hexagonal Boron Nitride” was recently published in The Journal of Physical Chemistry B (JPCB). Congratulations!
Welcoming new students Pradeep, Srinibas, and Piyush to the group!
Dhondi Pradeep, who recently finished his Masters in Chemical Engineering from the Indian Institute of Technology Roorkee has joined the group as a PhD student. Srinibas Nandi and Piyush Sharma, who recently finished their Bachelors in Chemical Engineering from IIT Read More …
Research on modulating nanofluidics using atomic-scale defects now in Nano Letters
Atomic-scale defects are ubiquitous in nanomaterials, yet their role in modulating fluid flow is inadequately understood. Hexagonal boron nitride (hBN) is an important two-dimensional material with applications in desalination and osmotic power. Although pristine hBN offers higher friction to the Read More …
Paper on water splitting kinetics published in ACS Catalysis
Commercial water-splitting electrolyzers operate at elevated temperature and pressure. Here, we develop a general framework for describing the coupled effects of temperature, pressure, and pH on various phenomena relevant to the oxygen evolution reaction (OER) involved in water splitting. These Read More …
Research on gas separation via graphene nanopore ensembles published in ACS Nano
Our collaborative work with the research groups of Profs. Daniel Blankschtein and Michael Strano at MIT, on gas transport through graphene nanopore ensembles, was published in ACS Nano. The paper can be accessed here: https://pubs.acs.org/doi/abs/10.1021/acsnano.0c09420.