MolMD Group

We study the physics and chemistry of materials in energy storage devices and electrocatalysis using atomistic computational methods | PI: @Rajput_NavNidhi

[American Institute of Chemical Engineers (AIChE) @ChEnected]

Abstract Submissions for #Battery2024 close this Wednesday, August 14! Submit Today - https://t.co/IjVQHvnB5p

Engage with scientists, engineers, and policy makers exploring current advancements in storage materials, devices, and systems. Register Today - https://t.co/uol4zEByiK

[American Institute of Chemical Engineers (AIChE) @ChEnected]

We have great news! The early bird registration deadline for the Battery and Energy Storage Conference has been extended to Friday, October 13th. That means you can still save on registration to join this unique event. Learn more at: https://t.co/Jq0nkKNYoZ

[American Institute of Chemical Engineers (AIChE) @ChEnected]

Meet the keynote speakers for the Battery & Energy Storage Conference! Monday, Oct. 2nd is your last chance to use early bird savings. Join us to explore the most cutting-edge program in energy technology. Register & meet the rest of our guest speakers: https://t.co/xInLCphNgJ

[MolMD Group @molmd_group]

I am excited to be on the organizing committee for this year’s Battery and Energy Storage Conference! This year, we are holding the event at Argonne National Laboratory in Lemont, IL.

[MolMD Group @molmd_group]

Out in @Patterns_CP

[Rasha Atwi @atwi_rasha]

We studied structural and dynamical properties of Li-S battery electrolytes using 56 cosolvents from 16 chemical classes and categorized the solvents based on diffusion mechanism. This aims to guide selecting binary solvents for optimal polysulfide solubility & transport props.

[Karthish Manthiram @KManthiram]

I have been thinking a lot about what John Goodenough stood for in his life and the things we will remember him by.

He had a knack for engaging folks with contagious enthusiasm on any subject. He found everything to be a source of humor, be it batteries or death. As kids, my sister and I could be entertained for hours sitting on the couch with him. He had a laugh that would echo through the hallways and through any gathering he was at.

He was profoundly simple. He owned very few things and knew that material possessions were not a source of lasting joy. The oldest car in the parking lot was likely to be his, and if it got him from point A to point B, that was enough.

He wanted to be the best at anything he did - not just in his research, but even as that car weaving through lanes on the highway getting to its destination ahead of everyone else.

He defined what it meant to be interdisciplinary - a trained physicist who surrounded himself with chemists and materials scientists. This collection of people from very different backgrounds were able to achieve something together that few thought possible.

I'm glad that John saw the talent and potential that a young scientist from a small village in India had when he recruited my dad @Manthiram_UT as a postdoc, and I'm thankful to have had the chance to be influenced by his way of thinking and approach to life.

John, we will miss you. 🔋

[MolMD Group @molmd_group]

Had such an amazing time attending the MOLSSI workshop. Thanks to all the organizers
https://t.co/EFRTASYYfo

[Rasha Atwi @atwi_rasha]

Out in @NatureComms! Our collaboration with @LifeAtPurdue and @PNNL shows the high-voltage compatibility of dilute electrolytes for Li metal batteries using non-polar solvents. We helped characterize the electrolyte stability and interfacial behavior. https://t.co/rchTTqqy25

[Rasha Atwi @atwi_rasha]

Check out our preprint on identifying optimal electrolyte compositions for lithium-sulfur #batteries and the accompanying database of computed electrolyte properties publicly available at https://t.co/ICNyLb6sEz #compchem #EnergyStorage

[MolMD Group @molmd_group]

Our preprint on #lithiumsulfur batteries is now available. We introduce ComBat, a publicly available database of computed electrolyte properties used to identify solvents that reduce polysulfide solubility without compromising transport properties.

https://t.co/CZ7yYl4qL7

[MolMD Group @molmd_group]

For those at #F22MRS, check out @atwi_rasha's talk on Friday! Can't wait to share our work on #Battery electrolyte modeling🤗

@Materials_MRS

[MolMD Group @molmd_group]

Our new website is live! Please check it out for openings in our group!

#compchem #research #EnergyStorage

https://t.co/2Bc4RX1Hhd

[MolMD Group @molmd_group]

MISPR contains workflows for computing various properties of individual molecular species or complexes (BDE, NMR, redox potentials, ...) as well as molecular ensemble properties (RDF, cluster analysis, viscosity, ...)
#compchem

[MolMD Group @molmd_group]

In our new paper in @SciReports, we describe MISPR, an open-source Python package that we developed to automate and integrate DFT and MD simulations by building upon the tools from the #MaterialsProject.

Code: https://t.co/Wc4xgtCVQG
https://t.co/vjPTX2CEKT

[MolMD Group @molmd_group]

Full description here: Materials Science and Chemical Engineering: Req 2203102

Lab Website: https://t.co/BqenukqKlI
https://t.co/Gb1FhaM4oG

[MolMD Group @molmd_group]

Looking for a #Postdoc with experience in density functional theory calculations, molecular dynamics simulations, and machine learning. Should you be interested, please send your CV at [email protected]

[SBU College of Engineering & Applied Sciences @CEASSBU]

MSCE Prof @Rajput_NavNidhi and a team of researchers @stonybrooku and @PNNLab developed a novel computational framework to accurately predict stable species in complex liquid solutions, published in @NaturePortfolio. @atwi_rasha @RajputLab1 Learn more: https://t.co/XsSCqzoQOK

[Nature Computational Science @NatComputSci]

. @Rajput_NavNidhi, @atwi_rasha and colleagues (@RajputLab1, @stonybrooku, @PNNLab) propose an automated, high-throughput computational framework to predict stable species in solutions by computing the NMR chemical shifts (https://t.co/XFjxHSeWxm). https://t.co/aBjsmbIwZf

[Rasha Atwi @atwi_rasha]

Check out our latest work that addresses some of the most challenging aspects of computational NMR, via a fully automated high-throughput framework!

Paper: https://t.co/nN6IJKNKp2
Research Briefing: https://t.co/bbCvUYlHPH
Code: https://t.co/dCeexMbYLT