@HSDhattarwal

PostDoc Associate at @RutgersChem with @rcremsing. Ph.D. @iitdelhi

 New Brunswick, NJ
Joined May 2012
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  • Following93
  • Followers56
3Media
In this new preprint, we show how iodide polarization fluctuations enhance Ag⁺ diffusion—linking molten salt dynamics to the “electronic paddle-wheel” in superionic solids. arxiv.org/abs/2509.08143
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Rick Remsing@rcremsing22 Aug 2025
New preprint with Colin Hylton-Farrington on halide perovskites - lone pair-induced off-centering and octahedral tilting are not coupled 👀 arxiv.org/abs/2508.15607
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Thrilled to announce I've received the ⁦@AmerChemSociety⁩ ⁦@ACSCOMP⁩ ⁦@WileyGlobal⁩ Outstanding Postdoc Award! 🎉 Huge thanks to Prof. ⁦@rcremsing⁩ , for his unwavering support and guidance. #ACSComp #Wiley #Postdoc #Chemistry #Awards
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Our new work 🚀 in @rcremsing lab highlights how electronic paddlewheels modulate time-dependent friction, impacting diffusion in solid-state ionic conductors: arxiv.org/abs/2504.16704 #compchem #MaterialsScience #MachineLearning

Electronic Paddlewheels Impact the Dynamics of Superionic Conduction in AgI

Solid-state ion conductors hold promise as next generation battery materials. To realize their full potential, an understanding of atomic-scale ion conduction mechanisms is needed, including ionic...

arxiv.org
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FortranTip@fortrantip16 Jan 2024
Gfortpy by Robert Farmer enables Python >= 3.7 to call Fortran code compiled by gfortran >= 8 by reading the .mod files it creates. You only need to have your code in a module and compiled as a shared library, with no annotations or other changes needed. github.com/rjfarmer/gfort2py

GitHub - rjfarmer/gfort2py: Library to allow calling fortran code from python

Library to allow calling fortran code from python. Contribute to rjfarmer/gfort2py development by creating an account on GitHub.

github.com
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Our paper on the effect of Ionic Iiquids in the capacitive performance of water-in-salt electrolyte is out in @JPhysChem
The Journal of Physical Chemistry@JPhysChem9 Jan 2024
.@HSDhattarwal and Prof. Hemant K. Kashyap assessed the capacitive performance of combination two of the best electrolytes: Ionic liquids and Water-in-salt electrolytes using constant potential simulations. go.acs.org/7CT

Unveiling the Influence of Ionic Liquid on the Interfacial Structure and Capacitive Performance of...

Abstract. Recent studies have shown that adding nonvolatile ionic liquids can significantly expand the electrochemical stability window of water-in-salt el

pubs.acs.org
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Rick Remsing@rcremsing2 Jan 2024
Our paper on electronic paddle-wheels in solid-state ion conduction is now online at @NatureComms !! 🔋 nature.com/articles/s41467-0…
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Rick Remsing@rcremsing15 Dec 2023
Now in @JChemPhys ! doi.org/10.1063/5.0175808

Modeling nuclear quantum effects on long-range electrostatics in nonuniform fluids

Nuclear quantum effects play critical roles in a variety of molecular processes, especially in systems that contain hydrogen and other light nuclei, such as wat

pubs.aip.org
Rick Remsing@rcremsing12 Sep 2023
New preprint on some ways to speed up path integral simulations: arxiv.org/abs/2309.04613
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Ellen Zhong
@ZhongingAlong14 Dec 2023
I am recruiting PhD students @PrincetonCS interested in ML applications in bio! Our group aims to define new problems for AI in molecular & structural bio. We work at the intersection of many areas incl 3D vision & generative modeling for proteins. Plus we make useful tools!❄️🐉
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Unwrapping an early Christmas gift from @rcremsing…the logo does shine bright 🤩
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Our recent work in @rcremsing’s lab explores the coordination between anion rotation and cation diffusion, aka paddle-wheels, in monatomic solid state electrolytes
Rick Remsing@rcremsing2 Jun 2023
Latest from @HSDhattarwal, with former undergrad Rahul, bridges ion conduction mechanisms in molecular and monatomic solid-state electrolytes with electronic paddle-wheels 🔋🏓🛞 arxiv.org/abs/2306.00139
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Check out our latest publication on long-range ML molecular dynamics. Our SCFNN model learn relevant physics behind electric response and accurately predicts dielectric saturation at higher fields. #compchem #MachineLearning #neuralnetworks @JPhysChem pubs.acs.org/doi/10.1021/acs…

Dielectric Saturation in Water from a Long-Range Machine Learning Model

Abstract. Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time sca

pubs.acs.org
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Rick Remsing@rcremsing20 Jan 2023
Very happy that our @JPhysChem B perspective on modeling long range interactions with LMF theory is out now! 😁 pubs.acs.org/doi/10.1021/acs… We discuss intuitive ways to address challenges with Coulomb interactions while gaining physical insight
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Good research opportunity #MachineLearning #compchem #phd
Raghunathan Ramakrishnan@raghurama12312 Dec 2022
I have a JRF/SRF position to work on ML and DFT modeling of molecules/materials. A background (BS-MS/M.Sc./B.Tech) in chemistry/physics/biology/bioinformatics is required. Please contact me at [email protected] for more details.
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Decoding the effect of #ether solvent fluorination on the initial #SEI formation in #Lithium metal batteries. @JPhysChem pubs.acs.org/doi/full/10.102…

Mechanistic Insight on the Stability of Ether and Fluorinated Ether Solvent-Based Lithium Bis(flu...

Abstract. Recently, ether-based solvents and their fluorinated derivatives have shown extraordinary ability to facilitate the formation of a highly stable

pubs.acs.org
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Our recent work on the #liquid #structure of superconcentrated mixtures of #WISE and #ionicliquids. @JPhysChem pubs.acs.org/doi/full/10.102…

Heterogeneity and Nanostructure of Superconcentrated LiTFSI–EmimTFSI Hybrid Aqueous Electrolytes:...

Abstract. Ionic liquids such as EmimTFSI (1-ethyl-3-methylimidazolium bis­(trifluoromethanesulfonyl)­imide) have been found to improve the solubility of Li

pubs.acs.org
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