Publications by authors named "Jindal Shah"

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Elucidating electronic and structural changes in metal porphyrins by 1--alkyl-3-methylimidazolium cations.
Atiya Banerjee, Jindal K Shah

Phys Chem Chem Phys· November 2025

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Predicting Ionic Conductivity of Imidazolium-Based Ionic Liquid Mixtures Using Quantum-Mechanically Derived Partial Charges in the Condensed Phase.
Ashutosh Kumar Verma, Amey S Thorat, Jindal K Shah

J Phys Chem B· March 2025

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Identifying High Ionic Conductivity Compositions of Ionic Liquid Electrolytes Using Features of the Solvation Environment.
Amey Thorat, Ashutosh Kumar Verma, Rohit Chauhan, Rohan Sartape, Meenesh R Singh, Jindal K Shah

J Chem Theory Comput· February 2025

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Role of Intermolecular Interactions in Deep Eutectic Solvents for CO Capture: Vibrational Spectroscopy and Quantum Chemical Studies.
Rashmi Mishra, Rajan Bhawnani, Rohan Sartape, Rohit Chauhan, Amey S Thorat, Jindal K Shah

J Phys Chem B· October 2024

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Effect of K Force Fields on Ionic Conductivity and Charge Dynamics of KOH in Ethylene Glycol.
Amey Thorat, Rohit Chauhan, Rohan Sartape, Meenesh R Singh, Jindal K Shah

J Phys Chem B· April 2024

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Mapping the frontier orbital energies of imidazolium-based cations using machine learning.
Pratik Dhakal, Wyatt Gassaway, Jindal K Shah

J Chem Phys· August 2023

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Macroscopic Differentiators for Microscopic Structural Nonideality in Binary Ionic Liquid Mixtures.
Utkarsh Kapoor, Jindal K Shah

J Phys Chem B· September 2020

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Elucidating the effect of the ionic liquid type and alkyl chain length on the stability of ionic liquid-iron porphyrin complexes.
Atiya Banerjee, Jindal K Shah

J Chem Phys· July 2020

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Mesoscale Organization and Dynamics in Binary Ionic Liquid Mixtures.
Tyler Cosby, Utkarsh Kapoor, Jindal K Shah, Joshua Sangoro

J Phys Chem Lett· October 2019

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Insight into conformationally-dependent binding of 1-n-alkyl-3-methylimidazolium cations to porphyrin molecules using quantum mechanical calculations.
Atiya Banerjee, Jindal K Shah

Phys Chem Chem Phys· May 2019

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Molecular Origins of the Apparent Ideal CO Solubilities in Binary Ionic Liquid Mixtures.
Utkarsh Kapoor, Jindal K Shah

J Phys Chem B· October 2018

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Globular, Sponge-like to Layer-like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series.
Utkarsh Kapoor, Jindal K Shah

J Phys Chem B· January 2018

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Cassandra: An open source Monte Carlo package for molecular simulation.
Jindal K Shah, Eliseo Marin-Rimoldi, Ryan Gotchy Mullen, Brian P Keene, Sandip Khan

J Comput Chem· July 2017

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Molecular mechanisms of ionic liquid cytotoxicity probed by an integrated experimental and computational approach.
Brian Yoo, Benxin Jing, Stuart E Jones, Gary A Lamberti, Yingxi Zhu, Jindal K Shah

Sci Rep· February 2016

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Molecular dynamics simulation study of the association of lidocainium docusate and its derivatives in aqueous solution.
David J Smith, Jindal K Shah, Edward J Maginn

Mol Pharm· June 2015

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Amphiphilic interactions of ionic liquids with lipid biomembranes: a molecular simulation study.
Brian Yoo, Jindal K Shah, Yingxi Zhu, Edward J Maginn

Soft Matter· November 2014

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Relationship between Diffusion and Chemical Exchange in Mixtures of Carbon Dioxide and an Amine-Functionalized Ionic Liquid by High Field NMR and Kinetic Monte Carlo Simulations.
Eric D Hazelbaker, Samir Budhathoki, Han Wang, Jindal Shah, Edward J Maginn

J Phys Chem Lett· May 2014

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State of hydrophobic and hydrophilic ionic liquids in aqueous solutions: are the ions fully dissociated?
Patrick Yee, Jindal K Shah, Edward J Maginn

J Phys Chem B· October 2013

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A comparison of the solvation thermodynamics of amino acid analogues in water, 1-octanol and 1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids by molecular simulation.
Andrew S Paluch, Cameron A Vitter, Jindal K Shah, Edward J Maginn

J Chem Phys· November 2012

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Combined application of high-field diffusion NMR and molecular dynamics simulations to study dynamics in a mixture of carbon dioxide and an imidazolium-based ionic liquid.
Eric D Hazelbaker, Samir Budhathoki, Aakanksha Katihar, Jindal K Shah, Edward J Maginn

J Phys Chem B· August 2012

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A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules.
Jindal K Shah, Edward J Maginn

J Chem Phys· October 2011

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Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation.
Andrew S Paluch, Jindal K Shah, Edward J Maginn

J Chem Theory Comput· May 2011

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Water coordination structures and the excess free energy of the liquid.
Safir Merchant, Jindal K Shah, D Asthagiri

J Chem Phys· March 2011

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A method for computing the solubility limit of solids: application to sodium chloride in water and alcohols.
Andrew S Paluch, Saivenkataraman Jayaraman, Jindal K Shah, Edward J Maginn

J Chem Phys· September 2010

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1H NMR and molecular dynamics evidence for an unexpected interaction on the origin of salting-in/salting-out phenomena.
Mara G Freire, Catarina M S S Neves, Artur M S Silva, Luís M N B F Santos, Isabel M Marrucho, Jindal K Shah

J Phys Chem B· February 2010

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