Publications by authors named "Manoj Shukla"

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Exploring the initial bond activations of PFAS on zero-valent iron.
Glen R Jenness, Elizabeth R Zengel, Manoj K Shukla

Phys Chem Chem Phys· December 2025

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Competitive Adsorption of Exhaust Gases in the Covalent Organic Framework DAAQ-TFP from Molecular Modeling.
Timothy C Schutt, Timothy C Ricard, Caitlin G Bresnahan, Glen R Jenness, Manoj K Shukla

Langmuir· October 2025

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A molecular dynamics investigation into manipulating graphene flake spacing for increased selectivity towards short chain PFAS capture.
Caitlin G Bresnahan, Timothy C Schutt, Manoj K Shukla

Chemosphere· March 2025

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Insight into the Photocatalytic Degradation Mechanism for "Forever Chemicals" PFNA by Reduced Graphene Oxide/WO Nanoflower Heterostructures.
Kaelin Gates, Shivangee Rai, Avijit Pramanik, Olorunsola Praise Kolawole, Sanchita Kundu, Manoj K Shukla

ACS Omega· March 2025

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Cooperative Molecular Interaction-Based Highly Efficient Capturing of Ultrashort- and Short-Chain Emerging Per- and Polyfluoroalkyl Substances Using Multifunctional Nanoadsorbents.
Avijit Pramanik, Olorunsola Praise Kolawole, Sanchita Kundu, Kaelin Gates, Shivangee Rai, Manoj K Shukla

ACS Omega· December 2024

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Structural investigation of the complexation between vitamin B12 and per- and polyfluoroalkyl substances: Insights into degradation using density functional theory.
Ashlyn M Koval, Glen R Jenness, Manoj K Shukla

Chemosphere· September 2024

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Reaction mechanisms for methyl isocyanate (CHNCO) gas-phase degradation.
Brian D Etz, Christa M Woodley, Manoj K Shukla

J Hazard Mater· July 2024

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Periodic DFT calculations to compute the attributes of a quantum material: honeycomb ruthenium trichloride.
Ashlyn M Koval, Glen R Jenness, Timothy C Schutt, Gilbert K Kosgei, P U Ashvin I Fernando, Manoj K Shukla

Phys Chem Chem Phys· July 2024

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Micromechanical Dilution of PLA/PETG-Glass/Iron Nanocomposites: A More Efficient Molecular Dynamics Approach.
William A Pisani, Dane N Wedgeworth, Jedadiah F Burroughs, Travis L Thornell, J Kent Newman, Manoj K Shukla

ACS Omega· April 2024

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Exploration of functionalizing graphene and the subsequent impact on PFAS adsorption capabilities via molecular dynamics.
Caitlin G Bresnahan, Timothy C Schutt, Manoj K Shukla

Chemosphere· December 2023

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2D Fluorinated Graphene Oxide (FGO)-Polyethyleneimine (PEI) Based 3D Porous Nanoplatform for Effective Removal of Forever Toxic Chemicals, Pharmaceutical Toxins, and Waterborne Pathogens from Environmental Water Samples.
Avijit Pramanik, Olorunsola Praise Kolawole, Kaelin Gates, Sanchita Kundu, Manoj K Shukla

ACS Omega· November 2023

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Hypothyroidism induces motor deficit via altered cerebellar HB-EGF/EGFR and autophagy.
Jitendra Vishwakarma, Keerti Gupta, Juhi Mishra, Asmita Garg, Rafat Malik, Manoj Shukla

J Endocrinol· April 2023

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High-temperature decomposition chemistry of trimethylsiloxane surfactants, a potential Fluorine-Free replacement for fire suppression.
Brian D Etz, Maleigh Mifkovic, Shubham Vyas, Manoj K Shukla

Chemosphere· December 2022

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Density functional theory explorations of parathion and paraoxon hydrolysis as a function of the underlying alkaline environment.
Caitlin G Bresnahan, Harley R McAlexander, Christa M Woodley, Manoj K Shukla

Environ Sci Process Impacts· December 2022

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Atomistic insights into the hydrodefluorination of PFAS using silylium catalysts.
Glen R Jenness, Ashlyn M Koval, Brian D Etz, Manoj K Shukla

Environ Sci Process Impacts· November 2022

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Preferential Adsorption of Prominent Amino Acids in the Urease Enzyme of on Arid Soil Components: A Periodic DFT Study.
William A Pisani, Glen R Jenness, Timothy C Schutt, Steven L Larson, Manoj K Shukla

Langmuir· November 2022

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Towards a comprehensive understanding of malathion degradation: comparison of degradation reactions under alkaline and radical conditions.
Robert W Lamb, Harley McAlexander, Christa M Woodley, Manoj K Shukla

Environ Sci Process Impacts· July 2022

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Properties and Mechanisms for PFAS Adsorption to Aqueous Clay and Humic Soil Components.
Charles M Luft, Timothy C Schutt, Manoj K Shukla

Environ Sci Technol· July 2022

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Toward bioinspired polymer adhesives: activation assisted via HOBt for grafting of dopamine onto poly(acrylic acid).
Erik M Alberts, P U Ashvin Iresh Fernando, Travis L Thornell, Hannah E George, Ashlyn M Koval, Manoj K Shukla

R Soc Open Sci· March 2022

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Effect of Concrete Composition on the Thermodynamic Binding of Dopamine: A DFT Study.
Glen R Jenness, Manoj K Shukla

Langmuir· January 2022

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Towards a comprehensive understanding of malathion degradation: theoretical investigation of degradation pathways and related kinetics under alkaline conditions.
Robert W Lamb, Harley McAlexander, Christa M Woodley, Manoj K Shukla

Environ Sci Process Impacts· August 2021

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Extending Fluorescence of -Aryldipyrrin Indium(III) Complexes to Near-Infrared Regions via Electron Withdrawing or π-Expansive Aryl Substituents.
Levi Lystrom, Manoj Shukla, Wenfang Sun, Svetlana Kilina

J Phys Chem Lett· August 2021

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Hypothyroidism Induces Interleukin-1-Dependent Autophagy Mechanism as a Key Mediator of Hippocampal Neuronal Apoptosis and Cognitive Decline in Postnatal Rats.
Juhi Mishra, Jitendra Vishwakarma, Rafat Malik, Keerti Gupta, Rukmani Pandey, Manoj Shukla

Mol Neurobiol· March 2021

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Computational Investigation on Interactions between Some Munition Compounds and Humic Substances.
Timothy C Schutt, Manoj K Shukla

J Phys Chem A· December 2020

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Adventures in DFTB: Toward an Automatic Parameterization Scheme.
Glen R Jenness, Caitlin G Bresnahan, Manoj K Shukla

J Chem Theory Comput· November 2020

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