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Works (29)

Aqueous solution degradation pathways of trimethylsiloxane surfactants

Environmental Science: Advances
2025 | Journal article
DOI: 10.1039/D4VA00256C
Contributors: Maleigh Mifkovic; Brian D. Etz; Manoj K. Shukla; Shubham Vyas
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Insight into the Photocatalytic Degradation Mechanism for “Forever Chemicals” PFNA by Reduced Graphene Oxide/WO3 Nanoflower Heterostructures

ACS Omega
2025-03-18 | Journal article
DOI: 10.1021/acsomega.5c00054
Contributors: Kaelin Gates; Shivangee Rai; Avijit Pramanik; Olorunsola Praise Kolawole; Sanchita Kundu; Mine Ucak-Astarlioglu; Manoj K. Shukla; Ahmed Al-Ostaz; Paresh Chandra Ray
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Emerging 2D Materials-Based Nanoarchitecture for Water Purification

2024 | Book chapter
DOI: 10.1007/978-3-031-39470-6_7
Contributors: Shamily Patibandla; Avijit Pramanik; Ye Gao; Kaelin Gates; Manoj K. Shukla; Paresh Chandra Ray
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Emerging Materials and Environment: A Brief Introduction

2024 | Book chapter
DOI: 10.1007/978-3-031-39470-6_1
Contributors: Manoj K. Shukla; Charles M. Luft; Ashlyn M. Koval; William A. Pisani; Robert W. Lamb; Levi A. Lystrom; Brian D. Etz; Katarina M. Pittman; Michael R. Roth; Caitlin G. Bresnahan et al.
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Cooperative Molecular Interaction-Based Highly Efficient Capturing of Ultrashort- and Short-Chain Emerging Per- and Polyfluoroalkyl Substances Using Multifunctional Nanoadsorbents

ACS Omega
2024-12-17 | Journal article
DOI: 10.1021/acsomega.4c07159
Contributors: Avijit Pramanik; Olorunsola Praise Kolawole; Sanchita Kundu; Kaelin Gates; Shivangee Rai; Manoj K. Shukla; Paresh Chandra Ray
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Structural investigation of the complexation between vitamin B12 and per- and polyfluoroalkyl substances: Insights into degradation using density functional theory

Chemosphere
2024-09 | Journal article
DOI: 10.1016/j.chemosphere.2024.143213
Contributors: Ashlyn M. Koval; Glen R. Jenness; Manoj K. Shukla
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Simulation of the Dynamic Responses of Layered Polymer Composites under Plate Impact Using the DSGZ Model

Journal of Composites Science
2024-04-23 | Journal article
DOI: 10.3390/jcs8050159
Contributors: Huadian Zhang; Arunachalam M. Rajendran; Manoj K. Shukla; Sasan Nouranian; Ahmed Al-Ostaz; Steven Larson; Shan Jiang
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Micromechanical Dilution of PLA/PETG–Glass/Iron Nanocomposites: A More Efficient Molecular Dynamics Approach

ACS Omega
2024-04-02 | Journal article
DOI: 10.1021/acsomega.3c08264
Contributors: William A. Pisani; Dane N. Wedgeworth; Jedadiah F. Burroughs; Travis L. Thornell; J. Kent Newman; Manoj K. Shukla
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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

ACS Omega
2023-11-28 | Journal article
DOI: 10.1021/acsomega.3c06360
Contributors: Avijit Pramanik; Olorunsola Praise Kolawole; Kaelin Gates; Sanchita Kundu; Manoj K. Shukla; Robert D Moser; Mine Ucak-Astarlioglu; Ahmed Al-Ostaz; Paresh Chandra Ray
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Density functional theory explorations of parathion and paraoxon hydrolysis as a function of the underlying alkaline environment

Environmental Science: Processes & Impacts
2022 | Journal article
DOI: 10.1039/D2EM00296E
Contributors: Caitlin G. Bresnahan; Harley R. McAlexander; Christa M. Woodley; Manoj K. Shukla
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Towards a comprehensive understanding of malathion degradation: comparison of degradation reactions under alkaline and radical conditions

Environmental Science: Processes & Impacts
2022 | Journal article
DOI: 10.1039/D2EM00050D
Contributors: Robert W. Lamb; Harley McAlexander; Christa M. Woodley; Manoj K. Shukla
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High-temperature decomposition chemistry of trimethylsiloxane surfactants, a potential Fluorine–Free replacement for fire suppression

Chemosphere
2022-12 | Journal article
DOI: 10.1016/j.chemosphere.2022.136351
Contributors: Brian D. Etz; Maleigh Mifkovic; Shubham Vyas; Manoj K. Shukla
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Preferential Adsorption of Prominent Amino Acids in the Urease Enzyme of Sporosarcina pasteurii on Arid Soil Components: A Periodic DFT Study

Langmuir
2022-11-08 | Journal article
DOI: 10.1021/acs.langmuir.2c01854
Contributors: William A. Pisani; Glen R. Jenness; Timothy C. Schutt; Steven L. Larson; Manoj K. Shukla
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Properties and Mechanisms for PFAS Adsorption to Aqueous Clay and Humic Soil Components

Environmental Science & Technology
2022-07-19 | Journal article
DOI: 10.1021/acs.est.2c00499
Contributors: Charles M. Luft; Timothy C. Schutt; Manoj K. Shukla
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Density functional theory (DFT) investigation of the oxidative degradation of NaAsO2 via hydroxyl radical

Structural Chemistry
2022-04 | Journal article
DOI: 10.1007/s11224-022-01884-5
Contributors: Ashlyn M. Koval; Harley McAlexander; Christa M. Woodley; Manoj K. Shukla
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Toward bioinspired polymer adhesives: activation assisted via HOBt for grafting of dopamine onto poly(acrylic acid)

Royal Society Open Science
2022-03 | Journal article
DOI: 10.1098/rsos.211637
Contributors: Erik M. Alberts; P. U. Ashvin Iresh Fernando; Travis L. Thornell; Hannah E. George; Ashlyn M. Koval; Manoj K. Shukla; Charles A. Weiss, Jr.; Lee C. Moores
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Towards a comprehensive understanding of malathion degradation: theoretical investigation of degradation pathways and related kinetics under alkaline conditions

Environmental Science: Processes & Impacts
2021 | Journal article
DOI: 10.1039/D1EM00181G
Contributors: Robert W. Lamb; Harley McAlexander; Christa M. Woodley; Manoj K. Shukla
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Density Functional Theory (DFT) Investigation of The Oxidative Degradation of NaAsO2 Via Hydroxyl Radical

2021-12-30 | Preprint
DOI: 10.21203/rs.3.rs-1178704/v1
Contributors: Ashlyn M Koval; Harley McAlexander; Christa M. Woodley; Manoj K. Shukla
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Multiscale Modeling of Polyamide 6 Using Molecular Dynamics and Micromechanics

Industrial & Engineering Chemistry Research
2021-09-22 | Journal article
DOI: 10.1021/acs.iecr.1c02440
Contributors: William A. Pisani; John K. Newman; Manoj K. Shukla
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Extending Fluorescence of meso-Aryldipyrrin Indium(III) Complexes to Near-Infrared Regions via Electron Withdrawing or π-Expansive Aryl Substituents

The Journal of Physical Chemistry Letters
2021-08-26 | Journal article
DOI: 10.1021/acs.jpclett.1c02150
Contributors: Levi Lystrom; Manoj Shukla; Wenfang Sun; Svetlana Kilina
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Density functional theory investigation on the degradation mechanisms of 3-nitro-1,2,4-triazol-5-one (NTO) in water

Structural Chemistry
2021-08-25 | Journal article
DOI: 10.1007/s11224-021-01795-x
Contributors: Jing Wang; Manoj K. Shukla
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Computational Prediction of Mechanical Properties of PA6–Graphene/Carbon Nanotube Nanocomposites

The Journal of Physical Chemistry C
2021-07-22 | Journal article
DOI: 10.1021/acs.jpcc.1c03410
Contributors: William A. Pisani; Dane N. Wedgeworth; Michael R. Roth; John K. Newman; Manoj K. Shukla
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Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation

Structural Chemistry
2021-04-04 | Journal article
DOI: 10.1007/s11224-020-01710-w
Contributors: Liudmyla K. Sviatenko; Leonid Gorb; Danuta Leszczynska; Sergiy I. Okovytyy; Manoj K. Shukla; Jerzy Leszczynski
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Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation

The Journal of Physical Chemistry A
2019-09-05 | Journal article
DOI: 10.1021/acs.jpca.9b01772
Contributors: Liudmyla K. Sviatenko; Leonid Gorb; Danuta Leszczynska; Sergiy I. Okovytyy; Manoj K. Shukla; Jerzy Leszczynski
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Thermochemical Processes During the Degradation of Nitroguanidine in Water: A Density Functional Theory Investigation

The Journal of Physical Chemistry A
2019-03-21 | Journal article
DOI: 10.1021/acs.jpca.9b00749
Contributors: Jing Wang; Manoj Shukla
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Increasing mechanical resilience and enhanced electrical conductivity through the incorporation of CNF reinforcing additives in PA6 nanocomposites

Structural Chemistry
2019-02-14 | Journal article
DOI: 10.1007/s11224-018-1236-8
Contributors: J. Paige Buchanan; Erin R. Reed-Gore; Jennifer A. Jefcoat; Robert D. Moser; Kyle L. Klaus; Hannah R. Peel; Randy K. Buchanan; Eftihia Barnes; Erik M. Alberts; Manoj K. Shukla
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First-Principles Study of the Interactions between Graphene Oxide and Amine-Functionalized Carbon Nanotube

The Journal of Physical Chemistry C
2018-01-18 | Journal article
DOI: 10.1021/acs.jpcc.7b07502
Contributors: Sanjiv K. Jha; Michael Roth; Guido Todde; J. Paige Buchanan; Robert D. Moser; Manoj K. Shukla; Gopinath Subramanian
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Understanding the Fate of Insensitive Munitions Compounds: Computational Study on Adsorption of Nitroguanidine (NQ) and 1,1-Diamino-2,2-dinitroethylene (FOX7) on Pristine and Al-Hydroxylated α-Alumina Surfaces

The Journal of Physical Chemistry C
2017-06-01 | Journal article
DOI: 10.1021/acs.jpcc.7b02938
Contributors: Manoj K. Shukla; Jing Wang; Jennifer Seiter
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Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study

Chemosphere
2016-04 | Journal article
DOI: 10.1016/j.chemosphere.2016.01.011
Contributors: Liudmyla K. Sviatenko; Leonid Gorb; Manoj K. Shukla; Jennifer M. Seiter; Danuta Leszczynska; Jerzy Leszczynski
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Peer review (35 reviews for 9 publications/grants)

Review activity for ACS applied nano materials. (1)
Review activity for ACS omega. (2)
Review activity for Environmental science & technology. (1)
Review activity for Journal of chemical theory and computation : (1)
Review activity for Journal of molecular modeling. (18)
Review activity for Journal of physical chemistry. (2)
Review activity for Macromolecules. (1)
Review activity for Structural chemistry. (4)
Review activity for The journal of physical chemistry. (5)
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