Effect of concrete composition on the thermodynamic binding of dopamine: A DFT Study
Glen R Jenness , Manoj K Shukla
Langmuir 38 ( 1) 472 -481
7
2021
Radiation induced molecular phenomena in nucleic acids: A brief introduction
Manoj K Shukla , Jerzy Leszczynski
Radiation Induced Molecular Phenomena in Nucleic Acids: A Comprehensive Theoretical and Experimental Analysis 1 -14
7
2008
Molecular dynamics study of anisotropic shock responses in oriented α-quartz single crystal
Huadian Zhang , Manoj K Shukla , Steve Larson , AM Rajendran
Journal of Materials Science 57 ( 12) 6688 -6705
5
2022
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 345 140462 -140462
3
2023
Practical Aspects of Computational Chemistry V
Manoj K Shukla , Jerzy Leszczynski
Springer
3
2021
Per-and polyfluoroalkyl substances chemical degradation strategies: insights into the underlying reaction mechanisms
Brian D Etz , Manoj K Shukla
Current Opinion in Chemical Engineering 42 100956 -100956
2
2023
Exploration of Two Polymer Nanocomposite Structure-Property Relationships Facilitated by Molecular Dynamics Simulation and Multiscale Modeling
William A Pisani , Michael R Roth , Manoj K Shukla , Dane N Wedgeworth
US Army Engineer Research and Development Center, Environmental Laboratory and Geotechnical and Structures Laboratory 40 -40
2
2023
Computational analysis on mechanical property reinforcement of nylon 6 polymer and nanofiller dispersion through addition of CNT/Graphene/CNT-Graphene nanofillers
Michael R Roth , William A Pisani , Dane N Wedgeworth , John K Newman
Journal of Polymer Research 29 ( 7) 294 -294
2
2022
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
Environmental Science: Processes & Impacts 24 ( 7) 1026 -1036
2
2022
Mechanical behavior of alpha quartz with void defects under tension: a molecular dynamics study using different interatomic potentials
Yu Jia , Huadian Zhang , Manoj K Shukla , Steven Larson
Modelling and Simulation in Materials Science and Engineering 32 ( 2) 025005 -025005
1
2024
What can Blyholder teach us about PFAS degradation on metal surfaces?
Glen R Jenness , Manoj K Shukla
Environmental Science: Advances
1
2024
Simulations of single and double shock experiments using generalized interpolation material point method with a noise control strategy
Huadian Zhang , Manoj K Shukla , AM Rajendran , Shan Jiang
Computational Particle Mechanics 10 ( 6) 1795 -1809
1
2023
Density functional theory (DFT) investigation of the oxidative degradation of NaAsO2 via hydroxyl radical
Ashlyn M Koval , Harley McAlexander , Christa M Woodley , Manoj K Shukla
Structural Chemistry 33 ( 2) 625 -630
1
2022
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
Environmental Science: Processes & Impacts 24 ( 12) 2249 -2262
1
2022
Practical aspects of computational chemistry
Jerzy Leszczyński , Manoj K Shukla
Springer
1
2016
Interactions of Carbon Nanostructures and Small Gold Clusters with Nucleic Acid Bases and Watson–Crick Base Pairs and Nanocontacts Involving Mn–C60–Mn (M= Au, Ag, and Pd; n= 2− 8) System: Computational Elucidation of Structures and Characteristics
Manoj K Shukla , Frances Hill , Jerzy Leszczynski
1
2012
Gallium defects in α-Al 2 O 3: A density functional theory study
Glen R Jenness , Manoj K Shukla , Benjamin C Masters
Physical Review B 109 ( 23) 235204 -235204
2024
Reaction Mechanisms for Methyl Isocyanate (CH3NCO) Gas-Phase Degradation
Brian D Etz , Christa Woodley , Manoj K Shukla
Journal of Hazardous Materials 134628 -134628
2024
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
ACS omega 9 ( 13) 14887 -14898
2024
Emerging 2D Materials-Based Nanoarchitecture for Water Purification
Shamily Patibandla , Avijit Pramanik , Ye Gao , Kaelin Gates
Springer International Publishing 231 -245
2023