Paul Arokiadoss
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Paul Arokiadoss
@paularokiadoss.bsky.social
6 followers 17 following 34 posts
Assistant Professor with multidisciplinary R&D experience, specializing in nanomaterials and device modeling. Research focuses on computational modeling of low-dimensional nanostructures for energy.
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ZnO Nanocatalyst-Enabled Microwave-Assisted Solvent-Free Synthesis of Functional Amidoalkyl-2-naphthol Derivatives: A Synergistic Experimental and Quantum Chemical Study | ACS Omega pubs.acs.org/doi/10.1021/...
ZnO Nanocatalyst-Enabled Microwave-Assisted Solvent-Free Synthesis of Functional Amidoalkyl-2-naphthol Derivatives: A Synergistic Experimental and Quantum Chemical Study
Novel N-methyl-1-amidoalkyl-2-naphthol derivatives (HNM-1 and HNM-2) were synthesized via a solvent-free, microwave-assisted one-pot condensation of 2-naphthol, N-methylacetamide, and functionalized b...
pubs.acs.org
December 16, 2025 at 7:26 AM
paularokiadoss.bsky.social
Integrated Experimental and Theoretical Exploration of Bioactive 2‐Naphthol‐Based Acetamides: Solvent‐Free Synthesis, DFT/NLO/QTAIM Characterization, and Protein‐Ligand Interaction - Vivekanandan - 2025 - ChemistrySelect - Wiley Online Library chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/...
Integrated Experimental and Theoretical Exploration of Bioactive 2‐Naphthol‐Based Acetamides: Solvent‐Free Synthesis, DFT/NLO/QTAIM Characterization, and Protein‐Ligand Interaction
Spectroscopic techniques (FT-IR, UV–vis, NMR, QTOF-MS) and DFT-based quantum chemical analyses (MEP, FMO, QTAIM-NCI, NLO) were employed to elucidate the structure-property relationships of two 2-naph...
chemistry-europe.onlinelibrary.wiley.com
November 18, 2025 at 9:45 AM
paularokiadoss.bsky.social
www.sciencedirect.com/science/arti...
Green ZnO nanocatalyzed synthesis and comprehensive optoelectronic analysis of halogenated β-naphthol-based amides: Insights into nonlinear optical activity and molecular recognition
Two novel β-naphthol-based derivatives, BNMMA and CNMMA, were synthesized through a one-pot, solvent-free multicomponent reaction catalyzed by ZnO nan…
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November 6, 2025 at 6:39 AM
paularokiadoss.bsky.social
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Eco-friendly photocatalysis: BaO composites with NGO and BGO synthesized using hydrophyte for dye and drug degradation
In this work, barium oxide (BaO) with boron-doped graphene oxide (BGO) and nitrogen-doped graphene oxide (NGO) was synthesized and studied using instr…
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October 6, 2025 at 4:15 AM
paularokiadoss.bsky.social
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Exploring the hydrogen interaction on Zn12O12 nanocages: A first-principles study
This study uses density functional theory (DFT) a powerful computational method, to analyze how the hydrogen molecules adsorb in the Zn12O12 nanocage,…
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October 1, 2025 at 1:38 PM
paularokiadoss.bsky.social
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Exploring enhanced CFC gas adsorption on Pt decorated graphene-modified sheets: A density functional theory investigation
The potential of Pt-decorated graphene and Pt-decorated graphene doped with N and S as efficient absorbent and gas sensors for chlorofluorocarbons (CF…
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August 21, 2025 at 10:00 AM
paularokiadoss.bsky.social
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Sunlight-activated dye degradation of ZnO/CdO-decorated graphene oxide and its antibacterial activity
The pollution of water sources by hazardous substances such as sulfates, cyanides, and heavy metals represents a major environmental challenge. Addres…
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August 21, 2025 at 10:00 AM
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link.springer.com/article/10.1...
Facile Cetyl Trimethyl Ammonium Bromide-assisted Hydrothermal Synthesis of Spinel NiCo2O4 Nanoplates as an Electrode Material for Supercapacitor Application - Journal of Materials Engineering and Perf...
Ternary NiCo2O4 has paying more attention as a class of potential electrochemical energy storage materials. In the present endeavor, we report spinel NiCo2O4 nanoplates, which were prepared by cetyl t...
link.springer.com
August 7, 2025 at 5:01 AM
paularokiadoss.bsky.social
www.sciencedirect.com/science/arti...
Synergistic effects of Bi-metal oxide–graphene oxide nanocomposites in photodegradation applications
The present study focuses on synthesizing two graphene-based composites, GO/CaO and GO/BaO, for photodegradation applications towards the methylene bl…
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August 7, 2025 at 5:00 AM
paularokiadoss.bsky.social
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Seaweed extract assisted CaO-NGO & CaO-BGO in removing pollutant- p-Nitrophenol and antibiotics- levofloxacin for wastewater treatment
In this present work, Calcium oxide decorated nitrogen-doped graphene oxide (CaO-NGO) and Calcium oxide decorated boron-doped graphene oxide (CaO-BGO)…
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August 7, 2025 at 4:59 AM
paularokiadoss.bsky.social
www.sciencedirect.com/science/arti...
Graphene-based ZnO-ZrGO and ZnO-CeGO composites synthesized using S. swartzii for the removal of phenolic and pharmaceutical compounds from wastewater
The present work deals with ZnO-CeGO and ZnO-ZrGO, a trinary nanocomposite synthesized and evaluated for the photodegradation of p-Nitrophenol and Lev…
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August 7, 2025 at 4:59 AM
paularokiadoss.bsky.social
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Understanding the electronic structure of the alkaloid in scorpion venom through drug adsorption and molecular docking studies on COVID-19 proteins
Electronic structure analysis of the alkaloid from scorpion venom (ASV) was studied at the B3LYP/6-311++G (d, p) level of theory. Vibrational analysis…
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August 7, 2025 at 4:58 AM
paularokiadoss.bsky.social
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A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)
DFT calculations using the B3LYP level of the theory have been done for transition metal carbonyls [M(CO)4] with terminal Silicon Chalcogenides (SiX) …
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August 7, 2025 at 4:57 AM
paularokiadoss.bsky.social
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Synthesis, structure, DNA/BSA binding, antibacterial and molecular docking studies of tetradentate ONNO schiff base metal complexes
A new Schiff base ligand 3-bis((E)-2 hydroxy-3-methoxybenzylidene)amino) malononitrile was synthesized by combining O-vanillin and 2, 3-diaminomaleoni…
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August 7, 2025 at 4:56 AM
paularokiadoss.bsky.social
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Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one
(2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one, on its various biological application, its 3-Benzyloxychalcone derivatives were synthesized usin…
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August 7, 2025 at 4:55 AM
paularokiadoss.bsky.social
onlinelibrary.wiley.com/doi/10.1002/...
onlinelibrary.wiley.com
August 7, 2025 at 4:55 AM
paularokiadoss.bsky.social
onlinelibrary.wiley.com/doi/10.1002/...
onlinelibrary.wiley.com
August 7, 2025 at 4:54 AM
paularokiadoss.bsky.social
www.sciencedirect.com/science/arti...
Experimental and theoretical studies of novel Schiff base based on diammino benzophenone with formyl chromone – BPAMC
A bioactive chromone-based Schiff base (BPAMC) has been synthesised from diammino benzophenone and formyl chromone. The structural study performed by …
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August 7, 2025 at 4:54 AM
paularokiadoss.bsky.social
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Synthesis, spectral characterization, intramolecular interactions, electronic nonlinear optical response and molecular docking studies of ethyl-6-methyl-4-(3-(1-methyl-1H-pyrrole-2-carboxamido)phenyl)...
A novel donor-acceptor type of ethyl-6-methyl-4-(3-(1-methyl-1H-pyrrole-2-carboxamido)phenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (POPC) …
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August 7, 2025 at 4:53 AM
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www.intechopen.com/chapters/78665
Application of Density Functional Theory in Coordination Chemistry: A Case Study of Group 13 Monohalide as a Ligand
The chemistry of Group 13 Monohalide is of great interest due to its isoelectronic relationship with carbon monoxide and dinitrogen. In recent years, theoretical and experimental studies have been evo...
www.intechopen.com
August 7, 2025 at 4:52 AM
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link.springer.com/article/10.1...
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study - Theoretical Chemistry Accounts
The reaction, electronic, molecular structures and bonding analysis of the haloalumylene substituted carbonyl complexes of the transition metal [TM(CO)3(AlX)] (TM = Group 10 metals; X = Halogens) were...
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August 7, 2025 at 4:52 AM
paularokiadoss.bsky.social
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Theoretical studies of group 10 metal gallylene complexes [TM(CO)3(GaX)]
Reaction and electronic structural analysis of transition metal carbonyls [TM(CO)3] and corresponding gallylene complexes [(CO)3TM(GaX)] were investig…
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August 7, 2025 at 4:51 AM
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link.springer.com/article/10.1...
Coordination of indium monohalide with group-10 metal carbonyls [TM(CO)3(InX)]: a DFT study - Chemical Papers
Abstract A DFT study carried out on the diatomic ligand of InX coordinated with metal carbonyls [TM(InX)(CO)3] (TM = Ni, Pd, and Pt) using B3LYP, CAM-B3LYP, M06-2X level of theories with the basis set...
link.springer.com
August 7, 2025 at 4:51 AM
paularokiadoss.bsky.social
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A DFT study on structural and bonding analysis of transition-metal carbonyls with terminal haloborylene ligands [M(CO)3(BX)] (M = Ni, Pd, and Pt; X = F, Cl, Br, and I)
The transition metal carbonyls with terminal haloborylene ligands [M(CO)3(BX)] (M = Ni, Pd, and Pt; X = F, Cl, Br, and I) have been studied by DFT cal…
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August 7, 2025 at 4:50 AM
paularokiadoss.bsky.social
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An efficient synthesis, structural analysis, and computational studies of benzothiazole derivatives activated by formic acid under solvent-free conditions
In the present work, formic acid was used as a low-cost and eco-friendly catalyst to synthesize 2-(2-hydroxyphenyl)benzothiazole (HB) through a cycloa…
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August 6, 2025 at 10:29 AM