Dr.AYYAPPAN S

Scopus Publications

Strategic bandgap tuning of WO3 nanoparticles for superior visible-light-driven photocatalytic degradation for water purification: an effect of Y3+doping
V. Gokila, S. Ayyappan, P. Muthukrishnan, T. Brindha, Jovitha Jane David
Research on Chemical Intermediates, 2025
Enhanced photoelectrocatalytic and antibacterial performance of g-C3N4/ZnWO4 heteronanostructures for sustainable water purification
S. Ayyappan, R. Nithya, T. Sivaranjani, A. Karthigeyan, S. Rajakarthihan, G. Bharath
Ceramics International, 2025
Improved photocatalytic properties of WO3 nanoparticles for Malachite green dye degradation under visible light irradiation: An effect of la doping
Gokila Viswanathan, Ayyappan Solaiappan, Brindha Thirumalairaj, Umapathi Krishnamoorthy, Natrayan Lakshmaiya, Md Irfanul Haque Siddiqui, Mohd Asif Shah
Open Chemistry, 2024
Doped materials have received substantial attention due to their increased usefulness in photocatalytic applications. Within this context, the present study was dedicated to investigating the potential of the precipitation technique for producing La-doped tungsten oxide (WO3). To comprehensively characterize the synthesized La-doped WO3, scanning electron microscopy and X-ray diffraction were judiciously employed. The focal point of the investigation encompassed an examination of the impact of varying La concentrations on multiple fronts: the photocatalytic activities (PCAs), as well as any associated structural and morphological modifications. This holistic approach aimed to uncover the intricate relationship between La incorporation and the resulting properties of the WO3 matrix. Through the degradation of Malachite green dye within an aqueous medium, PCA of the La-doped WO3 samples was quantitatively evaluated. Remarkably, over 180 min under irradiation of visible light irradiation, the achieved levels of dye degradation were remarkable, amounting to 81.165, 83.11, and 83.85% for the respective samples. These findings firmly underscore the potential of La-doped WO3 as a proficient photocatalyst, particularly in color removal from wastewater. This study paves the way for enhanced wastewater treatment approaches by utilizing doped WO3 materials.
Quantum chemical insight properties of glyphosine(N, N-Bis (phosphonomethyl) glycine) – a combined hf and density functional study
Department of Science, Humanities, Sri Eshwar College of Engineering,Kinathukkadavu, Tamil Nadu 641202, India, A. Gokila, S. Ayyappan, Department of Physics, Government College of Technology, Coimbatore, Tamil Nadu 64101, India
Digest Journal of Nanomaterials and Biostructures, 2021
The ab initio HF and Density Functional (DFT / B3LYP) method with a 6-31G(d, p) basis was used to declare a geometric structure and vibrational wave ranges of the glyphosine (GPS) (N, N-Bis (phosphonomethyl) glycine). HF and DFT calculations have optimized geometric hops. The B3LYP method, basis set on a 6-31 G (d, p), is the best level in theory for repeating constructive wave numbers.Density functional theory was used to explore the first hyperpolarizability (β) of the GPS. The results of the computations also indicate that the fragment GPS could be analyzed with Natural Bond Orbital (NBO). The FT-IR and FT-Raman theoretical spectra were constructed for the title component. The prospective, absolute and partial molecular electrostatic density (TDOS, PDOS) was evaluated for the GPS. The established energy from HOMO and LUMO shows that the charge is transferred in the fragment.
Enhanced photocatalytic and antimicrobial activities of ultrasound assisted exfoliated graphitic carbon nitride nanorods
R. Nithya, N. Maheswari, R. Sabarish, S. Ayyappan
Aip Conference Proceedings, 2020
Polymeric metal free graphitic carbon nitride nanorods were prepared by direct pyrolysis of thiourea at 500°C in an air atmosphere and subsequent liquid-phase exfoliation. Synthesized nanomaterials were characterized using X-ray diffraction, FESEM, High resolution TEM, UV-visible spectroscopy, Photo luminescence spectroscopy and Surface area analysis. XRD studies reveal the prepared nanoparticles have a hexagonal structure and the particle size is in the range of 35-80 nm. The FESEM micrograph analysis the surface and visibly reveals nanophase formation and purity of the synthesized sample were confirmed by EDAX analysis. The photocatalytic activity of the graphitic carbon nitride was estimated by degrading 4- Nitrophenol in an aqueous medium. The antibacterial activity of the g-C3N4 nanostructures against Staphylococcus aureus and Escherichia coli bacterial strain for various concentrations (25–100µg/disc) were evaluated using the disc diffusion method. The graphitic carbon nitride nanorods against Escherichia coli showed the strong Zone of Inhibition for 100µg/disc concentration. Evaluated results were compared with the standard commercial drug Ciprofloxacin.
Novel exfoliated graphitic-C3N4 hybridised ZnBi2O4 (g-C3N4/ZnBi2O4) nanorods for catalytic reduction of 4-Nitrophenol and its antibacterial activity
R Nithya, S Ayyappan
Journal of Photochemistry and Photobiology A Chemistry, 2020
Theoretical investigation of molecular structure, homo-lumo, hyperpolarizability, nbo analysis and density of states calculation of butenafine
Department of Physics, Sri Eshwar College of Engineering, Coimbatore, India, R.K. SANGEETHA, S. AYYAPPAN, Department of Physics, Government College of Technology, Coimbatore, India
Digest Journal of Nanomaterials and Biostructures, 2020
Molecular geometry vibrational wave number of butenafine was investigated using HartreeFock and DFT method with HF and B3LYP/6-31+G(d,p) basis set. The potential energy distribution of the vibrational wave number is found to be in good agreement with experimental values. A detailed NBO analysis of butenafine was done with B3LYP method. U-V visible absorption spectra of the titled molecule is calculated by PCM model using water as solvent. The U-V visible spectra of the titled molecule dissolved in water were recorded in the range of 200-900 nm. The calculated values of U-V spectra are the most reproduced experimental data. The density of states, Homo-lumo and electrostatic potentials were calculated and analyzed. The dipole moment and hyperpolarizability result shows the butenafine has non linear optical properties. The natural bonding analysis was calculated by HF and B3LYP method.
Molecular structure, NBO and HOMO-LUMO analysis of quercetin on single layer graphene by density functional theory
Digest Journal of Nanomaterials and Biostructures, 2018
Experimental and theoretical spectroscopic studies, charge distribution analysis of single layered graphene
Digest Journal of Nanomaterials and Biostructures, 2017
Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques
S. Sebastian, S. Sylvestre, J. Jayabharathi, S. Ayyapan, M. Amalanathan, K. Oudayakumar, Ignatius A. Herman
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2015
Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of l-Asparagine Monohydrate by Density Functional Theory approach
S. Sylvestre, S. Sebastian, S. Edwin, M. Amalanathan, S. Ayyapan, T. Jayavarthanan, K. Oudayakumar, S. Solomon
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2014
Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1- naphthalenesulfonic acid by DFT approach
S. Sebastian, S. Sylvestre, N. Sundaraganesan, M. Amalanathan, S. Ayyapan, K. Oudayakumar, B. Karthikeyan
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2013
The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method
M. Karabacak, M. Kurt, M. Cinar, S. Ayyappan, S. Sudha, N. Sundaraganesan
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2012
Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate
S. Ayyappan, N. Sundaraganesan, V. Aroulmoji, E. Murano, S. Sebastian
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2010
Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5-dichlorophenylboronic acid molecule by the density functional method
S. Ayyappan, N. Sundaraganesan, M. Kurt, T. R. Sertbakan, M. Özduran
Journal of Raman Spectroscopy, 2010
FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2,4-dinitrophenylhydrazine
N. Sundaraganesan, S. Ayyappan, H. Umamaheswari, B. Dominic Joshua
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2007

RECENT SCHOLAR PUBLICATIONS

Strategic bandgap tuning of WO 3 nanoparticles for superior visible-light-driven photocatalytic degradation for water purification: an effect of Y 3+ doping
V Gokila, S Ayyappan, P Muthukrishnan, T Brindha, JJ David
Research on Chemical Intermediates 51 (9), 5245-5267 , 2025
2025
Citations: 2
Enhanced photoelectrocatalytic and antibacterial performance of g-C3N4/ZnWO4 heteronanostructures for sustainable water purification
S Ayyappan, R Nithya, T Sivaranjani, A Karthigeyan, S Rajakarthihan, ...
Ceramics International 51 (11), 14565-14574 , 2025
2025
Citations: 15
Effect of Tin Oxide Substitution Single Layered Graphene with Doped SnO2 on Structural Study
SAR Saranya
Indian Journal of Natural Sciences 15 (88), 87626-87629 , 2025
2025
C3N4 HYBRIDISED ZNBI2O4 (G-C3N4/ZNBI2O4) NANORODS FOR ANTIBACTERIAL ACTIVITY AND CYTOTOXICTY ANALYSIS
AS Nithya R
Periodico di Mineralogia 93 (6), 90-99 , 2024
2024
ANTIBACTERIAL ACTIVITY OF g-C3N4/ZnWO4 NANORODS
SA Nithya R
Periodico di Mineralogia 93 (5), 432-439 , 2024
2024
SYNTHESIZED AND CHARACTERIZATION STUDIES OF SINGLE LAYERED GRAPHENE
S Ayyappan
Periodico di Mineralogia 93 (5), 244-251 , 2024
2024
Tailoring photocatalytic performance: Lanthanum doping in nickel oxide for efficient degradation of some industrial cationic dyes in visible light radiation
G Viswanathan, S Ayyappan, B Thirumalairaj, U Krishnamoorthy
Desalination and Water Treatment 320, 100731 , 2024
2024
Citations: 2
Characterization Studies on Photo Conductance, Dielectric Studies and Homo Lumo Analysis of Synthezed of 4 Nitrophenol Single Crystal
S Ayyappan
scope 14 (02), 313-325 , 2024
2024
Improved photocatalytic properties of WO 3 nanoparticles for Malachite green dye degradation under visible light irradiation: An effect of La doping
G Viswanathan, A Solaiappan, B Thirumalairaj, U Krishnamoorthy, ...
Open Chemistry 22 (1), 20240035 , 2024
2024
Citations: 8
Influence Of Hydroxyapatite On Zinc Tungstate (Hap/Znwo4) Nanoparticles And Its Antimicrobial Properties
S Ayyappan
IOSR Journal Of Applied Physics (IOSR-JAP) 15 (6), 16-22 , 2023
2023
HomoHomoHomo---Lumo, Density of States Studies of SnO2 Doped with Single Layered GrapheneLayered Graphene
S Ayyappan
International Journal of Modern Engineering and Research Technology 10 (4 … , 2023
2023
The Molecular Electrostatic Potential, Density of State and HomoHomoHomo---Lumo Analysis of Single Layered GrapheneLumo Graphene
Ayyappan S
International Journal of Modern Engineering and Research Technology 10 (2 … , 2023
2023
Quantum chemical insight properties of glyphosine (N, N-Bis (phosphonomethyl) glycine)–a combined hf and density functional study.
A Gokila, S Ayyappan
Digest Journal of Nanomaterials & Biostructures (DJNB) 16 (2) , 2021
2021
Citations: 1
Structural, spectral, thermodynamic and HOMO, LUMO analysis of 2, 6 dithenobenzene-3-enyl 3, 5 dimethyl piperdine-4-one: a quantum chemical analysis
RK Sangeetha, S Ayyappan
Oriental Journal of Chemistry 37 (6), 1396 , 2021
2021
Citations: 2
Enhanced photocatalytic and antimicrobial activities of ultrasound assisted exfoliated graphitic carbon nitride nanorods
R Nithya, N Maheswari, R Sabarish, S Ayyappan
AIP Conference Proceedings 2270 (1), 070002 , 2020
2020
Citations: 2
Novel exfoliated graphitic-C3N4 hybridised ZnBi2O4 (g-C3N4/ZnBi2O4) nanorods for catalytic reduction of 4-Nitrophenol and its antibacterial activity
R Nithya, S Ayyappan
Journal of Photochemistry and Photobiology A: Chemistry 398, 112591 , 2020
2020
Citations: 56
Green-Assisted Synthesis and Multi-Functional Evaluation of TiO₂–ZrO₂–Cu Nanocomposite for Enhanced Antibacterial, Antioxidant, and Anticancer Performance
MR S. Ayyappan ,S. Murugan
International Journal of Multiphysics 14 (2), 215-229 , 2020
2020
THEORETICAL INVESTIGATION OF MOLECULAR STRUCTURE, HOMO-LUMO, HYPERPOLARIZABILITY, NBO ANALYSIS AND DENSITY OF STATES CALCULATION OF BUTENAFINE
RK Sangeetha, S Ayyappan
Digest Journal of Nanomaterials and Biostructures 15 (1), 123-131 , 2020
2020
Citations: 1
Molecular structure, NBO and HOMO-LUMO analysis of quercetin on single layer graphene by density functional theory
M Saranya, S Ayyappan, R Nithya, RK Sangeetha, A Gokila
Dig. J. Nanomater. Biostruct 13 (1), 97-105 , 2018
2018
Citations: 94
Electronic Properties and Vibratational Analysis of Synthesized g-C3N4 nanoparticles using Density Functional Theory
R Nithya, S Ayyappana, M Saranyaa, RK Sangeethab, S Gokilab
2017

MOST CITED SCHOLAR PUBLICATIONS

FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2, 4-dinitrophenylhydrazine
N Sundaraganesan, S Ayyappan, H Umamaheswari, BD Joshua
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 66 (1 … , 2007
2007
Citations: 113
Molecular structure, NBO and HOMO-LUMO analysis of quercetin on single layer graphene by density functional theory
M Saranya, S Ayyappan, R Nithya, RK Sangeetha, A Gokila
Dig. J. Nanomater. Biostruct 13 (1), 97-105 , 2018
2018
Citations: 94
Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate
S Ayyappan, N Sundaraganesan, V Aroulmoji, E Murano, S Sebastian
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 77 (1 … , 2010
2010
Citations: 83
Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3, 5-dinitrosalicylic acid by DFT techniques
S Sebastian, S Sylvestre, J Jayabharathi, S Ayyapan, M Amalanathan, ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136 … , 2015
2015
Citations: 58
Novel exfoliated graphitic-C3N4 hybridised ZnBi2O4 (g-C3N4/ZnBi2O4) nanorods for catalytic reduction of 4-Nitrophenol and its antibacterial activity
R Nithya, S Ayyappan
Journal of Photochemistry and Photobiology A: Chemistry 398, 112591 , 2020
2020
Citations: 56
Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic …
S Sebastian, S Sylvestre, N Sundaraganesan, M Amalanathan, ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 107, 167-178 , 2013
2013
Citations: 48
The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method
M Karabacak, M Kurt, M Cinar, S Ayyappan, S Sudha, N Sundaraganesan
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 92, 365-376 , 2012
2012
Citations: 36
Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of L-Asparagine monohydrate by density functional theory approach
S Sylvestre, S Sebastian, S Edwin, M Amalanathan, S Ayyapan, ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 133, 190-200 , 2014
2014
Citations: 34
X-ray crystallography characterization, vibrational spectroscopy, NMR spectra and quantum chemical DFT/HF study of N, N′-di (2-methoxyphenyl) formamidine
MK Rofouei, N Sohrabi, M Shamsipur, E Fereyduni, S Ayyappan, ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 76 (2 … , 2010
2010
Citations: 31
Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3, 5‐dichlorophenylboronic acid molecule by the density functional method
S Ayyappan, N Sundaraganesan, M Kurt, TR Sertbakan, M Özduran
Journal of Raman Spectroscopy 41 (10), 1379-1387 , 2010
2010
Citations: 29
Enhanced photoelectrocatalytic and antibacterial performance of g-C3N4/ZnWO4 heteronanostructures for sustainable water purification
S Ayyappan, R Nithya, T Sivaranjani, A Karthigeyan, S Rajakarthihan, ...
Ceramics International 51 (11), 14565-14574 , 2025
2025
Citations: 15
FT-IR and FT-Raman spectral investigation and DFT computations of pharmaceutical important molecule: Ethyl 2-(4-Benzoyl-2, 5-Dimethylphenoxy) acetate
M Amalanathan, DM Suresh, IH Joe, VB Jothy, S Sebastian, S Ayyapan
Pharm Anal Acta 7 (457), 26-28 , 2016
2016
Citations: 13
Improved photocatalytic properties of WO 3 nanoparticles for Malachite green dye degradation under visible light irradiation: An effect of La doping
G Viswanathan, A Solaiappan, B Thirumalairaj, U Krishnamoorthy, ...
Open Chemistry 22 (1), 20240035 , 2024
2024
Citations: 8
Strategic bandgap tuning of WO 3 nanoparticles for superior visible-light-driven photocatalytic degradation for water purification: an effect of Y 3+ doping
V Gokila, S Ayyappan, P Muthukrishnan, T Brindha, JJ David
Research on Chemical Intermediates 51 (9), 5245-5267 , 2025
2025
Citations: 2
Tailoring photocatalytic performance: Lanthanum doping in nickel oxide for efficient degradation of some industrial cationic dyes in visible light radiation
G Viswanathan, S Ayyappan, B Thirumalairaj, U Krishnamoorthy
Desalination and Water Treatment 320, 100731 , 2024
2024
Citations: 2
Structural, spectral, thermodynamic and HOMO, LUMO analysis of 2, 6 dithenobenzene-3-enyl 3, 5 dimethyl piperdine-4-one: a quantum chemical analysis
RK Sangeetha, S Ayyappan
Oriental Journal of Chemistry 37 (6), 1396 , 2021
2021
Citations: 2
Enhanced photocatalytic and antimicrobial activities of ultrasound assisted exfoliated graphitic carbon nitride nanorods
R Nithya, N Maheswari, R Sabarish, S Ayyappan
AIP Conference Proceedings 2270 (1), 070002 , 2020
2020
Citations: 2
Quantum chemical insight properties of glyphosine (N, N-Bis (phosphonomethyl) glycine)–a combined hf and density functional study.
A Gokila, S Ayyappan
Digest Journal of Nanomaterials & Biostructures (DJNB) 16 (2) , 2021
2021
Citations: 1
THEORETICAL INVESTIGATION OF MOLECULAR STRUCTURE, HOMO-LUMO, HYPERPOLARIZABILITY, NBO ANALYSIS AND DENSITY OF STATES CALCULATION OF BUTENAFINE
RK Sangeetha, S Ayyappan
Digest Journal of Nanomaterials and Biostructures 15 (1), 123-131 , 2020
2020
Citations: 1
Experimental and theoretical spectroscopic studies, charge distribution analysis of single layered graphene
M Saranya, S Ayyappan, R Nithya, A Gokila, RK Sangeetha
Digest Journal of Nanomaterials & Biostructures (DJNB) 12 (1) , 2017
2017
Citations: 1

Dr.AYYAPPAN S

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Scopus Publications

RECENT SCHOLAR PUBLICATIONS

MOST CITED SCHOLAR PUBLICATIONS