| 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 | 100 | 2007 |
| 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 | 72 | 2010 |
| 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, 97-105, 2018 | 57 | 2018 |
| 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 | 49 | 2015 |
| 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 | 44 | 2013 |
| 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 | 35 | 2010 |
| 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 | 34 | 2020 |
| 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 | 32 | 2012 |
| 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 | 30 | 2010 |
| 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 | 18 | 2014 |
| 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 | 10 | 2016 |
| FTIR N Sundaraganesan, S Ayyappan FT-Raman spectra and ab initio, DFT vibrational analysis of 2, 17-27, 2007 | 5 | 2007 |
| 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), 2020 | 2 | 2020 |
| 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 | 1 | 2021 |
| Spectral, Thermal, Optical, Dielectric and DFT Studies on 4-Dimethylaminopyridiniumo-Chloro-P-Nitrobenzoate Single Crystals A Gokila, S Ayyappan Tierarztl. Prax. 41, 198-209, 2021 | 1 | 2021 |
| THEORETICAL INVESTIGATION OF MOLECULAR STRUCTURE, HOMO-LUMO, HYPERPOLARIZABILITY, NBO ANALYSIS AND DENSITY OF STATES CALCULATION OF BUTENAFINE RK Sangeetha, S Ayyappan Dig J Nanomater Bios 15 (1), 123-131, 2020 | 1 | 2020 |
| Vibrational analysis of hybrid fabric-reinforced polymer matrix curved composite beams K Jain, BS Kumar, V Gopalan, S Vimalanand, S Ayyappan Composites: Mechanics, Computations, Applications: An International Journal …, 2018 | 1 | 2018 |
| Influence Of Hydroxyapatite On Zinc Tungstate (Hap/Znwo4) Nanoparticles And Its Antimicrobial Properties DS Ayyappan IOSR Journal Of Applied Physics (IOSR-JAP) 15 (6), 16-22, 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 |
| Optimization of parameters influencing the dynamic behavior of a banana fiber-reinforced hybrid polymer matrix D Harikrushna, V Gopalan, S Ayyappan Composites: Mechanics, Computations, Applications: An International Journal …, 2017 | | 2017 |
