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Magnetic iron oxide nanoparticles (MIONs) cross-linked natural polymer-based hybrid gel beads: Controlled nano anti-TB drug delivery application.
Kesavan MP, Ayyanaar S, Vijayakumar V, Dhaveethu Raja J, Annaraj J, Sakthipandi K, Rajesh J. Kesavan MP, et al. J Biomed Mater Res A. 2018 Apr;106(4):1039-1050. doi: 10.1002/jbm.a.36306. Epub 2017 Dec 21. J Biomed Mater Res A. 2018. PMID: 29218783
The mechanical stability and swelling ratio of the magnetic gel beads increased by the addition of PEG with a maximum swelling ratio of 38.67 0.29 g/g. Interestingly, this magnetic gel bead has dual responsive assets in the nano drug delivery application (pH and the …
The mechanical stability and swelling ratio of the magnetic gel beads increased by the addition of PEG with a maximum swelling ratio of 38.6 …
Experimental and Computational studies on Intramolecular charge transfer, Terahertz and Two photon absorption of 3-[(4-Nitrophenyl Azo)]-9H-Carbazole-9-Ethanol (NPACE) from their Vibrational spectra for Optical limiting and NLO applications.
Kannan MR, Punjal A, Puranik R, Pandey U, Prabhu S, Girisun TCS, Vijayakumar T. Kannan MR, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2023 Dec 15;303:123175. doi: 10.1016/j.saa.2023.123175. Epub 2023 Jul 21. Spectrochim Acta A Mol Biomol Spectrosc. 2023. PMID: 37586280
Non-linear optical (NLO) features of 3-[(4-Nitrophenyl Azo)]-9H-Carbazole-9-Ethanol (NPACE) chromophore were investigated by FT-IR, FT-Raman, and UV-visible spectra aided by Density Functional Theory (DFT) using the B3LYP/6-311++G(d,p) basis set of Gaussian 16 W package. I …
Non-linear optical (NLO) features of 3-[(4-Nitrophenyl Azo)]-9H-Carbazole-9-Ethanol (NPACE) chromophore were investigated by FT-IR, FT-Raman …
Experimental and Computational Investigations of the Tropospheric Photooxidation Reactions of 1,1,1,3,3,3-Hexafluoro-2-Methyl-2-Propanol Initiated by OH Radicals and Cl Atoms.
Kumar A, Gonu S, Vijayakumar S, Ramya CB, Rajakumar B. Kumar A, et al. J Phys Chem A. 2021 Jan 21;125(2):523-535. doi: 10.1021/acs.jpca.0c08130. Epub 2021 Jan 6. J Phys Chem A. 2021. PMID: 33405922
In addition to the experimental measurements, computational kinetic calculations were also performed for the title reactions at the M06-2X/MG3S//M06-2X/6-31 + G(d,p) level of theory using advanced methods such as the canonical variational transition-state theory coupled wi …
In addition to the experimental measurements, computational kinetic calculations were also performed for the title reactions at the M06-2X/M …
Multivariate curve resolution -alternating least squares augmented with partial least squares baseline correction applied to mid-IR laser spectra resolves protein denaturation by reducing rotational ambiguity.
Vijayakumar S, Schwaighofer A, Ramer G, Lendl B. Vijayakumar S, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2024 Mar 30;315:124228. doi: 10.1016/j.saa.2024.124228. Online ahead of print. Spectrochim Acta A Mol Biomol Spectrosc. 2024. PMID: 38593537 Free article.
Despite the advantages presented by laser-based mid-IR spectroscopy of proteins, extraction of secondary structure information from spectra, especially in the presence of complex multi-component matrices with overlapping spectral features, remains an impediment that requires fine …
Despite the advantages presented by laser-based mid-IR spectroscopy of proteins, extraction of secondary structure information from spectra, …
Spectroscopic properties of Sm3+ ions doped Alkaliborate glasses for photonics applications.
Nagaraj R, Suthanthirakumar P, Vijayakumar R, Marimuthu K. Nagaraj R, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2017 Oct 5;185:139-148. doi: 10.1016/j.saa.2017.05.048. Epub 2017 May 24. Spectrochim Acta A Mol Biomol Spectrosc. 2017. PMID: 28558322
The luminescence spectra exhibit four emission bands in the visible region due to the (4)G(5/2)(6)H(5/2), (6)H(7/2), (6)H(9/2) and (6)H(11/2) transitions. ...The lifetime values of the Sm(3+) doped studied glasses pertaining to the (4)G(5/2) excited level have been …
The luminescence spectra exhibit four emission bands in the visible region due to the (4)G(5/2)(6)H(5/2), (6)H(7/2), (6)H(9/2) and (6 …
Experimental and Theoretical Investigations on the Reaction of 1,3-Butadiene with Cl Atom in the Gas Phase.
Vijayakumar S, Rajakumar B. Vijayakumar S, et al. J Phys Chem A. 2017 Mar 9;121(9):1976-1984. doi: 10.1021/acs.jpca.6b12227. Epub 2017 Feb 24. J Phys Chem A. 2017. PMID: 28186753
Theoretical calculations were performed for the title reaction using CVT/SCT in combination with CCSD(T)/6-31+G (d,p)//MP2/6-311+G(2df,2p) level of theory, to complement our experimental measurements. ...
Theoretical calculations were performed for the title reaction using CVT/SCT in combination with CCSD(T)/6-31+G (d,p)//MP2/6-311+G …
Is H Atom Abstraction Important in the Reaction of Cl with 1-Alkenes?
Walavalkar MP, Vijayakumar S, Sharma A, Rajakumar B, Dhanya S. Walavalkar MP, et al. J Phys Chem A. 2016 Jun 23;120(24):4096-107. doi: 10.1021/acs.jpca.6b04667. Epub 2016 Jun 10. J Phys Chem A. 2016. PMID: 27253670
For a better understanding of the relative reactivity, ab initio calculations at MP2/6-311+G (d,p) level of theory are carried out in the case of 1-heptene. ...
For a better understanding of the relative reactivity, ab initio calculations at MP2/6-311+G (d,p) level of theory are carried out in …
An Exprimental and Computational Study on the Cl Atom Initiated Photo-Oxidization Reactions of Butenes in the Gas Phase.
Vijayakumar S, Rajakumar B. Vijayakumar S, et al. J Phys Chem A. 2017 Jul 27;121(29):5487-5499. doi: 10.1021/acs.jpca.7b04783. Epub 2017 Jul 18. J Phys Chem A. 2017. PMID: 28682612
Canonical variational transition state theory with small curvature tunneling in combination with MP2/6-31G(d), MP2/6-31G(d,p), MP2/6-31+G(d,p), CCSD(T)/cc-pvdz, and QCISD(T)/cc-pvdz level of theories were used to calculate the temperature-dependent rate coefficients over t …
Canonical variational transition state theory with small curvature tunneling in combination with MP2/6-31G(d), MP2/6-31G(d,p), MP2/6-31+G …