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Wilson K.S.J.,Arul Anandar College Autonomous | Revathy V.,Arul Anandar College Autonomous | Lenin M.M.,Annai Velankanni College | Jothy V.B.,Womens Christian College
Materials Today: Proceedings | Year: 2015

The transmission properties of one dimensional photonic crystals with two defects having structures (HL)n(D1LD2L)m(HL)n, where m is the stack number of the Photonic Quantum Well (PQW) have been theoretically investigated by the transfer matrix method. The thickness and temperature dependence of the defect modes have been studied by considering Si and air as the high and low refractive index materials with GaAs and InSb as the two defects. For a defect lattice with m=1 (two defects) the two peaks due to defects are shifted towards the higher wavelength region, when the thickness of the defect layers is changed. Also, the transmittance peaks are shifted by 0.44. nm/K and 0.50. nm/K due to temperature variation. The above shifts for other cases (m ≠ 1 and n ≠ 1), have also been obtained. Part of these results is in qualitative agreement with the results available in the literature for other photonic crystals. © 2015 Elsevier Ltd. Source


Suresh D.M.,Government Arts College | Amalanathan M.,Annai Velankanni College | Sebastian S.,Sri Manakula Vinayagar Engg College | Sajan D.,Bishop Moore College | And 3 more authors.
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2013

The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N- H···O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. © 2013 The Authors. Source


Suresh D.M.,Government Arts College | Amalanathan M.,Annai Velankanni College | Hubert Joe I.,Center for Molecular and Biophysics Research | Bena Jothy V.,Womens Christian College | Diao Y.-P.,Dalian Medical University
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2014

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule. © 2014 Elsevier B.V. All rights reserved. Source


Rejo Jeice A.,Annai Velankanni College | Gerardin Jayam S.,Holy Cross College | Joseph Wilson K.S.,ArulAnandar College Autonomous
Chinese Physics B | Year: 2015

Simultaneous effect of hydrostatic pressure and polaronic mass on the binding energies of the ground and excited states of an on-center hydrogenic impurity confined in a GaAs/GaAlAs spherical quantum dot are theoretically investigated by the variational method within the effective mass approximation. The binding energy is calculated as a function of dot radius and pressure. Our findings proved that the hydrostatic pressure led to the decrease of confined energy and the increase of donor binding energy. Conduction band non-parabolicity and the polaron masses are effective in the donor binding energy which is significant for narrow dots not in the confined energy. The maximum donor binding energy achieved by the polaronic mass in the ground and excited states are 2%-19% for the narrow dots. The confined and donor binding energies approach zero as the dot size approaches infinity. © 2015 Chinese Physical Society and IOP Publishing Ltd. Source


Suresh D.M.,Government Arts College | Amalanathan M.,Annai Velankanni College | Sebastian S.,Sri Manakula Vinayagar Engg College | Sajan D.,Bishop Moore College | And 2 more authors.
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2012

Vibrational analysis of ethyl 4-nitrophenylacetate (ENPA) molecule was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional theory. The calculated molecular geometry parameters have been compared with XRD data. The detailed interpretation of the vibrational spectra has been carried out by computing Potential Energy Distribution (PED). Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that the charge in the electron density (ED) in the σ and π antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of ICT (intramolecular charge transfer) within the molecule. The simulated spectra satisfactorily coincide with the experimental spectra. © 2012 Elsevier B.V. All rights reserved. Source

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