Rev. Fr. Dr. S. Xavier

Head & Dean of Studies


Professional Info

Department : Physics
Qualification : M.Sc., B.Ed., M.Phil.,Ph.D
Specialisation : Quantum Computational Physics
Academic Experience : 5 Years
Award : Best researcher- National conference on Functional and Basis sets, Tagore Arts College, 2015
Research Skills : Extensive knowledge of GAUSSIAN 09W and GABEDIT, ORIGEN 6.1 programs., AutoDock
Chief Editor : St. Joseph’s Journal of Humanities and Science- Peer reviewed Journal
Reviewer : Journal of Molecular structure
Journal of Computational science
Main group Chemistry

Publications : Experimental [FT-IR and FT-Raman] Analysis and Theoretical [IR, Raman, NMR and UV-Visible] Investigation on Propylbenzene – Journal of Theoretical and Computational Science: Open Access, S. Xavier, S. Ramalingam and S. Periandy. For full paper download…

NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods – Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, S. Xavier, S. Periandy, S. Ramalingam. For full paper download…

NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO–LUMO and NBO analysis of cumene by quantum computational methods – Journal of Molecular Structure, T. Sivaranjani, S. Xavier, S. Periandy. For full paper download…

Vibrational spectroscopic studies, NLO, HOMO–LUMO and electronic structure calculations of α, α, α -trichlorotoluene using HF and DFT, Spectrochmica Acta Part A 94 (2012) 53– 64, S. Xavier, M. Govindarajan, M. Karabacak, S. Periandy.

Vibrational spectroscopic (IR and Raman) analysis and NMR, UV-Visible, NLO, and MEP investigation of propylbenzene,Journal of theorical and computational science, OMICS Publications, S. Xavier, S. Ramalingam, S. Periandy.

13C NMR, UV-Visible, NLO, and Reactivity investigation and conformational study  of Diphenyl Carbonate, Asian Journal Physics, S. Xavier, S. Ramalingam, S. Periandy.

Electronic Properties (HOMO-LUMO analysis) of SnO2 in Bulk and nano phase, Proceedings of International conference 2013, St. Joseph’s College (Autonomous) Cuddalore, Tamilnadu, Cuddalore, P- 296-298, S. Xavier, S. Ramalingam, S. Periandy.

S. Xavier, S. Periandy, K. Carthigayan, S. Sebastian, Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approachJournal of Molecular Structure 1125 (2016) 204-216

A. Madanagopal, S. Periandy, P. Gayathri, S. Ramalingam, S. Xavier, Molecular structure activity on pharmaceutical applications of Phenacetin using spectroscopic investigation, Journal of Molecular Structure 1127 (2017) 611-625

S. Xavier, S.Periandy, Spectroscopic (FT-IR, FT-Raman, UV And NMR) Investigation On 1-Phenyl-2-Nitropropene By Quantum Computational Calculations, SpectrochimicaActa, SpectrochimicaActa Part A: Molecular and Biomolecular Spectroscopy 149 (2015) 216–230

S.Xavier, and S.Periandy, NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods, SpectrochimicaActa, 137 (2015) 306–320.

M. Govindarajan,M. Karabacak, S.Periandy, S. Xavier, Vibrational spectroscopic studies, NLO, HOMO–LUMO and electronic structure calculations of α,α,α-Trichlorotoluene using HF and DFT, SpectrochimicaActa Part A 94 (2012) 53-64

S. Xavier, S. Ramalingam, S. Periandy, Experimental (FT-IR and FT-Raman) analysis and theoretical [IR, Raman, NMR and UV-visible] investigation of propyl benzene, Journal of theoretical and computational science 2014, 1:2.

T. Sivaranjani, S. Xavier, S. Periandy, NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO–LUMO and NBO analysis of cumene by quantum computational methods, Journal of Molecular Structure 1083 (2015) 39–47.

K. Carthigayan, S.Periandy, and S. Xavier, “ HOMO-LUMO, UV, NLO, NMR and vibrational analysis of 3-methyl-1-phenylpyrazole using FT-IR, FT-Raman, FT-NMR spectra and HF-DFT computational methods”, SpectrochimActa 142 (2015)350-363.

T. Sivaranjani, S. Periandy, S. Xavier, Conformational stability, molecular structure, vibrational, electronic,1H and 13C spectral analysis of 3-pyridinemethanol using ab-initio/DFT method, Journal of Molecular Structure 1108 (2016) 398e410.

D. Bakkiyaraj, S. Periandy, S. Xavier, Spectroscopic (FT-IR, FT-Raman, FT-NMR and UVeVis) investigationonbenzildioxime using quantum computational methods, Journal of Molecular Structure 1108 (2016) 33e45

B.UmaMaheswai, S.Xavier, R. Thilakkumar, FTIR, FT-Raman and Density Functional Theory calculations on Acetazolamide,St. Joseph’s journal of Humanities and Science, Vol. 1, Issue 1, Januray 2014, ISSN. 2347-5331,PP. 115-123.

S.Xavier, S. Sumathi, K sivakamsundari NMR, UV-Visible, NLO, NBO, MEP and Vibrational Spectroscopic (IR and Raman) Analysis of O-Nitrobenzamide, St. Joseph’s Journal of Humanities and Science, Vol.1 issue 2, August 2014, , ISSN. 2347-5331, PP- 54-72

Paper Presented : NMR Analysis and Gaussian Hybrid Computational Investigation MEP/MAPS/HOMO and LUMO on CYCLOHXANONE – in the International Conference on recent advances in Physics 2013 at Uthangarai, Krishnagiri, Tamil Nadu.

13C NMR, UV-Visible, NLO, and Reactivity investigation and conformational study  of Diphenyl Carbonate, National conference on Theoretical and Experimental molecular spectroscopy, 14.03.2014,  Tagore Arts College, Pondicherry.

Exploring the Behaviors of Organic and Bio active compounds by spectroscopic and Quantum computational Techniques (Invited Talk), In the international conference on Recent Trends in Materials science and Applications at Jamal Mohamed College (Autonomous), Tiruchirappalli on 29th February 2016.

Spectrosocpic and Quantum computational investigation on Bio active organic compounds ( Guest lecture) at AVC college, Mayladuthurai on 19.02.2016.

Seminars/Conferences attended : International conference in Recent advance Physics 2013, 12-13 August 2013, Sri Vidya mandir Arts and Science College, Uthagarai, Krishangiri, Tamilnadu, India.

National Science day- Internal Dynamics of the Molecules, 28.02.2013, Tagore Arts College, lawspet Pondicherry, India.

International conference on Emerging Trends in Physics, February 21-22, 2012, St. Joseph’s College (Autonomous) Cuddalore, Tamilnadu.

National workshop on writing scientific proposal and papers for quality research, 14.02.2013, SCSVMV University, Kanchipuruam, Tamilnadu.

International workshop on Advanced topics on Chemistry and Physics, 26-27 November 2012, , SCSVMV University, Kanchipuruam, Tamilnadu.

Seventh Indo-US Workshop on Mathematical chemistry, December 4-6, 2012, Prist University, Thanjaour, Tamilnadu.

National workshop on Modern Physical and chemical Instrumentation Techniques, 21-21 March

2012, SCSVMV University, Kanchipuruam, Tamilnadu.

National Worshop on Emerging communication systems, 10.02.2012, St. Joseph’s College (Autonomous) Cuddalore, Tamilnadu.

National conference on Advanced material science, March 20, 2009 St. Joseph’s College (Autonomous) Cuddalore, Tamilnadu, India

National conference on Theoretical and Experimental molecular spectroscopy, 14.03.2014, Tagore Arts College, Pondicherry.


Personal Info

D.O.B : 18/02/1974
Mobile :
Email : [email protected]
Communication Address : St. Joseph’s College of Arts and Science(Autonomous), Cuddalore.