St. Xavier's College

ST. XAVIER'S COLLEGE

THUMBA, THIRUVANANTHAPURAM

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sheeja mol

PG Department of Physics

Dr. Sheeja Mol G.P.

Assistant Professor

gpsheejamol1989@gmail.com9946319322

Profile Summary

Dr. Sheeja Mol G.P. is an Assistant Professor of Physics at St. Xavier’s College, Thumba, with over five years of teaching experience across premier institutions in Kerala. She pursued her academic training entirely within Kerala and Tamil Nadu, culminating in a Ph.D. from Manonmaniam Sundaranar University, with research conducted at Nesamony Memorial Christian College. Her specialisation lies in Quantum Chemical Computations and Vibrational Spectroscopy, with a distinguished research focus on the structural, spectroscopic, and pharmacokinetic profiling of bioactive and anticancer compounds using advanced computational tools such as Gaussian, Origin, and molecular docking software.

A prolific researcher, she has authored over twenty publications in reputed international journals, including the Journal of Molecular Structure, Spectrochimica Acta, and ACS Omega, alongside several book chapters and an edited volume. Her work has been strengthened by two research grants, including a DST-WISE KIRAN project as Co-Principal Investigator, and recognised through best paper and poster awards at national seminars. With active participation in over forty conferences and numerous workshops spanning computational chemistry, spectroscopy, and materials science, Dr. Sheeja Mol’s career reflects a sustained commitment to research excellence and scientific inquiry.

Experience

5 years 6 months

Specialization

Quantum chemical computations, Vibrational Spectroscopy

Qualifications

MSc,M.Phil,BEd,PhD

Seminars & Workshops

  • Modeling the structural and reactivity properties, wave function dependent properties and pharmacokinetics of Citronellol, ICSRM-2025, 30/1/2025-31/1/2025.
  • In-silico analysis, charge transfer excitation and ADMET predictions on Citronellol, NGM 2025, 17/09/2025-19/09/2025. International&National Seminars/Workshops/Conferences/symposiums participated (40)
  • Structural, reactive site analyses, Topology analyses, and Hirshfeld surface analysis studies on Methyl Caffeate isolated from Solanum Torvum swartz fruits, ICAMCP-2024, 25/4/202426/4/2024.
  • Insilico analysis, charge transfer excitation, and wave function analyses on methyl caffeate extracted from Solanum Torvum Swartz fruit, NICHE, 22/8/2024-23/8/2024.
  • Modeling the structural and reactivity properties of Citronellol, ICIHMR-2024, 20/12/2024-21/12/2024.
  • Density Functional studies with Molecular docking approach on an N-(4-hydroxy-3 methoxy benzyl)-benzamide, ICCAMS 2023, St. Joseph’s College Tiruchirappalli, 10/2/2023-11/2/2023.
  • Structural analysis and Topology analysis of β-Caryophyllene, Holy Cross College Nagercoil, 17/2/2023.
  • Hirshfeld surfaces and quantum chemical investigations of Chloro-N-(4-hydroxy-3-methoxy-benzyl)-2,2-dimethyl propenamide, St. Joseph College of Arts and scince for women, Salem, 28/2/2023.
  • Computational investigation on structural, reactive sites (HOMO-LUMO, MEP, ELF, LOL, RDG) identification and pharmacokinetic (ADME) properties of β-Caryophyllene, RTMS- 2023, Department of Physics, Arul Anandar College, Karumathur, 9/3/2023-10/3/2023.
  • Crystal structure, Hirschfeld surface investigation, molecular docking and comparative DFT studies of €-3-(3-Chlorophenyl)-N(4-hydroxy-3-methoxy benzyl) acrylamide, ICRTP-2023, Jayaraj Annapackiam college for women, periyakulam, theni.16/3/202317/3/2023
  • Computational investigation on structural, reactive sites (HOMO-LUMO, MEP, ELF, LOL, RDG) identification and pharmacokinetic (ADME) properties of anticancer drug Capsaicin, ICETSMA-2023, NMCC marthandam, 20/3/2023-21/3/2023.
  • Modeling the structural and reactivity properties of Capsaicin wave function dependent properties and In-silico analysis, NCAP2023, Malankara catholic college, Mariagiri, 11/5/2023-12/5/2023.
  • Reactive site analysis wavefunction-dependent properties, pharmacokinetics and in-silico analysis of (E)-N-[(4-hydroxy-3methoxyphenyl) methyl]-8-methylnon-6-enamide , LASER 2023, Periyar University, Salem, 14/9/2023-16/9/2023.
  • Biological, topological, and pharmacokinetics insights on capsaicin as a potential anticancer agent, ICAFM 2023, TBML college, Porayar, 3/10/2023-4/10/2023
  • Modeling the structural and reactivity properties of methyl caffeate extracted from Solanum Torvum Swartz fruit, ROWS 2023, University of Kerala, Kariavattom, 26/11/2023.
  • International conference on ICCAMS 2023, 10/2/202311/2/2023, St. Joseph’s College Tiruchirappalli.
  • National conference on advances in materials science, 17/2/2023, Holy Cross College Nagercoil.
  • International conference on RTMS-2023, Department of Physics, 9/3/2023-10/3/2023, Arul Anandar College, Karumathur,
  • International conference on ICRTP-2023, Jayaraj Annapackiam college for women, periyakulam, theni.16/3/202317/3/2023
  • International conference on ICETSMA-2023, NMCC marthandam, 20/3/2023-21/3/2023.
  • National conference, NCAP-2023, Malankara catholic college, Mariagiri, 11/5/2023-12/5/2023.
  • International Conference on LASER 2023, Periyar University, Salem, 14/9/2023-16/9/2023.
  • International Conference on ICAFM 2023, TBML college, Porayar, 3/10/2023-4/10/2023. International & National webinars/ Online workshops participated (78)
  • Structural analysis, Spectroscopic analysis, Chemical reactivity, anticancer activity of (E) -3-(3-chlorophenyl)-N-(4hydroxy-3-methoxy benzyl) acryl amide by theoretical approach, ICEBAA-2022, April 21-22,2022, Periyar University, Salem, Tamilnadu, India., page no.42
  • Spectroscopic analysis, Chemical reactivity, anticancer activity of 8-Methyl-N-vanillyl-6- nonenamide by theoretical approach , ICNTCR 2022, April 29-30, 2022, S.U.S. Govt. College Matak Majri, Indri, Karnal, Hariyana, India.
  • Spectroscopic analysis, Chemical reactivity, anticancer activity of N-(4-hydroxy-3-methoxy benzyl) benzamide by theoretical approach, NCAMA-2022, May 5-6,2022, Karpagam academy of higher education, Coimbatore, Tamilnadu, India, ISBN Number: 978-93-5627-442-6, page no : 24
  • Structural analysis, Spectroscopic analysis, Chemical reactivity, anticancer activity of 3-Chloro-N-(4-hydroxy-3methoxy-benzyl)-2,2-dimethyl propanamide by theoretical approach, ICMPMA-2022, May 9-13, 2022, Research & Postgraduate Department of Physics Fatima Mata National College (Autonomous), Kollam, Kerala, India., ISBN number: 978-81950724-2-2, page no: 180.
  • Density functional studies with molecular docking approach on an anticancer drug 8-methyl-N-Vanillyl-6-nonenamide, NSP-22, May 24, 2022, Research and PG department of physics, Women’s Christian College, Nagercoil, Tamilnadu, India
  • Synthesis, crystal structure, Hirschfeld surface investigation, molecular docking and comparative Dft Studies Of(E) -3-(3Chlorophenyl)-N-(4- Hydroxy-3-Methoxy Benzyl) acryl amide, NCETMS-2022, June 5-6,2022 , Department of Physics, St. Dominic’s College Kanjirapally, Kottayam, Kerala, India, page no: 20.
  • A DFT study of vibrational spectra of 8-methyl-N-Vanillyl-6nonenamide with molecular structure, HOMO-LUMO, MEPS/EPS and molecular docking, ICRIMSR-2022, June 9-11, 2022, Department of basic science, life science and pharmacy, Karpagam Academy of higher education, Coimbatore, Tamilnadu, India. ISBN - 978-93-5636-808-8.
  • Density functional studies with molecular docking approach on an anticancer drug 8-methyl-n-vanillyl-6- Nonenamide, ROWS 2022, University of Kerala, Dept of Optoelectronics, , 4/11/2022, ISBN: 978-93-5768-2909
  • National Seminar “ Pharmacodynamics and Pharmacokinetics”, 1,2 August 2022, St. Joseph’s College for Women, Alappuzha, Kerala.
  • International conference ROWS 2022, 4/11/2022, University of Kerala, Dept of Optoelectronics, ,
  • Structural activity, fungicidal activity and molecular docking of certain triphenyl methyl imidazole derivatives by experimental and computational spectroscopic techniques, International EConference on recent trends in nanotechnology and material sciences(ICRTNM-2021), January 18-20,2021, St. Joseph’s College for Women, Alappuzha, Kerala, India
  • International webinar on “Functional novel materials for electrochemical sensors and energy storage devices”, May 15, 2020, Thiagarajar College, Madurai, Tamilnadu, India.
  • International seminar on “ The role of nanotechnology against COVID-19”, May 20-22, 2020, Alagappa University, Karaikudi, Tamilnadu, India.
  • International webinar on “Materials for energy, environment and healthcare applications”, May 21-22, 2020, The Gandigram rural institute, Gandigram, Tamilnadu, India.
  • International webinar on “Probing semiconductors using light”, May 22, 2020, St.Joseph’s College Irinjalakuda, Kerala, India.
  • International webinar on : A travel for Scientific Indian minds:, May 21-29,2020, Saurashtra university, Rajkot, Gujarat, India.
  • International webinar on “ Passive and Active Hyperbolic metamaterials and their applications”, May 26, 2020, SRM Institute of Science and Technology, Ramapuram, Chennai, Tamilnadu, India.
  • International webinar on “The Universe: reaching through radio waves”, May 29, 2020, Karunya institute of Technology and sciences, Coimbatore, Tamilnadu, India.
  • International webinar on “Current applications of NMR Spectroscopy”, May 29, 2020, Tirunelveli Dakshina Mara Nadar Sangam College, Tamilnadu, India.
  • International webinar on “Cyclic and linear sweep voltammetry-fundamentals and applications”, May 31, 2020, Bhaktavatsalam memorial college for women, Chennai, Tamilnadu, India.
  • International webinar on “Raman Spectroscopy”, June 1, 2020, TKMM College, Alappuzha, Kerala, India.
  • International webinar on “Photonics 2020”, June 3, 2020,Christ Nagar College, Maranallor, Trivandrum, Kerala, India.
  • International webinar on “ Lasers, Optics and Photonics”, June 11-13, 2020, Chikkanna Government arts college, Tiruppur, Tamilnadu,India.
  • International webinar on “ Listening to the Universe with gravitational waves”, June 19,2020, Rajapalayam Raju’s College, Tamilnadu, India.
  • International webinar series on “ A star’s at the center of our milky way Galaxy”, June 19,2020 Karunya Institute of technology and sciences, Coimbatore, Tamilnadu, India.
  • International webinar on “Flexible energy storage devices”, JNTU, Hyderabad, June 20,2020
  • International webinar on “Thin film deposition techniques and its applications”, Thayumanavar Hindhu college, June 25, 2020, Tirunelveli, India.
  • International webinar on “ Recent advances in material science and technology”, June 26,2020, Aditanar college of arts and science, June 26, 2020, Tiruchendur.
  • International webinar “Adventures with Black holes: Unfolding the Nobel Prize Winning Discoveries in Physics 2020”, October 18-
  • National level workshop on “Sample preparation and data acquisition”, October3,2019, NMCC Marthandam, Tamilnadu, India.
  • Quantum chemical computations and vibrational spectroscopic analysis and antifungal studies of 1-trityl-1H-imidazole, National Seminar on “Interdisciplinary approaches in materials and biological research ”, IAMBR-2018, February 16-17, 2018, Mahatma Gandhi College, Trivandrum, Kerala, India.
  • Investigations of vibrational spectra and bioactivity of ethyl N[1-(piperidin-1-yl methyl) benzimidazol-2-yl] carbamate, National Seminar on “Insights into the interdisciplinary perspectives of chemical and biosciences”, February 26-28, 2018, Govt. Arts College, Trivandrum, Kerala, India.
  • DFT calculations, spectroscopic characterization (FT-IR, FTRaman, NMR), In-vitro and In-silico analysis of 1-[(2methylphenyl)-diphenyl methyl ] imidazole, National Symposium on "Spectroscopy: fundamentals and recent trends", March 9, 2018, St.Cyril's college, Adoor, Pathanamthitta, Kerala.
  • Quantum chemical computations, vibrational spectroscopic analysis and antifungal studies of 1-trityl-1H-imidazole, International conference on “KAAS2018”, September 28-29, 2018, NMCC Marthandam, Tamilnadu, India.
  • DFT calculations, spectroscopic characterization (FTIR), and in-silico analysis of 1-[(2-fluorophenyl)-diphenyl methyl] imidazole, National Seminar on “Neoteric advances in chemistry, NACS2018”, October 11-12, 2018, University of Kerala, Kariavattom Campus, Trivandrum, Kerala, India.
  • National Seminar on “Interdisciplinary approaches in materials and biological research ”, IAMBR-2018, February 16-17, 2018, Mahatma Gandhi College, Trivandrum, Kerala, India.
  • National Seminar on “Insights into the interdisciplinary perspectives of chemical and biosciences”, February 26-28, 2018, Govt. Arts College, Trivandrum, Kerala, India.
  • National Symposium on "Spectroscopy: fundamentals and recent trends" , March 9, 2018, St. Cyril's college, Adoor, Pathanamthitta, Kerala.
  • International conference on “KAAS2018”, September 28-29, 2018, NMCC Marthandam, Tamilnadu, India.
  • National Seminar on “Neoteric advances in chemistry, NACS2018”, October 11-12, 2018, University of kerala, Kariavattom Campus, Trivandrum, Kerala, India.
  • Quantum chemical computations, vibrational spectroscopic analysis and antifungal studies of methyl 2-[N-(furan-2-carbonyl)- 2,6-dimethyl aniline]propanoate, National Conference on “Research in Present Scenario”, RESCON2017, January 27, 2017, NMCC Marthandam, Tamilnadu, India.
  • Experimental (FT-IR and FT-Raman) and theoretical (DFT) studies of vibrational and molecular structure of methyl 2-(N-(2methoxy acetyl)-2,6-dimethyl aniline) propanoate, International Conference on “Nanotechnology: The fruition of Science”, ICON17, February 15-16, 2017, NMCC Marthandam, Tamilnadu, India.
  • Molecular structure, vibrational spectra and DFT molecular orbital calculations of methyl N-(2-furoyl)-N-(2,6-xylyl)-DLalaninate, National seminar on ''Crystal Growth and applications”, NSCGA-2017, March 6-8, 2017, National College, Tiruchirappalli, India.
  • Vibrational spectroscopic analysis and electronic spectral analysis on methyl 2-[N-(furan-2-carbonyl)-2,6-dimethyl anilino] propanoate, National seminar on ”Recent advances in chemical sciences”, RACS-17, March 13-14 2017, University college, Trivandrum, Kerala, India.
  • Quantum chemical computations and vibrational spectroscopic analysis of Methyl 2-(N-(2-methoxy acetyl)-2,6-dimethyl anilino)propanoate, International Conference on “Spectroscopy of Biomolecules and Advanced materials”, ICSBAM-17, October 4-7, 2017, Christian College Chengannur,Kerala, India.
  • National level workshop on "Computational quantum chemistry" , January 5-7 , 2017, Sacred Heart College, Thevara,Kerala.
  • National Conference on “Research in Present Scenario”, RESCON2017, January 27, 2017, NMCC Marthandam, Tamilnadu, India.
  • International Conference on “Nanotechnology: The fruition of Science”, ICON-17, February 15-16, 2017, NMCC Marthandam, Tamilnadu, India.
  • National seminar on ''Crystal Growth and applications”, NSCGA-2017, March 6-8, 2017,National College, Tiruchirappalli,India
  • National seminar on” Recent advances in chemical sciences”, RACS-17, March 13-14 2017, University college, Trivandrum, Kerala, India.
  • International Conference on “Spectroscopy of Biomolecules and Advanced materials”, ICSBAM-17, October 4-7, 2017, Christian College Chengannur,Kerala, India.
  • National level workshop on "Computer aided drug discoveryCurrent approaches and insights" , December 28-29 , 2017, Athmic Biotech Solutions Pvt Ltd, Kalliyoor, trivandrum, Kerala.
  • DFT and vibrational spectroscopic study on methyl N-(methoxy acetyl)-N-(2,6-xylyl)-DL-alaninate fungicide, National seminar on ''Advanced analytical techniques'', NSAAT 2016, March 9-11, Mar Ivanious college, Nalanchira, Trivandrum, Kerala, India
  • DFT and vibrational spectroscopic study on methyl N-(2furoyl)-N-(2,6-xylyl)-DL-alaninate fungicide, International Conference on “Integration of STEM education and mental health” special session : Advances in applied sciences, ICISEM16, June 20-21, 2016, Noorul Islam centre for higher education, Kumaracoil, Thuckalay, Kanyakumari, Tamilnadu, India.
  • DFT and vibrational spectroscopic study on furalaxyl”, National seminar on ''Photonics , medicine and the environment, NSPME 2016, June 22-23, All saint’s college, Trivandrum, Kerala, India.
  • FTIR and FTRaman spectra, vibrational assignments and DFT of methyl 2-[N-(furan-2-carbonyl)-2,6-dimethyl anilino]propanoate, National Conference on Technologically advanced materials (NCTAM-2016), September 6, 2016, Muslim arts college, Thiruvithancode, Tamilnadu, India
  • Intramolecular hydrogen bonding, structural and vibrational assignments of methyl N-(2,6-dimethyl phenyl)-N-(2-furoyl)-DLalaninate, National seminar on ''NMR spectroscopy and its Biomedical applications'', NSNBA 2016, October 6-7, Mar Ivanious college, Nalanchira, Trivandrum, Kerala, India
  • National seminar on ''Advanced analytical techniques'', NSAAT 2016, March 9-11, Mar Ivanious college, Nalanchira, Trivandrum, Kerala, India.
  • National level workshop on "Vibrational spectroscopy in structure and chemical property studies" , March 23-24 , 2016, SAIF, IIT Madras, India.
  • International Conference on “Integration of STEM education and mental health” special session : Advances in applied sciences, ICISEM16, June 20-21, 2016, Noorul Islam centre for higher education, Kumaracoil, Thuckalay, Kanyakumari, Tamilnadu, India.
  • National seminar on ''Photonics , medicine and the environment'', NSPME 2016, June 22-23, All saint’s college, Trivandrum, Kerala, India.
  • National Conference on Technologically advanced materials (NCTAM-2016), September6, 2016,Muslim arts college, Thiruvithancode, Tamilnadu,India.
  • National seminar on ''NMR spectroscopy and its Biomedical applications'',NSNBA 2016, October 6-7, Mar Ivanious college, Nalanchira, Trivandrum, Kerala, India.
  • Molecular vibrational investigation on 6-(2-chloroanilino)-2,4dichloro-1,3,5-triazine compound, National seminar on nanomaterials and it’s applications, NSNA 2015, October 1, Mar Ivanious college, Nalanchira, Trivandrum, Kerala.
  • Electronic (uv-visible) spectral investigation on 6-(2chloroanilino)-2,4-dichloro-1,3,5-triazine fungicide, National seminar on “perspectives in Raman spectroscopy”, October 15-16, 2015, St.John’s college, Anchal, Kollam, Kerala.
  • Structural, vibrational and electronic investigations on N-(4,6dichloro-1,3,5-triazine-2-yl) aniline, National seminar on AMS 2015, December 3-4, Govt. college for women, Trivandrum, kerala.
  • National conference on Spectrophysics-2015,Januray3031,S.T.Hindhu,College , Nagercoil, Tamilnadu, India.
  • National workshop on "NMR Spectroscopy" , February 25-27 , 2015, SAIF, IIT Madras, India.
  • National seminar on “Advanced materials” , SPECTRUM 2015, March2-3, Government College for women, Trivandrum, Kerala.
  • National seminar on nanomaterials and it’s applications, NSNA 2015, October 1, Mar Ivanious college, Nalanchira, Trivandrum, Kerala.
  • National seminar on “perspectives in Raman spectroscopy”, October 15-16, 2015, St.John’s college, Anchal, Kollam, Kerala.
  • National seminar on “Advancements in material science” , AMS 2015, December 3-4, Government College for women, Trivandrum, Kerala.
  • National seminar on Detection and applications of ionizing radiation, March 29,2014, Women's Christian College, Nagercoil, Tamil Nadu, India
  • National seminar on Advances in material science, September 29-30,NSAMS 2014, MS University, Tirunelveli, Tamilnadu, India.
  • National conference on Recent trends in quantum chemistry, December 12-13,Quantum 2014, NMCC Marthandam, Tamilnadu, India.
  • National seminar on Current developments in physics, September 20,2013, Women's Christian College, Nagercoil, Tamilnadu,India
  • Molecular vibrational investigation on 6-(2-chloroanilino)-2,4dichloro-1,3,5-triazine compound, National level workshop on computational chemistry- from theory to applications (In Silico15), July 29-31, Milad-E-Shereif memorial college, kayamkulam, Alappuzha, kerala.Pg:62-65.
  • National level workshop on computational chemistry- from theory to applications (In Silico-15), July 29-31, Milad-E-Shereif memorial college, kayamkulam, Alappuzha, kerala.

Projects

  • AFRG (Anweshan Faculty Research Grant) 2022–2023, Reference number 265/2023, sanctioned by the Management, St Joseph’s College for Women, Alappuzha, Kerala (Rs.5000/-). Principal Investigator (PI). Project title: Spectroscopic and quantum computational study on anticancer drug capsaicin and its derivatives.
  • Consolidation of University Research for Innovation and Excellence (CURIE) in Women Institutions, WISE-KIRAN, File number: DST/CURIE-PG/2023/9. Project title: Experimental and Theoretical studies on the synthesis and characterization of nanostructured materials for optoelectronic, chemical sensing and biological applications. Co-Principal Investigator (Co-PI).

Awards & Recognitions

  • Best oral presentation award second prize: NSRISTS-2024, NICHE, KUMARAKOIL,
  • Best poster presentation award first prize- National seminar on nanomaterials and it’s applications, NSNA 2015, October 1, Mar Ivanios college, Nalanchira, Trivandrum, Kerala.

Research and Publications

  • Microwave-assisted synthesis and multifunctional insights of a tetraazamacrocyclic Schiff base: spectral analysis, DFT, molecular docking, NLO and bioactivity , J. P. Remiya, B. Shyni , T. S. Sikha , G. P. Sheeja Mol ,N. Suma, Journal of Inclusion Phenomena and Macrocyclic Chemistry, (2026), https://doi.org/10.1007/s10847026-01355-y. Indian Journals (3)
  • Exploring the potential of diosgenin as a promising antitumor agent through comprehensive spectroscopic characterization, solvent–solute interactions, topological properties, Hirshfeld surface, and molecular docking interactions with 2NZT and 2I1V proteins , A.Ram Kumar,S.Selvaraj, A.S.Vickram, G.P.Sheeja Mol, Shikha Awasthi,M.Thirunavukkarasu, Manickam Selvaraj, Sanjay Basumatary, Spectrochimica Acta Part A, 327(2025) 125349.
  • Experimental and theoretical investigations of prifinium bromide: structural insights, spectroscopic features, topological aspects, and biological properties, S.Selvaraj,A. RamKumar, A.S.Vickram, G.P.Sheeja Mol, M.Thirunavukkarasu, Mohanraj Kumar, International journal of Applied Science and Engineering, 22(1) (2025) 2024237
  • Legal perspectives on green-synthesized sustainable antibacterial solutions: a review, Green Antibacterial materials, Woodhead publiching in materials, ISBN: 978-0-443-33761-1 ,2025 Book editor (2)
  • A.Ram Kumar, C.Senthamil Selvi, S.Selvaraj, G.P.Sheeja Mol, and P.Jayapraksh, In Silico studies on the molecular geometry,FMO, Mulliken charges,MESP,ADME and Molecular docking prediction of Pyragallol Caboxaldehyde as potential antitumor agents, Physical Chemistry Research, Vol. 12, No. 2, 305320, June 2024. ISSN: 2322-5521.
  • C.Kumaran, I.Bhaskaran, P.Raj Kumar, Sankar Selvaraj, Sheeja Mol.G.P, Structural optical and magnetic properties of Palladium (Pd) doped Cerium Oxide(CeO2) nanoparticles, Physical Chemistry Research, Vol.12, No.2,407-417, June 2024. ISSN: 2322-5521.
  • A. Ram Kumar , L. Ilavarasan , G. P. Sheeja Mol , S. Selvaraj , Mohammad Azam , P. Jayaprakash , M. Kesavan , Mahboob Alam , J. Dhanalakshmi , Saud I. Al-Resayes , A. Ravi, Spectroscopic (FTIR, FT-Raman, UV-Vis and NMR) and computational (DFT, MESP, NBO, NCI, LOL, ELF, RDG and QTAIM) profiling of 5-chloro-2hydroxy-3-methoxybenzaldehyde: A promising antitumor agent, Journal of Molecular Structure , 1294 (2024) 136974. ISSN : 00222860
  • A. Ram Kumar, S. Selvaraj , G. P. Sheeja Mol , M. Selvaraj , L. Ilavarasan, Sarvesh kumar Pandey, P. Jayaprakash, Shikha Awasthi, Omeer Albormani, A. Ravi, Synthesis, solvent-solute interactions (polar and non-polar), spectroscopic insights, topological aspects, Fukui functions, molecular docking, ADME, and donor-acceptor investigations of 2(trifluoromethyl)benzimidazole: A promising candidate for antitumor pharmacotherapy, Journal of Molecular Liquids, (2024)., ISSN: 0167-7322.
  • A. Ram Kumar ,S. Selvaraj , P. Rajkumar , J. Dhanalakshmi , Mohanraj Kumar , Senthil Kumar Nagarajan , P. Jayaprakash , G.P. Sheeja Mol , Shikha Awasthi , Sarvesh Kumar Pandey ,Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach, Chemical Physics Impact 8(2024) 100443.
  • Modeling the structural and reactivity properties of capsaicin [(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6enamide] wavefunction-dependent properties, pharmacokinetics, in-silico analysis, and molecular dynamics simulation, G.P. Sheeja Mol , D. Aruldhas , I. Hubert Joe , S. Selvaraj , Anuroopa G. Nadh , Journal of Molecular Structure, Volume 1304, (2024) 137591,
  • Open access in-silico tools to predict the Admet profiling of Methyl caffeate, Chapter 5, Emerging Technologies unveiled: Applications of Blockchain, AI and IoT across Science & Technology, First edition, edited by Dr. Sonia Gupta, pages 54-79, Manglam Publications, Delhi,2024, ISBN No. 978-81-19681-89-1
  • Exploring Advanced Materials for Engineering Applications, ISBN: 978-81-974501-8-1, SRR Publicizing Research, 2024.
  • Sheeja Mol G. P. , Arul Dhas , I. Hubert Joe and Anuroopa G. Nadh, An Investigation on the Molecular Structure, AntiInflammatory Ability of (E) -3-(3-Chlorophenyl)- N-(4-Hydroxy-3Methoxy Benzyl)Acryl Amide: DFT Calculations and Docking Simulations, Polycyclic Aromatic Compounds, (2023), : https://doi.org/10.1080/10406638.2023.2228452 ISSN: 15635333
  • A.Ram Kumar , S. Selvaraj , P. Anthoniammal , R.Jothi Ramalingam , Ranjith Balu , P. Jayaprakash , G.P.Sheeja Mol, Comparison of spectroscopic, structural , an d molecular dockin g studie s of 5 - nitr o - 2 -fluoroaniline an d 2 -nitr o - 5 fluoroaniline: An attempt on fluoroaniline isomers, Journal of Fluorine Chemistry, (2023) Vol. 270, 110167,
  • 1016/j.jfluchem.2023.110167., ISSN : 1873-3328
  • A. Ram Kumar, S. Selvaraj,Mohammad Azam, G.P. Sheeja Mol, N. Kanagathara, Mahboob Alam, and P. Jayaprakash ,Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent, ACS Omega 2023, 8, 34, 31548– 31566 https://doi.org/10.1021/acsomega.3c04922, ISSN : 24701343.
  • Molecular modeling, Quantum chemical Techniques and Biological evaluation of 3-chloro- N-(4-hydroxy-3-methoxy Benzyl)-2,2-Dimethyl Propanamide, Chapter 13,Recent Advancements in Science and Technology, First edition, edited by Dr.Subodh Kumar Sharma and Dr.Deeksha Yajurvedi, Pages 124135, Manglam Publications, Delhi,2023, ISBN: 978-93-91193-79-9.
  • Molecular modelling and Dft studies of Capsaicin derivative N(4-Hydroxy-3Methoxy Benzyl)-Benzamide as a Potential anticancer agent, Chapter 1, Futuristic trends in science and technology, First edition, edited by Dr.Subodh Kumar Sharma and Dr.Deeksha Yajurvedi, Pages 1-25, Manglam Publications, Delhi,2023, ISBN: 978-81-964432-2-1.
  • Open Access in-Silico Tools to Predict the Admet Profiling of Capsaicin, The Wellness Molecule: Bioactive Compounds and Their Health Benefits , Editor – Dr. Shashank Sharma, Prof. (Dr.) Divya Prakash, Prof. (Dr.) Suresh Kumar Published by – SAAR Publications (Reg.) ,Edition – September 2023, ISBN – 978-81958117-8-6.
  • G.P.Sheeja Mol, D. Aruldhas, I.Hubert Joe , Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl, HELIYON, (2022) , Vol.8, issue 11,e11417, ISSN: 2405-8440.
  • N.Suma, D.Aruldhas, I.Hubert Joe, B.S.Arun Sasi, A.Ronaldo Anuf, G.P.Sheeja Mol, S.Balachandran, Jesby George, Spectroscopic analysis, Electron localization function(ELF) studies, herbicidal activity and molecular dynamics simulation of propachlor Herbicide: A combined experimental and theoretical approach. Journal of Molecular Structure,1221 (2020) 1-14.
  • G.P.Sheeja Mol, D. Aruldhas, I.Hubert Joe, S. Balachandran, A. Ronaldo Anuf, Jesby George , Spectroscopic investigation, fungicidal activity and molecular dynamics simulation on benzimidazol-2-yl carbamate derivatives, Journal of Molecular Structure, 1176 (2019) 226-237.
  • G.P.Sheeja Mol, D. Aruldhas, I.Hubert Joe, S. Balachandran, A. Ronaldo Anuf, Jesby George, Anuroopa.G.Nadh , Structural activity, fungicidal actvity and molecular dynamic simulations of certain triphenyl methyl imidazole derivatives by experimental and computationalspectroscopictechniques,SpectrochimicaactapartA molecularandbiomolecularspectroscopy, 212 (2019) 105-120.
  • G.P.Sheeja Mol, D. Aruldhas, I.Hubert Joe, S. Balachandran, A. Ronaldo Anuf, Jesby george ,Structural activity (monomer and dimer), spectroscopic analysis, chemical reactivity, fungicidal activity and molecular dynamics simulation of phenyl benzamide fungicides : A combined experimental and theoretical approach, Journal of Molecular Structure,1193 (2019) 24-44.
  • G.P. Sheeja Mol, D. Aruldhas, I.Hubert Joe, S. Balachandran, Experimental and theoretical spectroscopic analysis, chemical reactivity and fungicidal activity study on benalaxyl along with quantum chemical computation on metalaxyl and furalaxyl, Chemical data collections,17-18 (2018) 370-393.
  • G.P.Sheeja Mol, D. Aruldhas, Investigations of vibrational spectra and bioactivity of ethyl N-[1-(piperidin-1-yl methyl) benzimidazol-2-yl] carbamate” Bulletin of pure and applied sciences Sec.C-Chemistry, 37 (2018) 20-25.
  • G.P.Sheeja Mol, D. Aruldhas, Experimental (ft-ir & ft-raman) and theoretical (dft) studies of vibrational and molecular structure of methyl 2-(n-(2-methoxy acetyl)- 2,6dimethyl anilino) propanoate, International Journal of latest trends in engineering and technology, (2017) 066-069.
  • G.P. Sheeja Mol, D. Aruldhas, I.Hubert Joe, S. Balachandran, Normal coordinate analysis and fungicidal activity study on anilazine and its related compound using spectroscopic techniques ,Chemical Physics letters 654 (2016) 125-134.
  • G.P.Sheeja Mol, D. Aruldhas, I.Hubert Joe, S. Balachandran, DFT and vibrational spectroscopic study on methyl N-(2-furoyl)-N(2,6-xylyl)-DL-alaninate fungicide,Journal of applied science and engineering methodologies,(2016) vol.2,no.3,pp.278-281. ISSN : 2347-8586. Book chapter Published (5)
  • Quantum chemical investigations, Hirschfeld surface analysis, FMO, MESP, topology analyses, in-silico analysis and pharmacokinetics properties of 3-chloro-N-(4-hydroxy- 3methoxy-benzyl)-2,2-dimethyl propanamide [CHMBDP] Sheeja Mol G.P.,D. Aruldhas, I. Hubert Joe, S. Selvaraj, Anuroopa G. Nadh, and Jitha Kunhikrishnan , Molecular crystals and liquid crystals.