Unraveling the secrets of molecular and electronic structures of [Fe(CO)4(GeX)]: A DFT study
Immanuel, Selvaraj, Abimathi, Arivalagan, Manivarman, S., Rajaram, Rajendran, Adaikalaraj, Chinnappan, Paularokiadoss, Francisxavier, Christopher Jeyakumar, Thayalaraj
Published in Chemical physics impact (01.06.2024)
Published in Chemical physics impact (01.06.2024)
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Journal Article
An efficient synthesis, structural analysis, and computational studies of benzothiazole derivatives activated by formic acid under solvent-free conditions
Abdalkarim, Karzan Aziz, Mohammed, Sewara Jalal, Hasan, Aso Hameed, Omer, Khalid M., Paularokiadoss, Francisxavier, Hamarouf, Rebaz Fayaq, Aziz, Kosar Hikmat Hama, Hassan, Hanar Qadir, Christopher Jeyakumar, Thayalaraj
Published in Chemical physics impact (01.06.2024)
Published in Chemical physics impact (01.06.2024)
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Journal Article
Understanding the electronic structure of the alkaloid in scorpion venom through drug adsorption and molecular docking studies on COVID-19 proteins
Ilavarasi, Anbumani Velmurugan, Paularokiadoss, Francisxavier, Novena, L. Mary, Pooventhiran, T., Erkan, Sultan, Celaya, Christian A., Thomas, Renjith, Ampasala, Dinakara Rao, Christopher Jeyakumar, Thayalaraj
Published in Chemical physics impact (01.12.2023)
Published in Chemical physics impact (01.12.2023)
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Journal Article
Sunlight-activated dye degradation of ZnO/CdO-decorated graphene oxide and its antibacterial activity
Pritha, Periyasamy, Kishore, Govindarajalu, Xavier, S., Paularokiadoss, Francisxavier, Bhakiaraj, D., Periandy, S., Bouzid, Gassoumi, Ayachi, Sahbi
Published in Materials chemistry and physics (15.10.2024)
Published in Materials chemistry and physics (15.10.2024)
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Journal Article
Synthesis, structure, DNA/BSA binding, antibacterial and molecular docking studies of tetradentate ONNO schiff base metal complexes
Salomanravi, A., Muthuselvan, P., Paularokiadoss, Francisxavier, Christopher Jeyakumar, Thayalaraj
Published in Journal of molecular structure (05.09.2023)
Published in Journal of molecular structure (05.09.2023)
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Journal Article
Exploring enhanced CFC gas adsorption on Pt decorated graphene-modified sheets: A density functional theory investigation
Paularokiadoss, Francisxavier, Celaya, Christian A., Olvera-Mancilla, Jessica, Christopher Jeyakumar, Thayalaraj, Belhocine, Youghourta
Published in Diamond and related materials (01.08.2024)
Published in Diamond and related materials (01.08.2024)
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Journal Article
Group 13 monohalides [AX (A = B, Al, Ga and In; X = Halogens)] as alternative ligands for carbonyl in organometallics: Electronic structure and bonding analysis
Paularokiadoss, Francisxavier, Christopher Jeyakumar, Thayalaraj, Thomas, Renjith, Sekar, Alagan, Bhakiaraj, D.
Published in Computational and theoretical chemistry (01.03.2022)
Published in Computational and theoretical chemistry (01.03.2022)
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Journal Article
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study
Immanuel, Selvaraj, Nishalini, Selvaraj, Manivarman, S., Paularokiadoss, Francisxavier, Bhakiaraj, D., Christopher Jeyakumar, Thayalaraj
Published in Computational and theoretical chemistry (01.03.2024)
Published in Computational and theoretical chemistry (01.03.2024)
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Journal Article
Synthesis, spectral characterization, intramolecular interactions, electronic nonlinear optical response and molecular docking studies of ethyl-6-methyl-4-(3-(1-methyl-1H-pyrrole-2-carboxamido)phenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Adaikalaraj, Chinnappan, Manivarman, S., Dhandapani, A., Paularokiadoss, Francisxavier, Immanuel, Selvaraj, nickson, S. Albert
Published in Journal of molecular structure (15.04.2022)
Published in Journal of molecular structure (15.04.2022)
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Journal Article
Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one
Anbukarasi, K., Xavier, S., Jamalis, Joazaizulfazli, Sebastian, S., Paularokiadoss, Francisxavier, Periandy, S., Rajkumar, Richard
Published in Journal of molecular structure (05.02.2022)
Published in Journal of molecular structure (05.02.2022)
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Journal Article
A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)
Vetri, Palani, Paularokiadoss, Francisxavier, Celaya, Christian A., Mary Novena, L., Thomas, Jisha Mary, Christopher Jeyakumar, Thayalaraj
Published in Computational and theoretical chemistry (01.08.2023)
Published in Computational and theoretical chemistry (01.08.2023)
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Journal Article
Experimental and theoretical studies of novel Schiff base based on diammino benzophenone with formyl chromone – BPAMC
Innasiraj, Antonyraj, Anandhi, Balamurugan, Gnanadeepam, Yakkobu, Das, Niloy, Paularokiadoss, Francisxavier, Ilavarasi, Anbumani Velmurugan, Sheela, Clarence Dorothy, Ampasala, Dinakara Rao, Jeyakumar, Thayalaraj Christopher
Published in Journal of molecular structure (05.10.2022)
Published in Journal of molecular structure (05.10.2022)
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Journal Article
Exploring the Fe doped borazine system as a promising CFC adsorbent: A DFT study
Paularokiadoss, Francisxavier, Adaikalaraj, Chinnappan, Marianathan, Mariyan Sebastian, Anand, Gaspar, Periyasamy, Sundaram, Christopher Jeyakumar, Thayalaraj, Reina, Miguel, Celaya, Christian A.
Published in Computational and theoretical chemistry (01.11.2022)
Published in Computational and theoretical chemistry (01.11.2022)
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