Dr. Velmurugan Gunasekaran

• Post-Doctoral Research 2018 – 2025 Institute of Inorganic Chemistry, Heidelberg University, Heidelberg, Baden-Württemberg, Germany Supervisor: Prof. Peter Comba
• Post-Doctoral Research 2017 – 2018 Department of Chemistry, Southern Methodist University, Dallas, Texas 75205, USA Supervisors: Prof. Dieter Cremer & Prof. Elfi Kraka
• Post-Doctoral Research 2014 – 2016 Department of Chemistry, Indian Institute of Technology Bombay, Mumbai, Maharashtra, India Supervisor: Prof. Gopalan Rajaraman
• Ph.D. 2010 – 2014 School of Chemistry, Bharathidasan University, Tiruchirappalli, Tamil Nadu, India Supervisor: Prof. Ponnambalam Venuvanalingam
• M.Phil. 2009 – 2010 Presidency College (Autonomous), Chennai, Tamil Nadu, India Supervisor: Prof. S. Mahendran
• M.Sc. 2007 – 2009 Presidency College (Autonomous), Chennai, Tamil Nadu, India

• Assistant Professor 2025 – Present Department of Chemistry, National Institute of Technology Tiruchirappalli – 620 015, Tamil Nadu, India
• Post-Doctoral Researcher 2018 – 2025 Institute of Inorganic Chemistry, Heidelberg University, Heidelberg, Baden-Württemberg, Germany
• Post-Doctoral Researcher 2017 – 2018 Department of Chemistry, Southern Methodist University, Dallas, Texas 75205, USA
• Post-Doctoral Researcher 2014 – 2016 Department of Chemistry, Indian Institute of Technology Bombay, Mumbai, Maharashtra, India

• 72
  First evidence for ozonido-TMC complexes of iron and cobalt.

  Schaub, S.; Gerbig, D.; Wende, R.C.; Hausmann, H.; Becker, J.; Würtele, C.; Senft, L.; Kellner, I.; Velmurugan, G.; Kerscher, M.; Ivanović-Burmazović, I.; Comba, P.; Telser, J.; Schreiner, P.R.; Schindler, S.

  Angew. Chem. Int. Ed. 2026, e4716492. Very Important Paper
• 71
  Experimental evidence for a metal-related function of a cyanobactin.

  Baur, G.; Hill, T.A.; Wu, K.; Lim, L.; Paterson, B.M.; Velmurugan, G.; Degnan, B.M.; Fairlie, D.P.; Comba, P.

  Angew. Chem. Int. Ed. 2026, e8567749.
• 70
  The reactivity of bispidine ligand based iron(IV) and iron(V) oxido species for the demethylation of acetic acid.

  Velmurugan, G.; Comba, P.

  J. Comput. Chem. 2026, 47, e70369.
• 69
  Modulating outer-sphere electron transfer in cobalt(III) metallo-surfactants using ionic liquids and lipid vesicles.

  Nagaraj, K.; Velmurugan, G.; Paramasivam, S.; Hessini, K.; Shah, M.

  Int. J. Chem. Kinet. 2026, 58, 363–370.
• 68
  Bioinspired Cu(II) complexes with tunable axial donors: Unravelling structure-function correlations in phenoxazinone synthase mimics.

  Bhandary, D.; Sahoo, L.; Velmurugan, G.; Mukherjee, G.

  Dalton Trans. 2026, 55, 2297–2311.
• 67
  Unraveling the enhanced reactivity of abnormal N-heterocyclic carbene palladium complexes over their normal analogues: Insights from DFT studies.

  Velmurugan, G.; Narayanan, R.; Hada, M.; Venuvanalingam, P.

  Eur. J. Inorg. Chem. 2026, 29, e202500520.
• 66
  Structural and magnetic properties of lanthanide-tetraphenol-cyclen complexes: Slow magnetic relaxation of the Nd(III) complex.

  Massoud, S.S.; Louka, F.R.; Guizouarn, T.; Fischer, R.C.; Torvisco, A.; Mautner, F.A.; Smith, A.M.; Salem, N.M.H.; Velmurugan, G.; Comba, P.; Pointillart, F.

  New J. Chem. 2026, 50, 307–316.
• 65
  Facile biofabrication and characterization of silver, iron, and bimetallic nanoparticles using Belou marmelos (L.) A. Lyons leaf extract: Multifunctional applications in pharmacology and environmental remediation.

  Poongodi, R.; Vijayalakshmi, K.; Manjula, R.; Alswieleh, A.; Veeravelan, K.; Porkalai, V.; Velmurugan, G.; Nagaraj, K.

  Surf. Interfaces 2025, 78, 108147.
• 64
  Computational and experimental insights into a ferric cumylperoxido species stabilized in a bispidine scaffold.

  Velmurugan, G.; Mukherjee, G.; Bagha, U.K.; Sastri, C.V.; Comba, P.

  Z. Anorg. Allg. Chem. (ZAAC) 2025, 651, e202500189. Invited
• 63
  Targeted synthesis of a positional isomer of aromatic N-methyl N-confused corrole and its organo-copper(III) complex.

  Panua, A.; Velmurugan, G.; Comba, P.; Rath, H.

  Chem. Commun. 2025, 61, 17436–17439.
• 62
  Core modified N-confused pentaphyrin variants with adaptive (anti)aromaticity.

  Jana, M.; Velmurugan, G.; Sahoo, S.; Comba, P.; Rath, H.

  Org. Chem. Front. 2025, 12, 6885–6893.
• 61
  Promiscuity in molecular mimics of the cysteine dioxygenase: effects of selenium in the substrate and cobalt as the central metal ion.

  Weißer, K.; Weber, E.T.; Velmurugan, G.; Cula, B.; Krause, K.B.; Wolff, S.; Mubarak, M.Q.; Comba, P.; de Visser, S.P.; Limberg, C.

  Angew. Chem. Int. Ed. 2025, 137, e202507578. Hot Paper
• 60
  Theoretical insights into the oxidation of substrates by high-spin iron(III)-acylperoxido complexes.

  Velmurugan, G.; Comba, P.

  Eur. J. Inorg. Chem. 2025, 28, e20240083. Invited
• 59
  Copper(III) organometallic complexes of non-(anti)aromatic and aromatic doubly N-confused porphyrinoids: Syntheses and characterization.

  Panua, A.; Velmurugan, G.; Comba, P.; Rath, H.

  Dalton Trans. 2025, 54, 4267–4275. Invited
• 58
  SMM behavior in distorted trigonal bipyramid and tetrahedral cobalt(II) complexes based on tripodal tetradentate phenolic amines.

  Massoud, S.S.; Mautner, F.A.; Sakiyama, H.; Louka, F.R.; Salem, N.H.M.; Fischer, R.C.; Torvisco, A.; Guizouarn, T.; Velmurugan, G.; Comba, P.; Pointillart, F.

  Eur. J. Inorg. Chem. 2025, 28, e202400777. Hot Paper
• 57
  Pharmaceutical evaluation of cis-[Co(trien)(4-CNP)(C₁₂H₂₅NH₂)]³⁺: A metallosurfactant with DNA/tRNA affinity and broad-spectrum bioactivity.

  Nagaraj, K.; Gurupriya, R.; Shah, M.; Hessini, K.; Velmurugan, G.; Raja, K.; Badgujar, N.P.

  J. Mol. Liq. 2025, 435, 128173.
• 56
  Synthesis, characterization and apoptosis induction by cyanobacteria-derived neurotoxins: evaluating L-BMAA, 2,4-DAB, and AEG as potential anticancer agents against brain and breast cancer cells.

  Uthra, C.; Nagaraj, K.; Muralitharan, G.; Al-Ansari, M.M.; Velmurugan, G.

  Chem. Pap. 2025, 79, 8971–8986.
• 55
  Structural variability and antimicrobial efficacy of barium oxide-doped copper oxide (BaO@CuO) nanocomposites via co-precipitation.

  Nagaraj, K.; Raja, K.; Al-Otibi, F.O.; Kasilingam, T.; Poovan, V.; Kumaravel, T.; Velmurugan, G.; Shah, F.

  Chem. Afr. 2025, 8, 2035–2044.
• 54
  Ultra-fast liquid chromatography detection of β-N-methylamine-L-alanine and its isomers in cycad seeds and cyanobacterial symbionts for neurotoxic risk assessment.

  Uthra, C.; Shunmugam, S.; Nagaraj, K.; Muralitharan, G.; Albeshr, M.F.; Velmurugan, G.

  Food Chem. Toxicol. 2025, 202, 115503.
• 53
  Computational and experimental investigation of biogenic zinc oxide nanoparticles synthesized from Clausena dentata leaf extract for α-amylase inhibition and K562 leukemia cell therapy.

  Vijayalakshmi, K.; Vidhyulatha, N.; Aldawood, S.; Manjulabai, A.; Aboorva, M.; Manjula, R.; Velmurugan, G.; Nagaraj, K.

  Food Biosci. 2025, 68, 106371.
• 52
  A comparative study of methanol and aqueous extracts of Cucumis trigonus: phytochemical composition, antioxidant, antimicrobial, and cytotoxic activities.

  Nagaraj, K.; Uthra, C.; Albeshr, M.F.; Raja, K.; Velmurugan, G.

  Chem. Pap. 2025, 79, 2287–2298.
• 51
  Synthesis, crystal structure, and computational investigation of zinc–cytosine coordination complex: insights from molecular docking, ADME prediction, HOMO-LUMO, and MEP analysis.

  Nagaraj, K.; Karthikeyan, A.; Velmurugan, G.; Muthukkumar, M.; Devanesan, S.; Edozie, O.I.; Kamalesu, S.; Subramanian, R.; Raja, K.; Rameshkumar, S.

  Appl. Organomet. Chem. 2025, 39, e70215.
• 50
  Green synthesis and characterization of ZnO/α-Fe₂O₃ nanocomposites using Hydrocotyle umbellata leaf extract and evaluation of their antimicrobial properties.

  Kaliyaperumal, R.; Nagaraj, K.; Sakthikumar, K.; Albeshr, M.F.; Velmurugan, G.

  Appl. Organomet. Chem. 2025, 39, e70121.
• 49
  Green synthesis of eosin-Y coated silver nanoparticles for sensitive and selective fluorometric detection of L-Dopa.

  Nagaraj, K.; Thangamuniyandi, P.; Velmurugan, G.; Alotaibi, K.M.; Raja, K.; Sharma, B.K.

  J. Fluoresc. 2025, 35, 7893–7904.
• 48
  Syntheses of variants of π(σ) aromatic modified N-methyl N-confused porphyrinoids with adaptive properties.

  Panua, A.; Velmurugan, G.; Comba, P.; Rath, H.

  Chem. Asian J. 2024, e202401196. Invited
• 47
  Metallo-surfactant complex-assisted biomimetic synthesis of silver nanoparticles: Exploring relativistic effects in catalytic and sensing applications.

  Nagaraj, K.⁺; Velmurugan, G.⁺; Thangamuniyandi, P.; Govindasamy, C.; Kamalesu, S.; Vasavaa, M.; Prajapathi, P.; Kaliyaperumal, R.; Vaishnavi, E.

  ChemistrySelect 2024, 9, e202403711.
• 46
  X-ray characterization of core-modified N-confused fused porphyrinogen and genesis of π(σ) (anti)aromatic N-confused fused porphyrinoids.

  Jana, M.; Velmurugan, G.; Comba, P.; Rath, H.

  Org. Chem. Front. 2024, 11, 5077–5085.
• 45
  Green synthesis of silver nanoparticles: Understanding biological activities – anticancer, antimicrobial, and plasmid DNA cleavage through reactive oxygen species release.

  Shabulal, N.S.; Perumal, T.; Albeshr, M.F.; Nagaraj, K.; Velmurugan, G.; Maity, P.; Mathivanan, I.; Abhijith, S.M.; Lad, N.H.

  New J. Chem. 2024, 48, 13764–13775.
• 44
  Green synthesis of starch-capped CdS nanoparticles doped with Copper(II) and Manganese(II): Structural, optical, and photocatalytic properties.

  Thangamuniyandi, P.; Nagaraj, K.; Velmurugan, G.; Kamalesu, S.; Alshalwi, M.; Alotaibi, K.M.; Maity, P.; Abhijith, S.M.; Shah, F.; Kaliyaperumal, R.; Rajararaman, D.

  Eur. J. Inorg. Chem. 2024, e202400291.
• 43
  A dicopper(II)-based carbonic anhydrase model – quantum-chemical evaluation of the mechanistic pathway.

  Velmurugan, G.; Baur, P.; Comba, P.

  Angew. Chem. Int. Ed. 2024, e202319530. Hot Paper
• 42
  Mechanistic insights into amphoteric reactivity of an iron-bispidine complex.

  Mukherjee, G.; Velmurugan, G.; Kerscher, M.; Satpathy, J.K.; Sastri, C.V.; Comba, P.

  Chem. Eur. J. 2024, e202303127.
• 41
  Natural abiotic iron-oxido-mediated formation of C₁ and C₂ compounds from environmentally important methyl-substituted substrates.

  Hädeler, J.⁺; Velmurugan, G.⁺; Lauer, R.; Radhamani, R.; Keppler, F.; Comba, P.

  J. Am. Chem. Soc. 2023, 145, 24590–24602.
• 40
  Bispidine chelators for radiopharmaceutical applications with lanthanide, actinide, and main group metal ions.

  Kopp, I.; Cieslik, P.; Anger, K.; Josephy, T.; Neupert, L.; Velmurugan, G.; Gast, M.; Wadepohl, H.; Brühlmann, S.A.; Walther, M.; Kopka, K.; Bachmann, M.; Stephan, H.; Kubeil, M.; Comba, P.

  Inorg. Chem. 2023, 62, 20754–20768.
• 39
  meso–meso 1,3-Bis(E-vinyl)azulene bridged tetrathiaoctaphyrins: Synthesis and spectroscopic and theoretical characterization.

  Sahoo, S.; Velmurugan, G.; Comba, P.; Rath, H.

  Org. Chem. Front. 2023, 10, 5601–5609.
• 38
  What controls the magnetic anisotropy in heptacoordinate high-spin cobalt(II) complexes? A theoretical perspective.

  Comba, P.; Rajaraman, G.; Sarkar, A.; Velmurugan, G.

  Dalton Trans. 2022, 51, 5175–5183.
• 37
  Delineating the effect of substituent and π-bridge flip on the photophysical properties of pyrene derivatives: Answers from DFT/TD-DFT calculations.

  Panneerselvam, M.; Kathiravan, A.; Johnee Britto, N.; Murali Krishnan, S.; Velmurugan, G.; Jaccob, M.

  J. Mater. Sci. 2022, 57, 10724–10735.
• 36
  Efficient synthesis for a wide variety of patellamide derivatives and phosphatase activity of copper-patellamide complexes.

  Baur, P.; Comba, P.; Velmurugan, G.

  Chem. Eur. J. 2022, e202200249.
• 35
  A bowl-shaped phenoxido-bridged binuclear zinc complex: Experimental and theoretical studies.

  Azam, M.; Velmurugan, G.; Trzesowska-Kruszynska, A.; Al-Resayes, S.I.; Kruszynski, R.; Venuvanalingam, P.

  Inorg. Chim. Acta 2022, 534, 120807.
• 34
  Exceptional Manganese(II) stability and Manganese(II)/Zinc(II) selectivity with rigid polydentate ligands.

  Cieslik, P.; Comba, P.; Dittmar, B.; Ndiaye, D.; Tóth, É.; Velmurugan, G.; Wadepohl, H.

  Angew. Chem. Int. Ed. 2022, 134, e2021155.
• 33
  Non-heme-iron-mediated selective halogenation of unactivated carbon−hydrogen bonds.

  Bleher, K.; Comba, P.; Faltermeier, D.; Gupta, A.; Kerscher, M.; Krieg, S.; Martin, B.; Velmurugan, G.; Yang, S.

  Chem. Eur. J. 2022, 28, e2021034.
• 32
  NIR absorbing aromatic (antiaromatic) vinylogous carbasapphyrins (3.3.1.0.1) with built-in fused dipolar aromatic hydrocarbon: synthesis and characterization.

  Sahoo, S.; Velmurugan, G.; Chakraborty, B.; Comba, P.; Rath, H.

  Org. Chem. Front. 2021, 8, 6909–6915.
• 31
  Molecular magnetic properties of a Dysprosium(III) complex coordinated to a nonadentate bispidine ligand.

  Cieslik, P.; Comba, P.; Hergett, W.; Klingeler, R.; Plny, G.F.P.; Spillecke, L.; Velmurugan, G.

  Z. Anorg. Allg. Chem. (ZAAC) 2021, 647, 843–849. Invited
• 30
  Magnetic properties of a family of [Mn³⁺₄Ln³⁺₄] wheel complexes: An experimental and theoretical study.

  Craig, G.; Velmurugan, G.; Wilson, C.; Valiente, R.; Rajaraman, G.; Murrie, M.

  Inorg. Chem. 2019, 58, 13815–13825.
• 29
  Characterization and reactivity of a tetrahedral copper(II) alkylperoxido complex.

  Shimizu, I.; Morimoto, Y.; Velmurugan, G.; Gupta, T.; Paria, S.; Ohta, T.; Sugimoto, H.; Ogura, T.; Itoh, S.; Comba, P.

  Chem. Eur. J. 2019, 25, 11157–11165.
• 28
  How important is the coordinating atom in controlling magnetic anisotropy in Uranium(III) single-ion magnets? A theoretical perspective.

  Dey, S.; Velmurugan, G.; Rajaraman, G.

  Dalton Trans. 2019, 48, 8976–8988.
• 27
  Impact of tunable 2-(1H-indol-3-yl)acetonitrile based fluorophores towards optical, thermal and electroluminescence properties.

  Muruganantham, S.; Velmurugan, G.; Jesuraj, J.; Hafeez, H.; Ryu, S.Y.; Venuvanalingam, P.; Renganathan, R.

  RSC Adv. 2019, 9, 14544–14557.
• 26
  Water-soluble Cobalt(II) & Cobalt(III) complexes supported by new triazine Schiff base ligands: Synthesis, structure and biological evaluation.

  Parveen, S.; Velmurugan, G.; Venuvanalingam, P.; Sinn, E.; Govindarajan, S.

  J. Photochem. Photobiol. B 2018, 189, 152–164.
• 25
  Deciphering the origin of invariance in magnetic anisotropy in {Fe⁰ˢS₄} complexes: A theoretical perspective.

  Sarkar, A.; Velmurugan, G.; Rajeshkumar, T.; Rajaraman, G.

  Dalton Trans. 2018, 47, 9980–9984.
• 24
  Optical, Fluorescence with quantum analysis of hydrazine (1,3-dinitro phenyl) by DFT and Ab initio approach.

  Cecily Mary Glory, D.; Sambathkumar, K.; Madivanane, R.; Velmurugan, G.; Gayathri, R.; Nithiyanantham, S.; Venkatachalapathy, M.; Rajkamal, N.

  J. Mol. Struct. 2018, 1163, 480–495.
• 23
  Magneto-structural properties and theoretical studies of a family of simple heterodinuclear phenoxide/alkoxide bridged Mn³⁺Ln³⁺ complexes: On the nature of the magnetic exchange and magnetic anisotropy.

  Hänninen, M.; Mota, A.; Sillanpää, R.; Dey, S.; Velmurugan, G.; Rajaraman, G.; Colacio, E.

  Inorg. Chem. 2018, 57, 3683–3698.
• 22
  Magneto-structural correlations in a family of di-alkoxo bridged chromium dimers.

  Fraser, H.W.L.; Nichol, G.S.; Velmurugan, G.; Rajaraman, G.; Brechin, E.K.

  Dalton Trans. 2017, 46, 7159–7168.
• 21
  Design and in vitro biological evaluation of substituted chalcones synthesized from nitrogen mustards as potent microtubule targeted anticancer agents.

  Sabina, X.J.; Karthikeyan, J.; Velmurugan, G.; Tamizh, M.M.; Shetty, A.N.

  New J. Chem. 2017, 41, 4096–4109.
• 20
  Key role of higher order symmetry and electrostatic ligand field design in the magnetic relaxation of low-coordinate Er(III) complexes.

  Singh, S.K.; Pandey, B.; Velmurugan, G.; Rajaraman, G.

  Dalton Trans. 2017, 46, 11913–11924.
• 19
  Green light-emitting 2-(1H-indol-3-yl)acetonitrile-based D-A fluorophores – a combined theoretical and experimental study.

  Muruganantham, S.; Nagarajan, N.; Velmurugan, G.; Prakash, A.; Shakti, N.; Katiyar, M.; Venuvanalingam, P.; Renganathan, R.

  Mater. Chem. Front. 2017, 1, 1373–1383.
• 18
  Influence of tuned linker functionality on modulation of magnetic properties and relaxation dynamics in a family of six isostructural Lnâ‚‚ (Ln=Dy, Gd) complexes.

  Mukherjee, S.; Velmurugan, G.; Lu, J.; Singh, S.; Rajaraman, G.; Tang, J.; Ghosh, S.K.

  Inorg. Chem. 2016, 55, 11283–11298.
• 17
  Structural elucidation and physicochemical properties of mononuclear Uranyl(VI) complexes incorporating dianionic units.

  Azam, M.; Velmurugan, G.; Wabaidur, S.M.; Kruszynska, A.T.; Kruszynski, R.; Al-Resayes, S.I.; Venuvanalingam, P.

  Sci. Rep. 2016, 6, 32898.
• 16
  Noncovalent interactions between the second coordination sphere and the active site of [NiFeSe] Hydrogenase.

  Angeline Vedha, S.; Velmurugan, G.; Venuvanalingam, P.

  RSC Adv. 2016, 6, 81636–81646.
• 15
  Role of Lanthanide-ligand bonding in the magnetization relaxation of mononuclear single-ion magnets: A case study on pyrazole and carbene ligated Ln³⁺ (Ln=Tb, Dy, Ho, Er) complexes.

  Gupta, T.; Velmurugan, G.; Rajeshkumar, T.; Rajaraman, G.

  J. Chem. Sci. 2016, 128, 1615–1630. Invited
• 14
  Enhancement of Tb³⁺-Cu²⁺ single-molecule magnet performance through structural modification.

  Heras Ojea, M.J.; Milway, V.A.; Velmurugan, G.; Thomas, L.H.; Coles, S.J.; Wilson, C.; Wernsdorfer, W.; Rajaraman, G.; Murrie, M.

  Chem. Eur. J. 2016, 22, 12839–12848. Very Important Paper
• 13
  Rational design of cyclopenta[b]naphthalenes for better optoelectronic applications and their photophysical properties using DFT/TD-DFT methods.

  Jagadeesan, R.⁺; Velmurugan, G.⁺; Venuvanalingam, P.

  RSC Adv. 2015, 6, 44569–44577.
• 12
  The nature of Pd–carbene and Pd–halogen bonds in (bisNHC)PdX₂ type catalysts: Insights from density functional theory.

  Jagadeesan, R.; Velmurugan, G.; Venuvanalingam, P.

  RSC Adv. 2015, 15, 80661–80667.
• 11
  Insights from the computational studies on the oxidized as-isolated state of [NiFeSe] hydrogenase from D. vulgaris Hildenborough.

  Angeline Vedha, S.; Velmurugan, G.; Jagadeesan, R.; Venuvanalingam, P.

  Phys. Chem. Chem. Phys. 2015, 17, 20677–20686.
• 10
  Elucidating the structures and cooperative binding mechanism of cesium salts to the multitopic ion-pair receptor through density functional theory calculations.

  Sadhu, B.; Sundararajan, M.; Velmurugan, G.; Venuvanalingam, P.

  Dalton Trans. 2015, 44, 15450–15462.
• 9
  Luminescent Re(I) terpyridine complexes for OLEDs: What does DFT/TD-DFT probe reveal?

  Velmurugan, G.; Venuvanalingam, P.

  Dalton Trans. 2015, 44, 8529–8542.
• 8
  Novel Uranyl(VI) complex incorporating propylene-bridged salen-type Nâ‚‚Oâ‚‚-ligands: A structural and computational approach.

  Azam, M.; Al-Resayes, S.I.; Velmurugan, G.; Venuvanalingam, P.; Wagler, J.; Kroke, E.

  Dalton Trans. 2015, 44, 568–577.
• 7
  Influence of self-assembly on intercalative DNA binding interaction of double-chain surfactant Co(III) complexes containing imidazo[4,5-f][1,10]phenanthroline and dipyrido[3,2-d:2′-3′-f]quinoxaline ligands: experimental and theoretical study.

  Nagaraj, K.; Velmurugan, G.; Venuvanalingam, P.; Arunachalam, S.

  Dalton Trans. 2014, 43, 18074–18086.
• 6
  Tunable single and dual emission behavior of imidazole fluorophores based on D-Ï€-A architecture.

  Nagarajan, N.; Velmurugan, G.; Venuvanalingam, P.; Renganathan, R.

  J. Photochem. Photobiol. A 2014, 284, 36–48.
• 5
  Synthesis, characterization and electroluminescence behaviour of π-conjugated imidazole–isoquinoline derivatives.

  Nagarajan, N.; Prakash, A.; Velmurugan, G.; Shakti, N.; Katiyar, M.; Venuvanalingam, P.; Renganathan, R.

  Dyes Pigm. 2014, 102, 180–188.
• 4
  A combined experimental and theoretical investigation of imidazole–carbazole fluorophores.

  Nagarajan, N.; Velmurugan, G.; Prabhu, G.; Venuvanalingam, P.; Renganathan, R.

  J. Lumin. 2014, 147, 111–120.
• 3
  Highly emissive luminogens based on imidazo[1,2-a]pyridine for electroluminescent applications.

  Nagarajan, N.; Velmurugan, G.; Prakash, A.; Shakti, N.; Katiyar, M.; Venuvanalingam, P.; Renganathan, R.

  Chem. Asian J. 2014, 9, 294–304.
• 2
  Computational evaluation of optoelectronic and photophysical properties of unsymmetrical distyrylbiphenyls.

  Velmurugan, G.; Angeline Vedha, S.; Venuvanalingam, P.

  RSC Adv. 2014, 4, 53060–53071.
• 1
  Are Re(I) phenanthroline complexes suitable candidates for OLEDs? Answers from DFT and TD-DFT investigations.

  Velmurugan, G.; Ramamoorthi, B.K.; Venuvanalingam, P.

  Phys. Chem. Chem. Phys. 2014, 16, 21157–21171.

• 2025 Ramanujan Fellowship from Anusandhan National Research Foundation (ANRF), India
• 2019 ICBIC Travel Award to attend "19^th International Conference on Biological Inorganic Chemistry", University of Zurich, Interlaken, Switzerland
• 2018 Post-Doctoral Fellowship from Institute of Inorganic Chemistry, Heidelberg University, Heidelberg, Baden-Württemberg, Germany
• 2018 EuroBIC: SBIC Travel Award to attend "14^th European Biological Inorganic Chemistry Conference", University of Birmingham, Birmingham, United Kingdom
• 2017 Post-Doctoral Fellowship from Southern Methodist University, Dallas, Texas, USA
• 2015 Institute Post-Doctoral Fellowship from Indian Institute of Technology Bombay, Mumbai, Maharashtra, India
• 2015 Young Scientist Scheme Research Grant from Science and Engineering Research Board (SERB), India

My research focuses on the development and application of advanced quantum chemical and computational methods to understand, predict, and design complex inorganic and bioinorganic systems with relevance to catalysis, magnetism, and energy applications. Key areas of interest include:

• Spin-State Dependent Reactivity in Transition Metal Systems Modelling and understanding spin state effects in catalytic reactivity of heme and non-heme iron systems, with extensions to related transition metal complexes.
• Computational Spectroscopy of Inorganic Complexes Prediction and interpretation of spectroscopic properties including EPR, UV–Vis absorption, IR, Raman, NMR, and Mössbauer spectra for detailed electronic structure analysis.
• Molecular Magnetism and Spin Hamiltonian Analysis Computational design and investigation of molecular nanomagnets and magnetic materials, including accurate determination of isotropic and anisotropic spin Hamiltonian parameters using DFT and multireference ab initio methods such as CASSCF.
• Bioinorganic and Enzyme Modelling Quantum chemical and QM/MM studies of metalloenzymes such as [NiFe] and [NiFeSe] hydrogenases, focusing on protein–ligand interactions and catalytic mechanisms.
• Catalysis and Energy Conversion Computational studies on homogeneous and heterogeneous catalysis, including COâ‚‚ reduction and transformation into value-added fuels such as methanol, and modelling bio-inspired catalytic systems.
• Noncovalent Interactions and Chemical Bonding Analysis Investigation of noncovalent interactions across diverse chemical systems using QTAIM and related topological approaches to understand structure–property relationships.
• Optoelectronic and Excited-State Properties Design and analysis of organic and inorganic systems for optoelectronic applications, including excited-state processes, charge transfer, and molecular design for functional materials.
• Aromaticity and Functional Molecular Systems Computational studies on carbaporphyrinoids and related systems with tunable Ï€ and σ aromaticity, including applications as anion sensors.
• Host–Guest Chemistry and Supramolecular Interactions Theoretical investigations of host–guest systems to understand binding mechanisms and molecular recognition.
• Artificial Intelligence in Chemical Modelling Integration of machine learning approaches with quantum chemistry to predict catalytic reactivity, spin-state energetics, and properties of molecular magnetic systems.