Publications

1. "Heme-Mediated Charge Transport Modulation: Coupling Biological Recognition to Solid-State Protein Electronics", K. H. Naik, A. Sivankutty, B. J. Mathew, J. G. Reji, A. K. Rasheed, D. Kadamkot, R. Cholasseri, P. V. Muhasina, S. De and J. A. Fereiro, J. Am. Chem. Soc., 2026 DOI
2. “Deciphering the Transition from Tunneling to Band-Like Transport in Protein-Templated biohybrid Junctions”, A. K. Rasheed, R. Cholasseri, S. K. Mysin, J. G. Reji, K. H. Naik, F. Salah, K. R. Krishnadas, S. De and J. A. Fereiro, Angew. Chem. Int. Ed,2026: e25930 DOI
3. “Photoswitches for Ion Channel Regulation: Expanding the Scope of Phototherapy through Computational Chemistry” R. Cholasseri and S. De, Phys. Chem. Chem. Phys.,2026, 28, 5055–5071 DOI
4. “Dual-Responsive Luminescent Iridium (III) Complex-Based Sensors for Simultaneous and Selective Detection of Fluoride and Aluminium Ions”, S. Bera, A. Gautam, R. Narayanan, G. Pal, S. De and P. Prasad, Chemistry an Asian Journal, 2025, e00780 (1-14). DOI
5. “Ring Size Dependent Lactam-Lactim Tautomeric Equilibrium in Imidazolin-2-Chalcogenones and Pyrimidin-2-Chalcogenones: A Role of Aromaticity”, L. M. Jose and S. De, Journal of Computational Chemistry, 2025, 46, e70177. Invited Article for Special Issue to celebrate Prof.S.R. Gadre's 75^th birthdayDOI
6. “Bonding and reactivity study of chalcogen adducts of N-heterocyclic Silylene and Germylene: Fisher-carbene like bond polarity in heavier main group adducts” L. M. Jose and S. De, Polyhedron, 2025. Invited Article for Special Issue for Birth Centenary of John PopleDOI
7. “Bridging the Gap in the Structure–Function Paradigm of Enzymatic PET Degradation – Aromatic Residue Driven Balanced Interactions with Catalytic and Anchoring Subsite” A. James, A. Bhasi and S. De, ChemBioChem, 2024, 25, e202400555 1-13. DOI
8. “Deciphering the Shape Selective Conformational Equilibrium of E- and Z-Locked Azobenzene-Tetraethyl Ammonium Ion in Regulating Photo-switchable K+-ion Channel Blocking” R. Cholasseri and S. De, Phys. Chem. Chem. Phys., 2024, 26, 19161-19175. Invited article for Special Issue Emerging Investigator Series DOI
9. “Be2+ Causes Hypersensitivity but Mg2+ and Ca2+ Do Not─Favorable Metal Coordination Is the Key for Differential Allosteric Modulation and Binding Affinities” G. Sabu and S. De, J. Phys. Chem. B, 2023, 127, 48, 10326–10337. DOI
10. “Half-Sandwich, Bent-Sandwich and Triple-Decker Molybdenum Complexes of S2N2 – Fluxionality and Metal-Metal Bond” Mohammed Sadik N. K., L. M. Jose, S. De, ChemistrySelect, 2023, 8, e202302916. DOI
11. “Hydrogen Evolution Activity of Nitrogen-Rich g‑C3−xN4+x Synthesized by Solid−Gas Interface Method” R. Rajendramani, K. Madan, Mohammed Sadik N. K., S. Guru, S. De, Ranga Rao G., Langmuir, 2023, 39, 11992–12003 DOI
12. “Orbital Understanding of the Origin of Site-specific Band Gap Tuning in Electron Rich S-doped and Electron Precise C, S-dual Doped Graphitic Carbon Nitride” Mohammed Sadik NK, G. George, S. De, J. Phys. Chem. C, 2023, 127, 14741-14755. DOI
13. “Site-Selective Post-Modification of Short α/γ Hybrid Foldamers: A powerful Approach for Molecular Diversification to Biomedical Applications” S. K. H. Shah, U. Modi, K. Patel, A. James, N. Sreerag, S. De, R. V. P. Prabhakaran, Biomaterial Science, 2023, 11, 6210-6222. DOI
14. "Through Space Sigma Donation п Аcceptor Assisted Photocatalytic Degradation of Ciprofloxacin on TCPP Supported g-C3N4" M. Joseph, M. Sadik N. K., S. N. Remello, S. Haridas, S. De, ChemistrySelect, 2023, 8, e202203348. DOI
15. “Cation–π and Hydrophobic Interaction Controlled PET Recognition in Double Mutated Cutinase – Identification of a Novel Binding Subsite for Better Catalytic Activity” A. James, S. De, RSC Adv., 2022, 12, 20563–20577. Invited article for Special Issue Emerging Investigator Series DOI
16. “Electronic structure and bonding in N-hetero cyclic carbene stabilized naked group 16 atoms – In-plane hyperconjugation and bond polarity” L. M. Jose., S. De, Comput. Theor. Chem., 2022, 1210, 113661-9. DOI
17. “Effect of ancillary ligand on DNA and protein interaction of the two Zn (II) and Co (III) complexes: experimental and theoretical study” M. Das., P. Brandao., S. S. Mati, S. Roy, A. Anoop., A. James, S. De., U. K. Das., J. Mondal, B. C. Samanta, T. Maity, J. BioMol. Struc. Dyn., 2021, 1-16. DOI
18. “Nature of C–N Bond in N-Heterocyclic Carbene”, V. C. Rojisha, I. Purushothaman, S. De, P. Parameswaran, Chem. Phys. Lett., 2021, 765, 138321-1–138312-7. DOI
19. “Dual-Site Binding of Quaternary Ammonium Ions as Internal K+-Ion Channel Blockers: Nonclassical (C–H···O) H Bonding vs Dispersive (C–H···H–C) Interaction”, C. H. Rinsha, S. De, J. Phys. Chem. B, 2021, 125, 86-100. DOI
20. “S2N2 – A 6π‐Electron Ligand with Tunable σ‐ and π‐ Donor‐Acceptor Property”, Mohammed N. K. Sadik, S. De, ChemistrySelect, 2020, 5, 12176–12189. DOI
21. “Molecular Mechanism of Be2+-Ion Binding to HLA-DP2: Tetrahedral Coordination, Conformational The The Changes and Multi-ion Binding”, S. De, G. Sabu, M. Zacharias, Phys. Chem. Chem. Phys., 2020, 22, 799–810. DOI
22. “6π, 8π and 10π Six Membered Sulfur Nitrogen Compounds: A Comparative Study with Organic Analogues”, S. De, Mohammad N. K. Sadik, S. Liya, Chemistry Select, 2019, 4, 8807-8814. DOI
23. “A Dicobalt Coordination Complex with a Short Cobalt-Cobalt Distance”, J. Kumar, N. V. T. Sai Manoj Gorantla, S. Roy, A. N. Paesch, R. Herbst-Irmer, D. Stalke, C. Anusha, S. De, P. Parameswaran, H. W. Roesky, K. C. Mondal, Chemistry Select, 2018, 3, 8221-8228. DOI
24. “Roles of Different Amino-acid Residues Towards Binding and Selective Transport of K+ Through KcsA K+-ion Channel”, S. De, C. H. Rinsha, H. Thamleena A., A. Joseph, A Ben, V. U. Krishnapriya, Phys. Chem. Chem. Phys., 2018, 20, 17517-17529. DOI
25. “Differential reactivity of 3H-indole styrylcyanines: Intermolecular [4π + 2π] cycloaddition vs. proton-shift coupled six-electron electrocyclization” A. Thottiparambil, I. Purushothaman, S. De, P. Parameswaran, P. Shifana Beegum, P.K. Sudhadevi Antharjanam, L. Chakkumkumarath, Tetrahedron, 2018, 74, 2999-3006. DOI
26. "Effect of Transition Metal Fragments on the Reverse Fritsch-Buttenberg-Wiechell Type Ring Contraction Reaction of Metallabenzynes to Metal-Carbene Complexes" C. Anusha, S. De, P. Parameswaran, J. Phys. Chem. A, 2018, 122, 2160−2167. DOI
27. "Different Donor-Acceptor Interactions of Carbene Ligands in Heteroleptic Divalent Group-14 Compounds, LEL' (E = C-Sn; L = N-heterocyclic Carbene; L' = Cyclic Alkyl(Amino) Carbene)" I. Purushothaman, S. De, P. Parameswaran, Chem. Eur. J., 2018, 24, 3816–3824. DOI
28. “Ring contraction of metallabenzooxirene to metal carbonyl complexes – a comparative study with the Wolff rearrangement of oxirene and benzooxirene” C. Anusha, S. De, P. Parameswaran, Dalton Trans., 2017, 46, 13974-13982. DOI
29. “Catalyst free boron carbon bond cleavage and facile formation of five-membered PNBCC heterocycles” R. Dasgupta, A. Panda, S. Pal, P.-V. Muhasina, S. De, P. Parameswaran, S. Khan, Dalton Trans., 2017, 46, 15190-15194. DOI
30. “Trapping of a Silicon(I) Radical by Carbenes: Synthesis of a Cationic cAAC-Stabilized Silicon(I) Radical and NHC-Stabilized Parent Silyliumylidene Cation” Y. Li, Y.-C. Chan, B.-X. Leong, Y. Li, E. Richards, I. Purushothaman, S. De, P. Parameswaran, C.-W. So, Angew. Chem. Int. Ed., 2017, 56, 7573-7578. DOI
31. “One Pot Catalytic Synthesis of Geminal- Diazide and the Direct Conversion to New Materials” P. P. Samuel, S. Kundu, C. Mohapatra, A. George, S. De, P. Parameswaran, H. W. Roesky, Eur. J. Org. Chem., 2017, 16, 2327–2331. DOI
32. "Extended Sandwich Molecules Displaying Direct Metal-Metal Bonds" S. K. Barik, M. Ghosal-Chowdhury, S. De, P. Parameswaran, S. Ghosh, Eur. J. Inorg. Chem., 2016, 28, 4546–4550. DOI
33. "Synthesis of a Bent 2-Silaallene with a Perturbed Electronic Structure from a Cyclic Alkyl(amino) Carbene-Diiodosilylene" Y. Li, Y.-C. Chan, L. Yongxin, I. Purushothaman, S. De, P. Parameswaran, C.-W. So, Inorg. Chem., 2016, 55, 9091-9098. DOI
34. "Comparing Nucleophilicity of Heavier Heteroleptic Amidinato-Amido Tetrelylenes: An Experimental and Theoretical Study" N. Parvin, S. Pal, V. C. Rojisha, S. De, P. Parameswaran, S. Khan, Chemistry Select, 2016, 1, 1991-1995. DOI
35. "Homopolar Dihydrogen Bonding in Ligand Stabilized Diberyllium Hydride Complexes, Be2(CH3)2H2L2 (L = H‒, CO, N-heterocyclic Carbene and CN‒)" K. Nijesh, S. De, P. Parameswaran, Dalton Trans., 2016, 45, 7836-7846. DOI
36. "An Aluminum Dihydride Working as a Catalyst in Hydroboration and Dehydrocoupling" Z. Yang, M. Zhong, X. Ma, K. Nijesh, S. De, P. Parameswaran, H. W. Roesky, J. Am. Chem. Soc., 2016, 138, 2548–2551. DOI
37. "Stepwise Isolation of an Unprecedented Silylene Supported Dinuclear Gold(I) Cation with Aurophilic Interaction" S. Khan, S. Pal, N. Kathewad, I. Purushothaman, S. De, P. Parameswaran, Chem. Commun., 2016, 52, 3880-3882Journal Cover Page. DOI
38. “Multiple Cycloaddition Reactions of Ketones with a β-Diketiminate Al Compound” S. P. Sarish, P. P. Samuel, H. W. Roesky, C. Schulzke, K. Nijesh, S. De, P. Parameswaran, Chem. Eur. J., 2015, 21, 19041-19047. DOI
39. “An Aluminum Hydride Working like a Transition Metal Catalyst” Z. Yang, M. Zhong, X. Ma, S. De, C. Anusha, P. Parameswaran, H. W. Roesky, Angew. Chem. Int. Ed., 2015, 54, 10225-10229. DOI
40. "Fine-Tuning of the Substituents on the N-Geminal Phosphorus/Silicon-Based Lewis Pairs for the Synthesis of Z-type Silyliminophosphoranylalkenes" J. Li, Y. Li, I. Purushothaman, S. De, Y. Chen, B. Li, H. Zhu, P. Parameswaran, Q. Ye, W. Liu, Organometallics, 2015, 34, 4209-4217. DOI
41. “Cr(I)Cl as well as Cr+ are stabilised between two cyclic alkyl amino carbenes” P. P. Samuel, R. Neufeld, K. C. Mondal, H. W. Roesky, R. Herbst-Irmer, D. Stalke, S. Demeshko, F. Meyer, V. C. Rojisha, S. De, P. Parameswaran, A. C. Stückl, W. Kaim, J. H. Christian, J. K. Bindra, N. S. Dalal, Chem. Sci., 2015, 6, 3148-3153. DOI
42. “2-Adamantylidene and its Heavier Analogues: Hyperconjugation versus Lone Pair Stability and Electrophilicity versus Nucleophilicity” K. Nijesh, V. C. Rojisha, S. De, P. Parameswaran, Dalton Trans., 2015, 44, 4693-4706. DOI
43. "CO2 adducts of Lewis acid–base pairs (LBCO2LA; LB = PMe3, NHC and LA = AlH3, AlCl3, BH3) − analogous to carboxylic acids and their derivatives" I. Purushothaman, S. De, P. Parameswaran, RSC Advances, 2014, 4, 60421-60428. DOI
44. "Stabilization of a Two Coordinate Mononuclear Cobalt(0)" K. C. Mondal, S. Roy, S. De, P. Parameswaran, B. Dittrich, F. Ehret, W. Kaim, H. W. Roesky, Chem. Eur. J., 2014, 20, 11646-11649. DOI
45. “Intermolecular Interactions in Fluorinated Tetraarylporphyrins: An Experimental and Theoretical Study” R. Soman, S. Sujatha, S. De, V. C. Rojisha, P. Parameswaran, B. Varghese, C. Arunkumar, Eur. J. Inorg. Chem., 2014, 2653-2662. DOI
46. "A Catalyst with Two-Coordinate Nickel: Theoretical and Catalytic Studies" K. C. Mondal, P. P. Samuel, Y. Li, H. W. Roesky, S. Roy, L. Ackermann, N. S. Sidhu, G. M. Sheldrick, E. Carl, S. Demeshko, S. De, P. Parameswaran, L. Ungur, L. F. Chibotaru, D. M. Andrada, Eur. J. Inorg. Chem., 2014, 818-823. DOI
47. “Singlet 2-Adamantylidene – An Ambiphilic Foiled Carbene Stabilized by Hyperconjugation” V. C. Rojisha, K. Nijesh, S. De, P. Parameswaran, Chem. Commun., 2013, 49, 8465-8467. DOI
48. “Ring Contraction of Six-membered Metallabenzynes to Five-membered Metal-carbene Complexes: A Comparison with Organic Analogues”; C. Anusha, S. De, P. Parameswaran, Dalton Trans., 2013, 42, 14733-14741. DOI Hot Article
49. “Neutral Tricoordinated Beryllium(0) Compounds ‒ Isostructural to BH3 but Isoelectronic to NH3”; S. De, P. Parameswaran, Dalton Trans., 2013, 42, 4650-4656. DOI
50. “Linearly Polarized Emission from PTCDI-C8 One-dimensional Microstructures”; M. Y. Ameen, T. Abhijith, S. De, S. K. Ray, V. S. Reddy, Organic Electronics, 2013, 14, 554-559. DOI
51. “Electronic Structure of Six-membered N-heterocyclic Carbenes and its Heavier Analogues: Reactivity of the Lone Pair versus the Exocyclic Double Bond”; V. C. Rojisha, S. De, P. Parameswaran, Inorg. Chem., 2012, 51, 8265-8274. DOI
52. “Borylene-based Functionalization of Iron-alkynyl-σ-complexes and Stepwise Reversible Metal-boryl-to-borirene Transformation: Synthesis, Characterization and DFT Studies”; H. Braunschweig, Q. Ye, K. Radacki, P. Brenner, G. Frenking, S. De, Inorg. Chem., 2011, 50, 62-71. DOI
53. “Reactivity of Cationic Terminal Borylene Complexes: Novel Mechanisms for Insertion and Metathesis Chemistry Involving Strongly Lewis Acidic Ligand Systems”; S. De, G. A. Pierce, D. Vidovic, D. L. Kays, N. D. Coombs, E. D. Jemmis, S. Aldridge, Organometallics, 2009, 28, 2961-2975. DOI
54. “Half-Sandwich Group 8 Borylene Complexes: Synthetic and Structural Studies and Oxygen Atom Abstraction Chemistry”; G. A. Pierce, D. Vidovic, D. L. Kays, N. D. Coombs, A. L. Thompson, E. D. Jemmis, S. De, S. Aldridge, Organometallics, 2009, 28, 2947-2960. DOI
55. “Design, Synthesis, and DNA Binding Properties of Photoisomerizable Azobenzene−Distamycin Conjugates: An Experimental and Computational Study”; S. Ghosh, D. Usharani, A. Paul, S. De, E. D. Jemmis, S. Bhattacharya, Bioconjugate Chem., 2008, 19, 2332-2345. DOI
56. “Photophysical and Duplex-DNA-Binding Properties of Distamycin Dimers Based on 4,4'- and 2,2'-Dialkoxyazobenzenes as the Core”; S. Ghosh, D. Usharani, S. De, E. D. Jemmis, S. Bhattacharya, Chem. Asian J., 2008, 3, 1949-1961. Cover Picture DOI
57. “Differing Reactivities of Zirconium and Titanium Alkoxides with Phenyl Isocyanate: An Experimental and Computational Study”; A. Kumar, S. De, A. G. Samuelson, E. D. Jemmis, Organometallics, 2008, 27, 955-960. DOI
58. “A Theoretical Study on the Mechanism of Boron Metathesis”; S. De, P. Parameswaran, E. D. Jemmis, Inorg. Chem., 2007, 46, 6091-6098. DOI