Publications

 

  1. Investigation on the Separation of Zr Using Trialkyl Phosphate based Solvents: A Combined Experimental and Theoretical Studies with insights from EXAFS Analysis
    Balija Sreenivasulu, Diganta Raychaudhuri, Madhusmita Sahoo, Gopinadhanpillai Gopakumar, Suresh Ammath, Cherukuri Venkata Siva Brahmananda Rao, and Sivaraman Nagarajan
    Ind. Eng. Chem. Res. 2024, 63(23), 10101–10112.

  2. Intramolecular Charge Transfer and Stimuli-Responsive Emission in Cholesterol-Appended Phenothiazine–Cyanostyryl-Based Donor–Acceptor Systems
    Parappurath Athira, Ramya Nelliyulla Kappumchalil, Aditya Ramesh Sachin, Muhammed Yoosuf, Reji Thomas, and Gopinadhanpillai Gopakumar
    J. Phys. Chem. A. 2024, 128(20), 3935-3946.

  3. Ultrahigh Chemically Stable Silica-Embedded UiO-66-SO3H MOF for the Efficient Recovery of Pd(II) from an Acidic Medium: Experimental and DFT Study
    Venkata Sravani Vaddanam, Somnath Sengupta, Balija Sreenivasulu, Gopinadhanpillai Gopakumar, Subramanian Balakrishnan, Cherukuri Venkata Siva Brahmananda Rao, and Suresh Ammath
    Cryst. Growth Des. 2024, 24, 11, 4404–4415.

  4. Interactions of phosphate, phosphine oxide and phosphoramide ligands with Th(IV)
    Aditya Ramesh Sachin, Gopinadhanpillai Gopakumar, and Cherukuri Venkata Siva Brahmananda Rao
    Results Chem. 2024, 7, 101498(1-7).

  5. Understanding the Complexation Behavior of Carbamoylphosphine Oxide Ligands with Representative f-Block Elements
    Aditya Ramesh Sachin, Gopinadhanpillai Gopakumar, and Cherukuri Venkata Siva Brahmananda Rao
    J. Phys. Chem. A. 2024, 128(6), 1085–1097.

  6. Electronic Structure and Complexation Behavior of Methyl Substituted Phosphonate Ligands with Uranyl Nitrate
    Soumyajit Banerjee, Gopinadhanpillai Gopakumar, and Cherukuri Venkata Siva Brahmananda Rao
    Results Chem. 2024, 7, 101308(1-8).

  7. Exploring Phosphoryl Oxygen Basicity in U(VI) Complexation: A Comparative Study from Trialkyl Phosphate to Phosphine Oxide
    Aditya Ramesh Sachin, Gopinadhanpillai Gopakumar, Cherukuri Venkata Siva Brahmananda Rao, and Sivaraman Nagarajan
    J. Comput. Chem. 2024, 45(2), 70-82.

  8. Accurate Evaluation of Dispersion Energies at Coupled Cluster Level to Understand the Substituent Effects in Am(III) and Eu(III) Complexes
    Aditya Ramesh Sachin, Gopinadhanpillai Gopakumar, and Cherukuri Venkata Siva Brahmananda Rao
    J. Phys. Chem. A. 2023, 127(32), 6722-6731.

  9. Acid-Resistant Luminescent Si/UiO-66-Amidoxime (AO) Nanostructures for Rapid and Efficient Recovery of U(VI): Experimental and Theoretical Studies
    Venkata Sravani Vaddanam, Amesh Pamarthi, Somnath Sengupta, Madhusmita Sahoo, Santosh Kumar Gupta, Sreenivasulu Balija, Gopinadhanpillai Gopakumar, Cherukuri Venkata Siva Brahmananda Rao, Ammath Suresh, Shambhu Nath Jha, and Sivaraman Nagarajan
    ACS Appl. Nano Mater. 2023, 6(10), 8222-8237.

  10. Insights into the Coordination Behavior of Methyl-Substituted Phosphinic Acids with Actinides
    Puchakayala Rajani, Aditya Ramesh Sachin, Sivaraman Nagarajan, Cherukuri Venkata Siva Brahmananda Rao, and Gopinadhanpillai Gopakumar
    Inorg. Chem. 2022, 61(33), 13047–13057.

  11. Insight into the Complexation of Heptavalent Technetium with Tri-n-Butyl Phosphate: A Computational Study
    Somnath Sengupta, Gopinadhanpillai Gopakumar, and Cherukuri Venkata Siva Brahmananda Rao
    Chem. Phys. Lett. 2022, 801, 139705(1-8).

  12. Highly efficient functionalized MOF-LIC-1 for Extraction of U(VI) and Th(IV) from Aqueous Solution: Experimental and Theoretical Studies
    V. Venkata Sravani, Somnath Sengupta, Balija Sreenivasulu, Gopinadhanpillai Gopakumar, Sarita Tripathi, Manish Chandra, C. V. S. Brahmananda Rao, A. Suresh and Sivaraman Nagarajan
    Dalton Trans. 2022, 51, 3557-3571.

  13. Bright and Efficient Red Light-Emitting Electrochemical Cells with Nondoped Organic Small Molecules: A New Approach
    Jino C. John, Kanagaraj Shanmugasundaram, Gopinadhanpillai Gopakumar, and Youngson Choe
    ACS Photonics. 2022, 9(1), 203-210.

  14. Experimental and theoretical studies on solvent extraction of uranium(VI) with hexapropyl and hexabutyl phosphoramide extractants
    G. Jegan, B. Sreenivasulu, A. Suresh, C. V. S. Brahmananda Rao, N. Sivaraman and Gopinadhanpillai Gopakumar
    Solvent Extr. Ion Exch. 2022, 40:3, 312-332.

  15. Molecular and Spectroscopic Insights into a Metal Salt-Based Deep Eutectic Solvent: A Combined Quantum Theory of Atoms in Molecules, Noncovalent Interaction, and Density Functional Theory Study
    Dhirendra Kumar Mishra, Gopinadhanpillai Gopakumar, Gopal Pugazhenthi, Cherukuri Venkata Siva Brahmmananda Rao, Sivaraman Nagarajan, and Tamal Banerjee
    J. Phys. Chem. A. 2021, 125(44), 9680–9690.

  16. Understanding water mediated proton migration in conversion of π-bond in olefinic carbon atoms into C–N bond to form β-amino adducts
    Prakash B.Rathod, K.S. Ajish Kumar, Anjali A. Athawale, Gopinadhanpillai Gopakumar, C.V.S. Brahmmananda Rao, Ashok K.Pandey
    Tetrahedron. 2021, 100, 132482.

  17. Novel Thenil Based Ionic Small Molecules For Non-doped Light Emitting Electrochemical Cells For Ultra-pure Green Emission
    Jino C. John, Kanagaraj Shanmugasundaram, C. V. S. Brahmananda Rao, Gopinadhanpillai Gopakumar, and Youngson Choe
    J. Phys. Chem. C. 2021, 125(32), 17993–18001.

  18. Exploring Long-Chain Hexaalkyl Phosphoramides for Actinide Extraction: A Combined Experimental and Theoretical Investigation
    G. Jegan, Aditya Ramesh Sachin, B. Sreenivasulu, Gopinadhanpillai Gopakumar, A. Suresh, C. V. S. Brahmananda Rao, and N. Sivaraman
    Inorganica Chim. Acta. 2021, 525, 120496.

  19. Does the Basicity of Phosphoryl Oxygen Change with Alkyl Chain Length in Phosphate Ligands?
    Puchakayala Rajani, Gopinadhanpillai Gopakumar, Sivaraman Nagarajan, C. V. S. Brahmmananda Rao
    Chem. Phys. Lett. 2021, 775, 138641(1-8)

  20. Furil based ionic small molecules for green emitting non-doped LECs with improved color purity
    Jino C. John, Kanagaraj Shanmugasundaram, C. V. S. Brahmananda Rao, Gopinadhanpillai Gopakumar, and Youngson Choe
    New. J. Chem. 2021, 45, 12576-12584

  21. On the Nature of the Carbonyl versus Phosphoryl Binding in Uranyl Nitrate
    Diganta Raychaudhuri, G. Gopakumar, Sivaraman Nagarajan, and C. V. S. Brahmmananda Rao
    J. Phys. Chem. A. 2020, 124(38), 7805-7815

  22. Introduction of heterocyclic ring to phenanthroimidazole moiety for efficient blue emitting ionic small molecule LECs
    Jino C. John, Kanagaraj Shanmugasundaram, Puthenveedu Archana, C.V.S. Brahmmananda Rao, G. Gopakumar, and Youngson Choe
    Org. Electron. 2020, 87, 105939 (1- 7).

  23. Experimental and Theoretical Studies on Actinide Extraction: Dibutyl Phenyl Phosphonate vs TBP
    S. T. Disale, C. V. S. Brahmmananda Rao, G. Gopakumar, R. V. Jayaram
    J. Coord. Chem. 2019, 72, 1480-1496.

  24. Luminescent versus non-luminescent uranyl–picolinate complexes
    Satendra Kumar, S. Maji, Gopinadhanpillai Gopakumar, M. Joseph, K. Sundararajan, and K. Sankaran
    J. Radioanal. Nucl. Chem. 2018, 318(3), 2145-2156.

  25. Trihexyl phosphate to trihexyl phosphine oxide: Diverse effect on extraction behavior of actinides
    Suresh Annam, Gopinadhanpillai Gopakumar, C.V.S. Brahmmananda Rao, N. Sivaraman, Akella Sivaramakrishna and Kari Vijayakrishna
    J. Mol. Liq. 2018, 256, 416–423.

  26. Diphenylmorpholine CMPO: Synthesis, Coordination Behaviour and Extraction Studies of Actinides
    Dhrubajyoti Das, Akella Sivaramakrishna, Gopinadhanpillai Gopakumar, C.V.S. Brahmmananda Rao, N. Sivaraman, and Kari Vijayakrishna
    Polyhedron 2018, 141, 215-222.

  27. Extraction of Actinides by Tri-n-butyl Phosphate Derivatives: Effect of Substituents
    Suresh Annam, Gopinadhanpillai Gopakumar, C.V.S. Brahmmananda Rao, N. Sivaraman, Akella Sivaramakrishna, Kari Vijayakrishna
    Inorg Chim Acta 2018, 469, 123-132.

  28. Extraction and Coordination Behavior of Diphenyl Hydrogen Phosphine oxide towards Actinides
    Dhrubajyoti Das, Kari Vijayakrishna, Akella Sivaramakrishna, Gopinadhanpillai Gopakumar, C.V.S. Brahmmananda Rao, N. Sivaraman
    J. Coord. Chem. 2017, 70:19, 3338-3352.

  29. Experimental and theoretical studies on extraction of actinides and lanthanides by alicyclic H-phosphonates
    Suresh Annam, Gopinadhanpillai Gopakumar, C.V.S. Brahmmananda Rao, N. Sivaraman, Akella Sivaramakrishna, Kari Vijayakrishna
    Radiochimica Acta. 2017, 105(4), 329–339.

  30. Investigations on Synthesis, Coordination Behavior and Actinide Recovery of Unexplored Dicyclohexylphosphinic Acid
    E. Veerashekhar Goud, Dhrubajyoti Das, Akella Sivaramakrishna, Kari Vijayakrishna, V. Sabareesh, Gopinadhanpillai Gopakumar, C.V.S. Brahmmananda Rao, Mohsin Y. Lone, Prakash C. Jha
    Polyhedron 2016, 117, 741-748.

  31. Complexation Behaviour of Tri-n-butyl Phosphate Ligand with Pu(IV) and Zr(IV): A Computational Study
    Gopinadhanpillai Gopakumar, Balija Sreenivasulu, Ammath Suresh, Cherukuri Venkata Siva Brahmmananda Rao, Nagarajan Sivaraman, Mathew Joseph, and Anakuthil Anoop  
    J. Phys. Chem. A. 2016, 120(24), 4201-4210.

  32. Experimental and Theoretical Studies on Extraction behavior of Di-n-Alkyl Phosphine Oxides towards Actinides
    Dhrubajyoti Das, E. Veerashekhar Goud, Suresh Annam, S. Jayalakshmi, Gopinadhanpillai Gopakumar, C.V.S. Brahmmananda Rao, N. Sivaraman, Akella Sivaramakrishna, and Kari Vijayakrishna  
    RSC Adv.  2015, 5, 107421–107429.

  33. Jahn-Teller Distortion in Polyoligomeric Silsesquioxane (POSS) Cations
    Jules Tshishimbi Muya, Arnout Ceulemans, Gopinadhanpillai Gopakumar, and Carol A. Parish
    J. Phys. Chem. A  2015, 119 (18), 4237–4243.

  34. Bis- and Tris(pyrazolyl)borate/methane-Stabilized PIII-Centered Cations
    Lianghu Gu, Gopinadhanpillai Gopakumar, Pauline Gualco, Walter Thiel, and Manuel Alcarazo
    Chem.–Eur. J.  2014, 20, 8575–8578.

  35. Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely π-Acidic Catalysts
    Javier Carreras, Gopinadhanpillai Gopakumar, Liangu Gu, Ana Gimeno, Pawel Linowski, Jekaterina Petuškova, Walter Thiel, and Manuel Alcarazo
    J. Am. Chem. Soc.  2013, 135(50), 18815–18823.

  36. Palladium-Catalyzed Allylic Substitution at Four Membered Cyclic Systems: Formation of η1-allyl Complexes and Electrocyclic Ring Opening
    Davide Audisio, Gopinadhanpillai Gopakumar, Lan-Gui Xie, Luís G. Alves, Cornelia Wirtz, Ana M. Martins, Walter Thiel, Christophe Farès, and Nuno Maulide
    Angew. Chem. Int. Ed.  2013, 52, 6313–6316.

  37. The Cinchona Primary Amine-Catalyzed Asymmetric Epoxidation and Hydroperoxidation of α,β-Unsaturated Carbonyl Compounds with Hydrogen Peroxide
    Olga Lifchits, Manuel Mahlau, Corinna M. Reisinger, Anna Lee, Christophe Farès, Iakov Polyak, Gopinadhanpillai Gopakumar, Walter Thiel, and Benjamin List
    J. Am. Chem. Soc.  2013, 135(17), 6677–6693.

  38. Stabilization of a Two-Coordinate[GeCl]+ Cation by Simultaneous σ- and π-Donation from a Monodentate Carbodiphosphorane
    Shabana Khan, Gopinadhanpillai Gopakumar, Walter Thiel, and Manuel Alcarazo
    Angew. Chem. Int. Ed.  2013, 52, 5644–5647.

  39. Synthesis and Structure of Carbene-stabilized N-centered Cations [L2N]+, [L2NR]2+, [LNR3]2+ and [L3N]3+
    Ágnes Kozma, Gopinadhanpillai Gopakumar, Christophe Farès, Walter Thiel, and Manuel Alcarazo
    Chem.–Eur. J.  2013, 19, 3542–3546.

  40. Jahn-Teller Instability in Cationic Boron and Carbon Buckyballs B80+ and C60+: A Comparative Study
    Jules Tshishimbi Muya, Harry Ramanantoanina, Claude Daul, Minh Tho Nguyen, G. Gopakumar, and Arnout Ceulemans  
    Phys. Chem. Chem. Phys.  2013, 15, 2829-2835.

  41. One-Point Binding Ligands for Asymmetric Gold Catalysis: Phosphoramidites with a TADDOL-Related but Acyclic Backbone
    Henrik Teller, Matthieu Corbet, Luca Mantilli, Gopinadhanpillai Gopakumar, Richard Goddard, Walter Thiel, and Alois Fürstner
    J. Am. Chem. Soc.  2012, 134(37), 15331–15342.

  42. Hydroxylation Catalysis by Mononuclear and Dinuclear Iron Oxo Catalysts: a Methane Monooxygenase Model System versus the Fenton Reagent FeIVO(H2O)52+
    G. Gopakumar, Paola Belanzoni, and Evert Jan Baerends
    Inorg. Chem.  2012, 51(1), 63-75.

  43. Investigations of the Boron Buckyball B80: Bonding Analysis and Chemical Reactivity
    Jules Tshishimbi Muya, G. Gopakumar, Erwin Lijnen, Minh Tho Nguyen, and Arnout Ceulemans, in Vibronic Interactions and the Jahn-Teller Effect; M. Atanasov, C. Daul, P.L.W. Tregenna-Piggott (Eds.), Springer, 2012, 265-278.

  44. The leapfrog principle for boron fullerenes: a theoretical study of structure and stability of B112
    Jules Tshishimbi Muya, G. Gopakumar, Minh Tho Nguyen, and Arnout Ceulemans
    Phys. Chem. Chem. Phys.  2011, 13, 7524-7533.

  45. Origin of the Unusual Stability of B12 and B13+ Clusters
    Boggavarapu Kiran, G. Gopakumar, Minh Tho Nguyen, Anil K. Kandalam, and Puru Jena  
    Inorg. Chem.  2009, 48(21), 9965-9967.

  46. Experimental Detection and Theoretical Characterization of Germanium-Doped Lithium Clusters LinGe (n = 1−7)
    Vu Thi Ngan, Jorg De Haeck, Hai Thuy Le, G. Gopakumar, Peter Lievens, and Minh Tho Nguyen
    J. Phys. Chem. A   2009, 113(32), 9080–9091.

  47. Lithium Doped Germanium Nanowire? Experimental and Theoretical Indication
    G. Gopakumar, Xin Wang, Ling Lin, Jorg De Haeck, Peter Lievens, and Minh Tho Nguyen
    J. Phys. Chem. C   2009, 113(25), 10858–10867.

  48. Chemical Bonding in the Boron Buckyball
    Arnout Ceulemans, Jules Tshishimbi Muya, G. Gopakumar, and Minh Tho Nguyen
    Chem. Phys. Lett.   2008, 461, 226-228.

  49. Electronic Structure of Germanium Monohydrides GenH (n=1, 2, 3)
    G. Gopakumar, Vu Thi Ngan, Peter Lievens, and Minh Tho Nguyen
    J. Phys. Chem. A.  2008, 112(47), 12187–12195.

  50. The Boron Buckyball Has an Unexpected Th Symmetry
    G. Gopakumar, Minh Tho Nguyen, and Arnout Ceulemans
    Chem. Phys. Lett.  2008, 450, 175-177.

  51. The Triplet State of Indigo: Electronic Structure Calculations
    Vu Thi Ngan, G. Gopakumar, and Minh Tho Nguyen.
    Chem. Phys. Lett.  2007, 449, 11-17.

  52. Chromium-Doped Germanium Clusters CrGen(n= 15): Geometry, Electronic Structure, and Topology of Chemical Bonding
    Xin-Juan Hou, G. Gopakumar, Peter Lievens, and Minh Tho Nguyen.
    J. Phys. Chem. A.  2007, 111 (51), 13544-13553.

  53. Interaction of Triatomic Germanium with Lithium Atoms: Electronic Structure and Stability
    G. Gopakumar, Peter Lievens, and Minh Tho Nguyen.
    J. Phys. Chem. A.  2007, 111(20), 4353-4361.

  54. Molecular Mechanism of Hydrogen Release Reactions: Topological Analysis Using Electron Localization Function
    G. Gopakumar, Vinh Son Nguyen, and Minh Tho Nguyen.
    J. Mol. Struct. (THEOCHEM)  2007, 811, 77-89. (Invited paper in “The special issue of computational chemistry”)

  55. Molecular Mechanism for H2 Release from BH3NH3, Including the Catalytic Role of the Lewis Acid BH3
    Minh Tho Nguyen, Vinh Son Nguyen, Myrna H. Matus, G. Gopakumar, and David A. Dixon.
    J. Phys. Chem. A.   2007, 111 (4), 679-690.

  56. Interaction of Diatomic Germanium with Lithium Atoms: Electronic Structure and Stability
    G. Gopakumar, P. Lievens, and Minh Tho Nguyen.
    J. Chem. Phys.  2006, 124, 214312.

  57. Energetics and Chemical Bonding of The 1,3,5-Tridehydrobenzene Triradical And Its Protonated Form
    Hue Minh Thi Nguyen, Tibor Höltzl, G. Gopakumar, Tamás Veszprémi, Jozef Peeters, and Minh Tho Nguyen.
    Chem. Phys.   2005, 316, 125-140.

  58. The 5-Dehydro-m-xylylene Triradical and Its Nitrogen and Phosphorus Derivaties: Open-Shell Doublet versus Quartet Ground State
    Hue Minh Thi Nguyen, G. Gopakumar, Jozef Peeters, and Minh Tho Nguyen.
    J. Phys. Chem. A.  2004, 108, 8411-8418.

  59. Theoretical Studies in Organolithium Chemistry
    Eluvathingal D. Jemmis, and G. Gopakumar, in The Chemistry of Organolithium Compounds; Zvi Rappaport, I. Marek (Eds.), John Wiley & Sons, New York, 2004, 1-45.