Publications

Theoretical Elucidation of Photoelectron Spectrum of Diphosphatriazolate Anion, P2N3-. Shyam Sharan Tripathi, Korutla Srikanth, Rishabh Kumar Pandey and T. Rajagopala Rao, J. Phys. Chem. A., 2025, 129, 7617.

Vibronic Interactions in the Photoelectron Spectra of CAl3Ge-: A Theoretical Study. Rishabh Kumar Pandey, Arun Kumar Kanakati, Shyam Sharan Tripathi and T. Rajagopala Rao, J. Phys. Chem. A., 2025, 129, 14.

Green synthesis of an ionic porous organic polymer for efficient capture of environmentally toxic MnO4- and I3- from water. Atikur Hassan, Rishabh Kumar Pandey, Arnab Chakraborty, Sk Abdul Wahed, T. Rajagopala Rao and Neeladri Das, Soft Matter, 2024, 20, 7832.

Quantum dynamical study on 15N + 14N14N isotope exchange reactions at high energies. Anuj Tak, Korutla Srikanth, Rishabh Kumar Pandey, Gregoire Guillon, Pascal Honvault and T. Rajagopala Rao, Chemical Physics Letters, 2024, 850, 141451. 

Theoretical study of S + SH Reaction on its Ground State HS2 (X2A′′) Potential Energy Surface. Anuj Tak, Korutla Srikanth, Abhishek Kumar, Debasis Koner, Tomas Gonzalez-Lezana, Antonio J. C. Varandas and T. Rajagopala Rao, Molecular Physics, 2024. 

Mechanistic insights on the incorporation of higher alpha-olefins into acrylate copolymers via photoATRP. Bhawna Sharma, Akash Verma, Anuj Tak, Swati Saini, Kapil Bhati, T. Rajagopala Rao and Umesh Kumar, Polym. Chem., 2024,15, 24, 438-453.

Resolving the Experimental  Photoelectron Spectra of CAl3Si-. Rishabh Kumar Pandey, Korutla Srikanth, Shyam Sharan Tripathi and T. Rajagopala Rao, J. Phys. Chem. A., 2024, 128, 2, 355-369.

Cyclopalladated complexes with pincer-like ONC-donor N-(4-R-benzoyl)-N′-(9-phenanthrylidene)hydrazines: Regioselective peri‑palladation of the 9-phenanthryl group. Seema Nagarajan, A. R. Balavardhana Rao, Korutla Srikanth, T. Rajagopala Rao and Samudranil Pal, Journal of Organnometallic Chemistry. 2023, 1001, 12881.

High-Energy Quantum Dynamics of the 15N + o-14N14N Rovibrational Activation and Isotope Exchange Processes. Gregoire Guillon, Maxence Lepers, Anuj Tak, T. Rajagopala Rao and Pascal Honvault, J. Phys. Chem. A. 2023, 127, 35, 7344-7352.

Photodetachment band of fluorenyl anion: A theoretical rationalization. Abhishek Kumar, Preeti Karmakar, Rudraditya Sarkar and T.Rajagopala Rao, Phys. Chem. Chem. Phys. 2023, 25, 20668-20679.

A Theoretical Study of Vibronic Coupling in the Photoelectron Spectra of Al6N–. Rishabh Kumar Pandey, Korutla Srikanth, Anuj Tak, Abhishek Kumar and T. Rajagopala Rao, Phys. Chem. Chem. Phys. 2023, 23, 12990-13003.

Self-assembled neutral and ionic [2 + 2] metallomacrocycles using a new flexible ditopic Pt (II)–based organometallic tecton bearing a pyrimidine motif: Facile syntheses and enhanced anticancer potency. Arnab Chakraborty, Shambhavi Pandey, Rishabh Kumar Pandey, Khushwant Singh, Saurabh Kumar, Santosh Kumar, T. Rajagopala Rao and Neeladri Das, Appl. Organnomet Chem. 2023, 37, e6917.

Unraveling the Photoelectron Spectrum of 1-Phospha-2,3,4-triazolate Anion, HCPN3–, A Theoretical Approach. Korutla Srikanth, Abhishek Kumar and T. Rajagopala Rao, J. Phys. Chem. A 2023, 127, 78-91.

Electrochemical detection of 4-nitrophenol on nanostructured CuBi2O4 with plaussible mechanism supported by DFT calculations. Neeraja Sinha Gudipati, Lichchhavi Sinha, Sivaramakrishna Vanjari, Korutla Srikanth, T. Rajagopala Rao and Challapalli Subrahmanyam, Journal of Enviournmental Chemical Engineering. 2022, (10), 108758.

Co3O4 and CuBi2O4 Hybrid Nanostructures for Efficient Nanoenzymatic Glucose Detection in Human Blood and Serum Samples with Mechanistic Insights. Neeraja Sinha Gudipati, Lichchhavi Sinha, Korutla Srikanth, Sivaramakrishna Vanjari, T. Rajagopala Rao and Challapalli Subrahmanyam, Chem. Electro. Chem. 2022, 126, 28, 4563.

Understanding of the Photodetachment Spectrum of Anionic Mixed Carbo-Boron Cluster C3B5- Following Adiabatic and Nonadiabatic Quantum Chemistry Approaches. Abhishek Kumar, Korutla Srikanth, Kanchan Sarkar, Rudraditya Sarkar and , T. Rajagopala Rao, J. Phys. Chem. A. 2022, 126, 28, 4563.

Zinc Ferite-graphitic Carbon Nitride Nanohybrid for Photocatalysis of the Antibiotic Ciprofloxacin. Sandhya Mishra, Korutla Srikanth, T. Rajagopala Rao, Prashant Kumar and Sujoy Kumar Samanta, Catal. Sci. Technol.. 2022, 12, 6518-6526.

Quantum and Classical Dynamics of the N(2D)+N2 Reaction on Its Ground Doublet State N3(12A") Potential Energy Surface. Korutla Srikanth, Debasish Koner, Antonio J. C. Varandas, T. Rajagopala Rao, J. Phys. Chem. A. 2021, 125,25, 5650.

Differential Cross Sections and Product Rovibrational Distributions for 16O+36O2 and 18O+32O2 Exchange Reactions. Korutla Srikanth, Gregoire Guillon, Pascal Honvault, T. Rajagopala Rao, Chemical Physics Letters. 2021, 776,138648.

An unbiased confirmation of the participating isomers of C2B5- in the formation of its photo-detachment spectra: a theoretical study. Abhishek Kumar, T. Rajagopala Rao, Rudraditya Sarkar, Phys. Chem. Chem. Phys. 2021, 23, 3160.

Effects of Anisotropy on the Resonant Scattering of Hydrogen Atom from the Fullerene C60. Km Akanksha Dubey, Korutla Srikanth,, T. Rajagopala Rao, Jobin Jose, J. Phys. Commun.. 2020, 4,075016.

Effects of Reagent Vibration and Rotation on the State-to-State Dynamics of the Hydrogen Exchange Reaction, H+H2 → H2+H. Sugata Goswami, Jaykrushna Sahoo, Suranjan K. Paul,T. Rajagopala Rao, and S. Mahapatra, J. Phys. Chem. A. 2020, 124,9343.

Inducing Dye-selectivity in Graphene oxide for cationic Dye Separation Applications. Pranay Ranjan, Priyanshu Verma, Shweta Agarwal, T. Rajagopala Rao, Sujoy K. Samanta, Ajay D. Thakur, Materials Chemistry and Physics. 2019, 226, 350.

Rationalization of photo-detachment spectra of indenyl anion (C9H7-) from the perception of vibronic coupling theory. Abhishek Kumar, Shweta Agrawal, T. Rajagopala Rao and Rudraditya Sarkar, Phys. Chem. Chem. Phys. 2019, 21, 22359-22376

A theoretical investigation of elastic scattering of H Atom by C60 and Kr@C60. Km Akanksha Dubey, Shweta Agrawal, T. Rajagopala Rao and Jobin Jose, J. Phys. B: At. Mol. Opt. Phys.2019, 52, 035203.

A theoretical study on the C + OH reaction dynamics and product energy disposal with vibrationally excited reagent. Sugata Goswami, Jayakrushna Sahoo, T. Rajagopala Rao, B. Bussery-Honvault, Pascal Honvault and S. Mahapatra, Eur. Phys. J. D. 2018, 72,225.

A Low-Cost Non-explosive Synthesis of Graphene Oxide for Scalable Applications. Pranay Ranjan, Shweta Agarwal, Apurva Sinha, T. Rajagopala Rao, Jayakumar Balakrishnan, Ajay D. Thakur, Scientific Reports. 2018, 8, 12007.

Quantum dynamics of the 18O + 36O2 collision process. G. Guillon, T. Rajagopala Rao, S. Mahapatra, P. Honvault, J. Phys. Chem. A. 2015, 119, 12512-12516.

Differential cross sections and product rovibrational distributions for 16O + 32O2 and 18O + 32O2 collisions. T. Rajagopala Rao, G. Guillon, S. Mahapatra, P. Honvault, J. Phys. Chem. A. 2015, 119, 11432-11439.

Quantum dynamics of 16O + 32O2 and 18O + 32O2 reactions. T. Rajagopala Rao, G. Guillon, S. Mahapatra, P. Honvault, J. Chem. Phys. 2015, 142, 174311.

Huge quantum symmetry effect in the O + O2 exchange reaction. T. Rajagopala Rao, G. Guillon, S. Mahapatra, P. Honvault, J. Phy. Chem. Lett. 2015, 6, 633-636.

A comparative account of quantum dynamics of the H + H2 reaction at low temperature on two different potential energy surfaces. T. Rajagopala Rao,G. Guillon, S. Mahapatra, P. Honvault, J. Chem. Phys. 2014, 141, 064306.

Time-dependent quantum wave packet dynamics of S + OH reaction on the ground electronic state. Sugata goswami, T. Rajagopala Rao, S. Mahapatra, B. Bussery-Honvault, P. Honvault, J. Phys. Chem.A. 2014, 118, 5915-5926.

Theoretical study of ClH2- electron detachment spectroscopy revisited. T. Rajagopala Rao, S. Mahapatra, Chem. Phys. Lett. 2013,574, 24-31.

Time-dependent quantum wave packet dynamics of C + OH reaction on the first excited potential energy surface. T. Rajagopala Rao, Sugata goswami, S. Mahapatra, B. Bussery-Honvault, P. Honvault, J. Chem. Phys. 2013, 138, 094318

Nuclear motion on the orbitally degenerate electronic ground state of fully deuterated triatomic hydrogen. T. Rajagopala Rao, S. Mahapatra, J. Chem. Phys. 2011, 134, 204307.

Quantum dynamics of H + LiH+ reaction on its electronic ground state. Tanmoy Roy, T. Rajagopala Rao, S. Mahapatra, Chem. Phys. Lett. 2011, 501, 252-256.

Quantum nonadiabatic dynamics of hydrogen exchange reactions. T. Rajagopala Rao, B. Jayachander Rao and S. Mahapatra, Chem. Phys.2009, 365, 129-137.