Personal Information

Dr. Rajagopala Reddy Seelam

Assistant Professor
Department of Chemistry

Ph.D.: University of Hyderabad; Post-doc: Freidrich Alexander Universität Erlangen-Nürnberg, Germany & University of Namur, Belgium & Albert Ludwig Universität Freiburg, Germany; Employment: Central University of Punjab (Assistant professor, Adhoc).

rajagopala.seelam@curaj.ac.in
  • Theoretical Chemistry
  • Non-adiabatic nuclear dynamics
  • Molecular Spectroscopy

We are using the http://mctdh.uni-hd.de Heidelberg MCTDH package in our research.

B. Sc: Acharya Nagarjuna University (2006)

M. Sc: University of Hyderabad (2008)

Ph. D: University of Hyderabad (May, 2014)

Postdoc 1: University of Erlangen-Nurnberg (June 2014 - Oct 2017). Supervisor: Prof. Michael Thoss

Postdoc 2: University of Namur (Nov 2017 - Aug 2018). Supervisor: Prof. Beniot Champagne

Assistant Professor (Ad-hoc): School of computational sciences, Central University (Aug 2018 - March 2019). Courses taught: Mathematics for chemistry, Scientific programming, Physical chemistry - III

Postdoc 3: University of Freiburg (March 2019 - June 2020). Supervisor: Prof. Michael Thoss

Assistant Professor (June 2020 - ): Department of chemistry, Central University of Rajasthan.

 

Courses taught: Physical chemistry - I (CHM-201), Physical chemistry - II (CHM-303), Quantum chemistry (CHM-403), Thermodynamics (CHM-407), Chemical Binding and computational chemistry (CHM-630), Electrochemistry and kinetics (CHM-617), Basic Physical chemistry laboratory I (CHM-210), Basic physical chemistry laboratory II (CHM-330), Physical chemistry laboratory I (CHM-450), II (CHM-480) and III (CHM-550).

Welcome to our computational/theoretical research group. We investigate reaction mechanisms, light-matter interactions, ultrafast photophysical process and quantum nonadiabatic dynamics. In this research, we solve the electronic and nuclear Schrodinger equations in time independent and dependent pictures with an intention to understand interesting photophysical photochemical problems. To solve the electronic Schrodinger equation, we use the program packages such as Gaussian, GAMESS etc. For nuclear Schrodinger equation, we use MCTDH program package.

Below are some problems we have studied in the recent past:

Singlet fission: Singlet fission is a photophysical process that allow the conversion of a singlet state into two triplet states. It has potential application in enhancing the efficiency of a photovoltaic cell. We have investigated the mechanism of SF through a combination electronic structure theory and quantum nuclear dynamics. We have simulated the absorption spectrum and obtained the diabatic electronic populations.

S. Rajagopala Reddy, P. B. Coto and M. Thoss, “Intramolecular singlet fission: Insights from Quantum Dynamical Simulations”, J. Phys. Chem. Lett. 9, 5979, (2018).

S. Rajagopala Reddy, P. B. Coto and M. Thoss, “Quantum Dynamical Simulation of Intramolecular Singlet Fission in Covalently Coupled Pentacene Dimers”, J. Chem. Phys. 151, 044307 (2019).

Ilias Papadopoulos, S. Rajagopala Reddy, Pedro B. Coto, Dan Lehnherr, Dominik Thiel, Michael Thoss, Rik R. Tykwinski, and Dirk M. Guldi, "Parallel versus Twisted Pentacenes: Conformational Impact on Singlet Fission", J. Phys. Chem. Lett. 13, 5094 (2022)

Electronic spectoscopy of carbon chains C2n+1 : Carbon chains have been predicted to be potential carriers of diffuse interstellar band features in astrophysical observations. We have investigated the lowest lying excited states and the life time of relevant electronic state.

S. Rajagopala Reddy, A. Ghosh, S. Mahapatra, “Electronic spectroscopy of carbon chains (C2n+1, n=7−10) of astrophysical importance. I. Electronic structure calculations”, J. Chem. Phys. 151, 054303 (2019).

A. Ghosh, S. Rajagopala Reddy, S. Mahapatra, “Electronic spectroscopy of carbon chains (C2n+1, n=7−10) of astrophysical importance. II: Quantum dynamics”, J. Chem. Phys. 151, 054304 (2019).

S. No. Authors Title of Article Journal/Conference Details Journal/Conference Publication Year
1 S. Rajagopala Reddy, Pedro B. Coto, Michael Thoss Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field Journal of Chemical Physics Journal 2024
2 S. Goyal, S. Rajagopala Reddy Investigation of excited states of BODIPY derivatives and non-orthogonal dimers from the perspective of singlet fission Physical Chemistry Chemical Physics Journal 2024
3 Saleem Hafeez, Ruchi Sharma, Swati Jain, Naveen Sihag, Hemaang Bhartiya, Jitendra Singh, S Rajagopala Reddy, M Ramu Yadav Pd-Catalyzed Cascade Heck/C(sp3)–H Activation for Spirocyclopropyl Oxindoles Organic Letters Journal 2024
4 Naveen Sihag, Hemaang Bhartiya, Swati Jain, Jitendra Singh, S Rajagopala Reddy, M Ramu Yadav Pd-catalyzed enantioselective reductive Heck reaction of mono-fluoro, gem-difluoro, and trifluoromethyl tethered-alkenes Chem. Comm Journal 2025

All Publications:

  1. S. Rajagopala Reddy and S. Mahapatra, “Theoretical study of photo-detachment processes of anionic boron clusters. I. Structure”, J. Chem. Phys., 136, 024322 (2012).
  2. S. Rajagopala Reddy and S. Mahapatra, “Theoretical study of photo-detachment processes of anionic boron clusters. II. Nuclear dynamics”, J. Chem. Phys., 136, 024323 (2012).
  3. T. Mondal, S. Rajagopala Reddy and S. Mahapatra, “Photophysics of fluorinated benzene. III. Hexafluorobenzene” J. Chem. Phys., 137, 054311 (2012).
  4. S. Rajagopala Reddy and S. Mahapatra, “A theoretical account of the photo-detachment spectroscopy of anionic boron clusters”, S. M. C. Bulletin, 4, 5 (2013).
  5. S. Rajagopala Reddy and S. Mahapatra, “Theoretical study of photo-detachment processes of
    anionic boron clusters III. B7- ”, J. Chem. Phys., 140, 084311 (2014).
  6. J. Zirzlmeier, R. Casillas, S. Rajagopala Reddy, P. B. Coto, D. Lehnherr, E. T. Chernick, M. Thoss, R. R. Tykwinski, D. M. Guldi, “Solution-based intramolecular singlet fission in cross-conjugated pentacene dimers”, Nanoscale 8, 10113 (2016).
  7. R. Sarkar, S. Rajagopala Reddy, H. Köppel and S. Mahapatra, “On the Jahn-Teller effect in the X2E electronic ground state of CH3F+”, Chem. Phys., 482, 39 (2016).
  8. A. Ghosh, S. Nagaprasad Reddy, S. Rajagopala Reddy and Susanta Mahapatra, “Vibronic coupling in the X2 Pig - A2 Piu band system of diacetylene radical cation”, J. Phys. Chem. A., 120, 7881 (2016).
  9. J. Zirzlmeier*, B. S. Basel*, C. Hetzer*, B. T. Phelan*, M. D. Krzyaniank*, S. Rajagopala Reddy*, P. B. Coto, N. E. Horwitz, R. M. Young, F. White, F. Hampel, T. Clark, M. Thoss, R. R. Tykwinski, M. R. Wasielewski, and D. M. Guldi, “Unified model for singlet fission within a non-conjugated covalent pentacene dimer”, (Nature Communications 8, 15171, 2017, *Authors contributed equally).
  10.  B. S. Basel, J. Zirzlmeier, C. Hetzer, S. Rajagopala Reddy, B. T. Phelan, M. D. Krzyaniak, M. K. Volland, P. B. Coto, R. M. Young, T. Clark, M. Thoss, R. R. Tykwinski, M. R. Wasielewskiand D. M. Guldi, “Evidence for Charge-Transfer Mediation in the Primary Events of Singlet Fission in a Weakly Coupled Pentacene Dimer”, Chem 4, 1092 (2018). 
  11.  S. Rajagopala Reddy, P. B. Coto and M. Thoss, “Theoretical study of intramolecular singlet fission in Xanthene-bonded pentacene dimers”, Chem. Phys. 515, 628 (2018).
  12.  S. Rajagopala Reddy, P. B. Coto and M. Thoss, “Intramolecular singlet fission: Insights from Quantum Dynamical Simulations”, J. Phys. Chem. Lett. 9, 5979, (2018).
  13.  R. Casillas, M. Adam, S. Rajagopala Reddy, P. B. Coto, A. R. Waterloo, J. Zirzlmeier, R. D. Costa, R. Tykwinski, M. Thoss, and D. M. Guldi, “Intermolecular singlet fission in unsymmetrical pentacene  derivatives”, Adv. Energy Mater. 9, 1802221 (2019).
  14.  S. Rajagopala Reddy, P. B. Coto and M. Thoss, “Quantum Dynamical Simulation of Intramolecular Singlet Fission in Covalently Coupled Pentacene Dimers”, J. Chem. Phys. 151, 044307 (2019).
  15.  S. Rajagopala Reddy, A. Ghosh, S. Mahapatra, “Electronic spectroscopy of carbon chains (C2n+1, n=7−10) of astrophysical importance. I. Electronic structure calculations”, J. Chem. Phys. 151, 054303 (2019).
  16.  A. Ghosh, S. Rajagopala Reddy, S. Mahapatra, “Electronic spectroscopy of carbon chains (C2n+1, n=7−10) of astrophysical importance. II: Quantum dynamics”, J. Chem. Phys. 151, 054304 (2019).
  17.  A. Mukherjee, A. J. Ansari, S. Rajagopala Reddy, G. K. Das, R. Singh, "Mechanistic Investigations for the Formation of Active Hexafluoroisopropyl Benzoates Involving Aza-Oxyallyl Cation and Anthranils",  Asian J. Org. Chem. 9, 2136 (2020) 
  18.  Nathan Ng, S. Wenderoth, S. Rajagopala Reddy, E. Rabani, H-D Meyer, M. Thoss, and M. Kolodrubetz, "Localization dynamics in a centrally coupled system", Phys. Rev. B 103, 134201 (2021)
  19.  N. Meena, S. Kumar, V. N. Shinde, S. Rajagopala Reddy, Himanshi, N. Bhuvanesh, A. Kumar, H. Joshi, "Bulky Selenium Ligand Stabilized Trans-Palladium Dichloride Complexes as Catalyst for Silver-Free Decarboxylative Coupling of Coumarin-3-Carboxylic Acids", Chem. Asian J. 17, e202101199 (2022)
  20.  Ilias Papadopoulos, S. Rajagopala Reddy, P. B. Coto, D. Lehnherr, D. Thiel, M. Thoss, R. R. Tykwinski, D. M. Guldi, "Parallel versus Twisted Pentacenes: Conformational Impact on Singlet Fission", J. Phys. Chem. Lett. 13, 5094 (2022)
  21.  S. Kumar, S. Singh, S. Mahala, P. Janjani, S Rajagopala Reddy, T. Rom, A. K. Paul, P. Roy, H. Joshi, “A palladium complex of a macrocyclic selenium ligand: catalyst for the dehydroxymethylation of dihydroxy compounds”, Dalton Transactions, 52, 5110 (2023)
  22.  K. Kumari, M. Bhati, R. S. Madhukar, A. G. H. Khan, P. Janjani, S Rajagopala Reddy, S. Easwar, “Cooperative assistance of a sulfonamide in a proline-mediated direct asymmetric aldol addition”, New. J. Chem. 47, 17042 (2023)
  23.  R. Kumari, A. K. Jha, S. Goyal, R. Maan, S. Rajagopala Reddy, S. Easwar, “Acyl Transfer-Driven Rauhut–Currier Dimerization of Morita–Baylis–Hillman Ketones”, J. Org. Chem. 88, 2023 (2023)
  24.  S. Kumar, A. Sharma, S. Mahala, K. Gaatha, S. Rajagopala Reddy, T. Rom, A. K. Paul, P. Roy, H. Joshi, “Macrocyclic Sulfur Ligand Stabilized Trans-Palladium Dichloride Complex: Syntheses, Structure, Chlorine Rotation, and Application in α-Olefination of Nitriles by Primary Alcohols”, Chemistry : An Asian Journal, 19, e202300935 (2024)
  25.  S. Hafeez, R. Sharma, S. Jain, N. Sihag, H. Bhartiya, J. Singh, S. Rajagopala Reddy, M Ramu Yadav “Pd-Catalyzed Cascade Heck/C(sp3)–H Activation for Spirocyclopropyl Oxindoles” Org. Lett. 26, 5069 (2024)
  26.  S. Rajagopala Reddy, P. B Coto, M. Thoss “Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field” J. Chem. Phys. 160, 194306 (2024)
  27.  S. Goyal, S. Rajagopala Reddy, “Investigation of excited states of BODIPY derivatives and non-orthogonal dimers from the perspective of singlet fission”, Phys. Chem. Chem. Phys. 26, 26398 (2024)
  28.  Naveen Sihag, Hemaang Bhartiya, Swati Jain, Jitendra Singh, S. Rajagopala Reddy, M. Ramu Yadav, "Pd-catalyzed enantioselective reductive Heck reaction of mono-fluoro, gem-difluoro, and trifluoromethyl tethered-alkenes", Chem. Commun., 61, 11413 (2025)
  29.  K. Santosh, S. Jain, J. Singh, S. Rajagopala Reddy, M. Ramu Yadav, "Stereoselective Fluoro-Deuteration/Chalcogenation/Halogenation of gem-Difluoroallenes (DFAs)" , Organic Letters, 27, 9837 (2025)
  1. Quantum nuclear dynamics of large amplitude motions in thermo/photo-chromic
    molecules     - DST/SERB - 2021-23 - 33 Lakhs
  2. Startup grant for newly recruited faculty at Assistant Professor Level - UGC - 2021-23 - 10 Lakhs
  3. Co-PI in the project "Dynamic Research Ecosystem for Advanced MaterialS (DREAMS)" in collaboration with IIT Ropar and other 7 Institutes of Natioanl Eminence funded by ANRF-PAIR Scheme - 30 Lakhs

Attended

  1. Delivered a talk in webnair "Recent Trends in Computational Chemistry" conducted by Anurag University on 12/11/2021
  2. Delivered a lecture on "Computational skills for chemists" in the one week induction program "Instrumental Methods of Analysis" conducted by Rajadhani college, Delhi between 12-18 February 2022.
  3. Invited lecture in "Designing Catalysts on Computers - 2022" conducted by IACS, Kolkata between 02/12/2022 - 04/12/2022.
  4. Delivered a lecture on "Indo-Polish workshop on Electronic Structure Calculations and Visualization with Molecular Nodes" conducted by Indian Institute of Petrolium between 30th July - 3rd August, 2024. 
  5. Invited lecture in "Frontier Research in Materials Science and Technology" conducted by Choudhary Charan Singh University, Meerut between 4-5, March 2025. 
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