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 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. 2020, 9, 2136. Journal 2020
2 Nathan Ng, S. Wenderoth, S. Rajagopala Reddy, E. Rabani, H-D Meyer, M. Thoss, M. Kolodrubetz Localization dynamics in a centrally coupled system Physical Review B. 2021, 103, 134201. Journal 2021
3 Neha Meena, Sunil Kumar, Vikki N. Shinde, Dr. S. Rajagopala Reddy, Himanshi, Dr. Nattamai Bhuvanesh, Prof. Anil Kumar, Dr. Hemant Joshi Bulky Selenium Ligand Stabilized Trans-Palladium Dichloride Complexes as Catalyst for Silver-Free Decarboxylative Coupling of Coumarin-3-Carboxylic Acids Chem. Asian J, 2022, 17, e202101199. Journal 2022
4 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. 2022, 13, 5094 Journal 2022
5 Hemant Joshi, Sunil Kumar, Sohan Singh, Suman Mahala, Prachi Janjani, S Rajagopala Reddy, Tanmay Rom, Avijit Paul, Partha Roy Palladium complex of macrocyclic selenium ligand: Catalyst for dehydroxymethylation of dihydroxy compounds Dalton Transactions Journal 2023
6 R Kumari, AK Jha, S Goyal, R Maan, S. Rajagopala Reddy, S Easwar Acyl Transfer-Driven Rauhut–Currier Dimerization of Morita–Baylis–Hillman Ketones The Journal of Organic Chemistry 2023, 88, 2023-2033 Journal 2023

Past Publications (2010-2020)

  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).
  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

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 from 12-18 February 2022.
  3. Invited lecture in "Designing Catalysts on Computers - 2022" conducted by IACS, Kolkata from 02/12/2022 - 04/12/2022.
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