Dr Kousik Giri

Contact Info
Dr Kousik Giri
+91-7307506368
Molecular Reaction Dynamics Lab, Room No. 211, Department of Computational Sciences, School of Basic Sciences, Central University of Punjab, Bathinda-151401
Dr Kousik Giri

Assistant Professor
Department of Computational Sciences,
School of Basic Sciences

Qualification
Degree/ Certificate University /Institute Year
Ph.D Indian Institute of Technology Kanpur  2007
M.Sc. Banaras Hindu University 2002
B.Sc. Kharagpur College, Vidyasagar University 2000
Experience
Institute Position Experience Period
Department of Computational Sciences, Central University of Punjab, Bathinda, India Assistant Professor Teaching and Research 2013 (May) - Current
Department of Chemistry, The University of Sheffield, UK Postdoctoral Research Associate Research 2009 (Dec) - 2012 (Dec)
School of Chemistry, The University of Birmingham, UK Research Staff Research 2007 (March) - 2009 (Dec)

Administrative Experience

Officiating-Head of the Department of Computational Sciences, CUPB, June 2013-December 2018.

Research Area

Field of Specialization: Theoretical and Computational Chemistry-Reaction Dynamics

Research Interests
  • Generating potential energy surface and fitting
  • Full-dimensional quantum dynamics of small systems (using QUANTICS)
  • Surface-molecule scattering
  • Charge Transfer Dynamics of Organic Molecules, Theoretical Spectroscopy, Photodynamics
  • Reduced dimensional molecular dynamics of large systems, inorganic and organic reactions
  • Ground and excited state electronic structure studies of organic and inorganic molecules 
Research Grants/Projects

1. Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical Calculations, UGC, 6 lakh

2. Theoretical Study of the Molecular Mechanism(s) of Arsenic Toxicity, DST, 20.14 lakh

Professional Recognition/Awards/Scholarships

Best Teacher Award by Central University of Punjab Bathinda (2018).

Publications
Papers:
  1. Three Dimensional Quantum Dynamics of (H−, H2) and its Isotopic Variant, Aditya Narayan Panda, Kousik Giri, and N. Sathyamurthy, J. Phys. Chem. A, 109, 2057 (2005).
  2. Ground and Excited States of the Monomer and Dimer of Certain Carboxylic Acids, U. Lourderaj, Kousik Giri, and N. Sathyamurthy, J. Phys. Chem. A, 110, 2709 (2006).
  3. Rotational Excitation in (H−, H2) Collisions: A Quantum Mechanical Study, Kousik Giri and N. Sathyamurthy, J. Phys. B: At. Mol. Phys., 39, 4123 (2006).
  4. The Influence of Reagent Rotation on (H−, D2) and (D−, H2) Collisions: A Quantum Mechanical Study, Kousik Giri and N. Sathyamurthy, J. Phys. Chem.A, 110, 13843 (2006).
  5. Quantum Dynamics of (H−, HD) Collisions at Low Energies, Kousik Giri and N. Sathyamurthy, Chem. Phys. Lett., 444, 23 (2007).
  6. Dissociative Double Ionization of CO­2: Dynamics, Energy Levels and Life Time, Vandana Sharma, B. Bapat, Jagannath Mondal, M. Hochlaf, Kousik Giri, and N. Sathyamurthy, J. Phys. Chem. A, 111, 10205 (2007).
  7. Multimode Quantum Dynamics Using Gaussian Wavepackets: The Gaussian-based Multiconfiguration Time-dependent Hartree (G-MCTDH) Method Applied to the Absorption Spectrum of Pyrazine, I. Burghardt, Kousik Giri, and G. A. Worth, J. Chem. Phys.129, 174104 (2008).
  8. A Full-dimensional Coupled-surface Study of the Photodissociation Dynamics of Ammonia Using the Multiconfiguration Time-dependent Hartree Method, Kousik Giri, E. Chapman, C. Sanz Sanz, and G. A. Worth, J. Chem. Phys.135, 044311 (2011).
  9. Collision-induced Dissociation in (He, H2+ (v= 0–2; j = 0–3)) System: A Time-Dependent Quantum Mechanical Investigation, Sujitha Kolakkandy, Kousik Giri and N. Sathyamurthy, J. Chem. Phys.136, 244312 (2012).
  10. Relative stabilities and the spectral signatures of stacked and hydrogen bonded dimers of serotonin, S. Dev, K. Giri, M. Majumder and N. Sathyamurthy. Mol. Phys. 113, 2952 (2015).
  11. 3-Cyano-2-azaanthracene-based “push-pull” fluorophores: A one-step preparation from 5-cyano-1, 2, 4-triazines and 2, 3-dehydronaphthalene, generated in situ, Dmitry S Kopchuk, Nikolay V Chepchugov, Olga S Taniya, Albert F Khasanov, Kousik Giri, Igor S Kovalev, Sougata Santra, Grigory V Zyryanov, Adinath Majee, Vladimir L Rusinov, and Oleg N Chupakhin, Tetrahedron Letters, 57, 5639 (2016).
  12. Solvent-free synthesis of 5-(aryl/alkyl) amino-1, 2, 4-triazines and α-arylamino-2, 2’-bipyridines with greener prospects, Dmitry S Kopchuk, Nikolay V Chepchugov, Igor S Kovalev, Sougata Santra, Matiur Rahman, Kousik Giri, Grigory V Zyryanov, Adinath Majee, Valery N Charushin, and Oleg N Chupakhin, RSC Advances, 7, 9610 (2017).
  13. Extended cavity pyrene-based iptycenes for the turn-off fluorescence detection of RDX and common nitroaromatic explosives, Valery N. Charushinab, Oleg N. Chupakhinab Albert F. Khasanov, Dmitry S. Kopchuk, Igor S. Kovalev, Olga S. Taniya, Kousik Giri, Pavel A. Slepukhin, Sougata Santra, Matiur Rahman, and Adinath Majee, New J. Chem. 41, 3112 (2017).
  14. Extended cavity pyrene-based iptycenes for the turn-off fluorescence detection of RDX and common nitroaromatic explosives, D. S. Kopchuk, N. V. Chepchugov, O. S. Taniya, A. F. Khasanov, K. Giri, I. S. Kovalev, S. Santra, G. V. Zyryanov, A. Majee, V. L. Rusinov, and O.N. Chupakhin, Synfacts, 13, 0154 (2017).
  15. Solvent-free synthesis of (poly) thiacalix [n] arenes: the evaluation of possible mechanism based on semi-preparative HPLC separation and mass-spectrometric investigation of the reaction products, Arkivoc, I S Kovalev, M Rahman, L K Sadieva, D E Pavlyuk, Kousik Giri, S Santra, D S Kopchuk, G V Zyryanov, A. Majee, O N Chupakhin, V N Charushina, 1, 159 (2017).
  16. Studies on the interactions of 5-R-3-(2-pyridyl)-1, 2, 4-triazines with arynes: inverse demand aza-Diels–Alder reaction versus aryne-mediated domino process, Organic & Biomolecular Chemistry. S Kopchuk, I L Nikonov, A F Khasanov, Kousik Giri, S Santra, I S Kovalev, E V Nosova, S. Gundala, P. Venkatapuram, G. V Zyryanov, A. Majee, O. N. Chupakhin, 28, 5119 (2018).
  17. 1-Hydroxypyrene-based micelle-forming sensors for the visual detection of RDX/TNG/PETN-based bomb plots in water, New J. Chem., I S Kovalev, O S Taniya, D S Kopchuk, K. Giri, A Mukherjee, S Santra, A. Majee, M Rahman, G V Zyryanov, V A Bakulev, O N Chupakhin 42, 19864 (2018).
  18. A PASE Approach towards (Adamantyl‐1)‐, Alkyl‐and (Het) Aryl‐Substituted [1, 2, 4] triazolo [1, 5‐d][1, 2, 4] triazines: A Sequence of Two Solvent‐Free Reactions Bearing Lower, Chemistry Select, A. P Krinochkin, D. S Kopchuk, K. Giri, Y. K Shtaitz, E. S Starnovskaya, I. A Khalymbadzha, R. A Drokin, E. N Ulomsky, S. Santra, Grigory V.nov, V. L Rusinov, O. N Chupakhin 3, 8202 (2018).
  19. Effect of arsenate substitution on phosphate repository of cell: a computational study, Royal Society Open Science, A. Singh, K. Giri, 5, 181565 (2018).
  20. Synthesis and photophysics of new unsymmetrically substituted 5, 5′-diaryl-2, 2′-bypiridine-based “push-pull” fluorophores, Dyes and Pigments,E S Starnovskaya, D S Kopchuk, A F Khasanov, O S Tanya, S Santra, K. Giri, M Rahman, I S Kovalev, G V Zyryanov, A. Majee, V N Charushin, 162, 324 (2019).
  21. CuO Nanoparticles as a Simple and Efficient Green Catalyst for the Aziridine Ring‐Opening: Examination of a Broad Range of Nucleophiles, Chemistry Select, R. Chatterjee, S. Santra, N. Chakraborty Ghosal, K. Giri, G. V Zyryanov, A. Majee, 5, 4525 (2020).

  22. Energy-transfer quantum dynamics of HeH+ with He atoms: Rotationally inelastic cross sections and rate coefficients, J. Chem. Phys. F. A. Gianturco, K. Giri, L. Gonzalez-Sanchez, E. Yurtsever, N. Sathyamurthy, R. Wester, 154, 054311 (2021).

  23. Disruptive influence of the host cage C60 on the guest He–H+ bond and bonding in H3+, Journal of the Indian Chemical Society, K. Giri, B. K. Mishra, N. Sathyamurthy, 98, 100101 (2021).

  24. Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics, Journal of Chemical Physics , FA Gianturco, K.Giri, L González-Sánchez, E Yurtsever, N Sathyamurthy, R Wester, 155, 154301 (2021).

  25. HeH+ Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures, The Journal of Physical Chemistry A, K.Giri, L González-Sánchez, Rupayan Biswas, E Yurtsever, FA Gianturco, N Sathyamurthy, U Lourderaj, R Wester, 126, 2244-2261 (2022).

  26. Rotational state-changes in C5N− by collisions with He and H2, Monthly Notices of the Royal Astronomical Society, R Biswas, K.Giri, Lola González-Sánchez, FA Gianturco, U Lourderaj, N Sathyamurthy, A Veselinova, E Yurtsever, R Wester, 522, 5775-5787 (2023).

  27. Pd/C-Catalyzed Carbonylative Amidation for the Synthesis of 2-Carboxamidocyclohexane-1, 3-diones, Organic Letters, Sheetal, Arvind Singh Chauhan, Ajay Kumar Sharma, Navneet Sharma, Kousik Giri, Pralay Das, 25, 8188-8193 (2023).

  28. An improved artificial neural network fit of the ab initio potential energy surface points for HeH+ + H2 and its ensuing rigid rotors quantum dynamics, Artificial Intelligence Chemistry, R Biswas, FA Gianturco, K.Giri, L González-Sánchez, U Lourderaj, N Sathyamurthy, E Yurtsever, 1, 100017 (2023).

  29. Computed rotational collision rate coefficients for recently detected anionic cyanopolyynes, The Astrophysical Journal, Lola González-Sánchez, A Veselinova, A Martín Santa Daría, E Yurtsever, R Biswas, K.Giri, N Sathyamurthy, U Lourderaj, R Wester, FA Gianturco,960, 40 (2023).

  30. Iodine-PEG as a unique combination for the metal-free synthesis of flavonoids through iodonium-triiodide ion-pair complexation, RSC Advances, Naveen Kumar, Navneet Sharma, Vijay Kumar, Vinay Kumar, Kailash Jangid, Bharti Devi, Ashish Ranjan Dwivedi, Kousik Giri, Rakesh Kumar, Vinod Kumar, 14, 6225-6233 (2024).

  31. Oxalic acid as a dual C1 surrogate for heterogeneous palladium-catalyzed tandem four-component quinazolinone synthesis, Chemical Communications, Poonam Sharma, Ashish Kumar, Navneet Sharma, Kousik Giri, Pralay Das, 60, 6043-6046 (2024).

  32. Reactivity Switch in Glycal Dienes toward Different Nucleophiles: Mechanistic Insight and Applications toward the Synthesis of Naphthalene-Fused Pyran Derivatives, The Journal of Organic Chemistry, Ram Pratap Pandey, Bindu Tiwari, Navneet Sharma, Kousik Giri, Nazar Hussain, 89, 11502-11512 (2024).

  33. Energy-Barrier-less Synthesis of Hexaaza-trifuranacyclopentadecaphane-hexaene at Ambient Temperature, Organic Letters, Arvind Singh Chauhan, Ajay Kumar, Rohit Bains, Mahender Kumar, Navneet Sharma, Kousik Giri, Pralay Das, 26, 8159-8164 (2024).

  34. Rotationally inelastic rate coefficients for C7N- and C10H- anions in collision with H2 at interstellar conditions, arxiv.org, K.Giri, L González-Sánchez, FA Gianturco, U Lourderaj, A María, S Rana, N Sathyamurthy, E Yurtsever, R Wester, (2024).

  35. Collision rate coefficients for C7N- and C10H- with H2, Monthly Notices of the Royal Astronomical Society, K.Giri, L González-Sánchez, FA Gianturco, U Lourderaj, A Martín Santa María, S Rana, N Sathyamurthy, E Yurtsever, R Wester, 534, 1950-1962 (2024).

  36. Pd-Catalyzed Tandem Approach for 1, 2, 3-Triazolo-azepine Fused Benzosuberenes and 1, 2, 3-Triazolobenzazepines Synthesis, The Journal of Organic Chemistry, Ashish Kumar, Poonam Sharma, Sheetal, Navneet Sharma, Kousik Giri, Pralay Das, 90, 2180-2191 (2025).

  37. Rovibrational quenching calculations of C2- in collision with H2, Physical Review A, Kousik Giri, Barry Mant, Franco A Gianturco, Roland Wester, Jan Franz, Rupayan Biswas, Upakarasamy Lourderaj, Narayanasami Sathyamurthy, 111, 032817 (2025).

  38. Quantum dynamics of C7N− and C10H− anions in collision with H2 at interstellar medium conditions, The Journal of Chemical Physics, K Giri, U Lourderaj, Subrata Rana, Lola González-Sánchez, AM Santa Daría, E Yurtsever, N Sathyamurthy, Roland Wester, Franco A Gianturco, 163, 164314 (2025).

  39. Quantum dynamical study on the formation of molecular hydrogen on a coronene molecule via an Eley-Rideal mechanism, Chemical Physics, Navneet Sharma, Kousik Giri,, 603, 113035 (2025).

 
 

 

 

 

Research Guidance

Ph.D. Students

  • Suhchismita Mahato (UGC-NET JRF)
    • Research Domain: Graph Isomorphism, Graph Theory
    • Status: Degree Awarded on 2022
    • Current Position: Assistant Professor at NIT, Jamshedpur
  • Saurav Jindal (UGC-NET JRF)
    • Research Domain: Graph Theory
    • Status: Thesis Submitted
  • Navneet Sharma (UGC-NET JRF)
    • Research Domain: Generation of Potential Energy Surfaces using Quantics Package, Electronic Structure Theory
    • Status: Ongoing

M.Sc. Students

Current Students

2024–2026 Batch

  • Anirban Sadhu – Theoretical Photochemistry, Photodynamics, Ultrafast Spectroscopy.
  • Abhinav Sunil – Photo Dynamic Therapy
  • Aradhana Sharma – Protein Dynamics
  • Aneena A. P. – Hydrogen Evolution Reaction (HER), Nanocluster, Oxygen Evolution Reaction (OER)
  • Fathimath Dilna T. P. – Molecular Orbital Analysis, Electronic Structure Theory

Completed Students

2023-2025 Batch

  • Anandmaya Kheti
  • Vikas Arya & Fasil Rahman
  • Chandramohan Kumar Varnawal
  • Anshika Rai
  • Manulal M K & T Dheeraj Krishna

2021 Batch

  • Kalpajyoti Dihingia
  • Akansha Sharma
  • Prajna Pranjali Panda
  • Jitender Yadav
  • Ajeesh K.
  • Sreejith

2020 Batch

  • Ann Maria Francis
  • Jyotirmayee Mallik
  • Mithun M.
  • Navdeep Kaur

2019 Batch

  • Ajeet Kumar Singh
  • Cijin J. George
  • Meenakshi Rana

2018 Batch

  • Vishal Kumar
  • Vikas Yadav
  • Sushanta Kumar Mohanta
  • Rohan Ranjan Waliya

2017 Batch

  • Amit Singh
  • Pratibha Loyal
  • Boota Singh
  • Pooja Mittal
Conference/ Workshops/Seminars Attended
University Level

1. Talk, Indian Institute of Science and Research Mohali, India, January 28, 2013, Title: High-dimensional Quantum Dynamics Using MCTDH.

National

1.  Talk, 18th Annual Northern Universities Meeting on Chemical Physics (ANUMOCP), the University of Sheffield, UK, 25th June 2008, Title: Full dimensional Quantum Scattering Study for Polyatomic Systems.

2. Faraday Division Awards Symposium Prize Winning Research in Physical and Theoretical Chemistry, the University of Oxford, UK, 27th March 2009.

3. 20th Annual Northern Universities Meeting on Chemical Physics (ANUMOCP), Durham of University, UK, July 7, 2010, Title: Study of Full dimensional Coupled-surface Photodissociation Dynamics of Ammonia Using Multiconfiguration Time-depnedent Hartree Method.

4. 21st Annual Northern Universities Meeting on Chemical Physics (ANUMOCP), School of Chemistry, the University of Leeds, UK, 6th July 2011.

5. Talk, 22nd Annual Northern Universities Meeting on Chemical Physics (ANUMOCP), The University of Sheffield, UK, July 4, 2012, Title: The Effect of Dynamically Non-rigid Surface on the Formation of H2 in the Interstellar Medium.

International

1. 6th National Symposium: Chemical Research Society of India, IIT Kanpur, 6-8 February 2004.

2. Symposium on Theoretical Chemistry, Bhabha Atomic Research Centre, Mumbai, December 9-12, 2004; Title: Dynamics of (H−, D2) Collisions on a New Ab Initio Potential Energy Surface.

3. High Dimensional Quantum Dynamics, Leiden University, The Netherlands, September 28 – October 01, 2005; Title: Dynamics of (H−, D2) and (D−, H2) Collisions on an Accurate Ab initio Potential Energy Surface.

4. International Conference (Humboldt-Kolleg on a broad topic: Structure and Characterization of Physical, Chemical, Bio- and Geo-Materials), Banaras Hindu University, Varanasi, November 28-30, 2005; Title: Dynamics of (H−, D2) and (D−, H2) Collisions on an Accurate Ab initio Potential Energy Surface.

5. Discussion meeting on Spectroscopy and Dynamics of Molecules & Clusters, The International Centre, Goa, March 30–April 1, 2006; Title: Ground and Excited States of the Monomer and Dimer of Certain Carboxylic Acids.

6. 2nd Workshop on High Dimensional Quantum Dynamics: Challenges and Opportunities, Montpellier, France, February 25–28, 2008, Title: Argon-Water Scattering: Using MCTDH.

7. Talk, QDFrame: Providing A Framework For Quantum Dynamics Simulation Codes, the University of Birmingham, UK, 14-15th December 2009, Title: Potential Fitting: Multi-reference Point Cut-HDMR Using Potfit.

8. XVIII European Conference on Dynamics of Molecular Systems, Curia/Anadia, Portugal, September 5–10, 2010, Title: Study of Full-dimensional Coupled surface Photodissociation Dynamics of Ammonia Using Multiconfiguration Time-dependent Hartree Method.

9. XIX European Conference on Dynamics of Molecular Systems, University of Oxford, UK, September 9–14, 2012, Title: Quantum Dynamics Studies of Surface-catalysed H Atom Recombination.

10. High-dimensional Quantum Dynamics: Challenges and Opportunities 2012, School of Chemistry, the University of Birmingham, UK, 12 – 14 April 2012.

11. The 14th Theoretical Chemistry Symposium, CSIR-NCL Pune/IISER Pune, India, December 18-21, 2014, Title: Quantum Dynamical Studies of Surface-catalysed H Atom recombination.  

Invited Talks/ Resource Person
1. Invited talk, the University of Sheffield, UK, 11th February 2009, Title: Full- dimensional Quantum Scattering Study for Polyatomic Systems.

2. Invited Talk, Modern Synthetic Methodologies for Creating Drugs and Functional Materials, Dept. of Organic and Biomolecular Chemistry, Ural Federal University, Russia, December 11-13, 2017, Title: Computational Studies of Chemical Reactions.

3. Invited Talk, Modern Synthetic Methodologies for Creating Drugs and Functional Materials, Dept. of Organic and Biomolecular Chemistry, Ural Federal University, Russia, November 15-17, 2018, Title: Chemistry Using Computer as Test Tube.