Dr. Kousik SamantaAssistant Professor
School of Basic Sciences

Research Interests

Development and application of theoretical and computational methods to study
  • electronic structure and properties of chemically and biochemically relevant systems,
  • electron-atom/molecule scattering resonances,
  • non-adiabatic effects and dynamics.

Brief Resume

Contact Details

  • Room 228 (SBS), IIT Bhubaneswar, Argul, Odisha 752050, India
  • +91-674-713-5128
  • kousik@iitbbs.ac.in

Other Profile Link(s)


 Degree Discipline Year School
 Ph.D. Chemistry 2009 Texas A&M University, College Station, USA
 M.Sc. Physical Chemistry 2003 IIT Bombay, Mumbai, India
 B.Sc. ( Chemistry Hons.) Major: Chemistry, Minor: Physics, Mathematics 2001 Calcutta University, Kolkata, India


Kousik Samanta is the principal investigator in the Quantum Chemistry Laboratory at the School of Basic sciences at IIT Bhubaneswar. He received his undergraduate degree (B.Sc. with Honours in Chemistry) from R.K. Mission Vidyamandira, affiliated to University of Kolkata in 2001 and masters (M.Sc.) with a specialization in Physical Chemistry from Indian Institute of Technology Bombay in 2003. The masters project under the supervision of Prof. Manoj K. Mishra was instrumental in deciding his future career. He received his Ph.D. degree in Chemistry from Texas A&M University, College Station in 2009. During his doctoral research, he developed multiconfigurational self-consistent field method based on a complex-scaled Hamiltonian (CMCSCF) to study metastable states under the supervision of Prof. Danny L. Yeager. After the Ph.D., he was fortunate to work with Prof. David R. Yarkony (Johns Hopkins University) to study non-adiabatic effects and conical intersections until 2010. Later, he was drawn to another electronic structure theorist Prof. Gustavo E. Scuseria of Rice University. Until 2012, he worked in Gus’s wonderful team to develop projected quasi-particle method (a highly sophisticated method that gives rise to wavefunctions of multireference character at the cost similar to a mean-field method). Then he moved to University of Pennsylvania to work with Prof. Joseph E. Subotnik to develop semi-classical methods for the simulation of dynamics. He returned to India in the summer of 2014 and joined IIT Bhubaneswar as an assistant professor in the Chemistry Discipline at the School of Basic Sciences.



Post-graduate (M.Sc./Ph.D.) Level: 
  • Introduction to Quantum Chemistry (CY5L001) -- Autumn 2014, 2015, 2016, 2017.
  • Advanced Quantum Chemistry (CY7L023) -- Spring 2015, 2016, 2017, 2018.
  • Computational methods and applications (CY5L009) -- Spring 2015, 2016, 2017.
  • Seminar II (CY5S002) -- Autumn 2014, 2015, 2016, 2017.
Undergraduate (B.Tech.) Level: 
  • Chemistry Laboratory (CY1P001) -- Autumn 2015, 2016. 
  • Chemistry Laboratory (CY1L001) -- Spring 2018. 


  1. "A bound-state electronic structure theory approach to investigate the electron detachment initiated by light" (RP-116, 17/11/2016-16/11/2019, Rs. 48.95 Lakh, DST-SERB)
  2. "Multiscale (QM/MM) modelling approach to understand the bacterial resistance towards beta-lactam based antibiotics" (RP-243, 19/12/2020-current, Rs. 18.26 Lakh, DST-SERB)

Recent Publications (International Journals)

1Samanta, K.; Yeager, D. L. J. Phys. Chem. B 2008, 112, 16214{16219: \Investigation of 2P Be shape resonances using a quadratically convergent complex multicon gurational self-consistent eld method".
2Samanta, K.; Yeager, D. L. Int. J. Quantum Chem. 2009, 110, 798{812: \Obtaining resonance positions and widths of scattering resonances from a complex multicon gurational self-consistenteld state using the M1 method".
3Samanta, K.; Yeager, D. L. Adv. Chem. Phys. 2012, 150, 103{142: \Complex multicon -gurational self-consistent eld based methods to investigate electron-atom/molecule scattering resonances".
4Samanta, K.; Yarkony, D. R. Chem. Phys. 2010, 378, 110{117: \On the role of conical intersections and their local topography in the photodissociation of the 1-hydroxyethyl radical".
5Scuseria, G. E.; Jimenez-Hoyos, C. A.; Henderson, T. M.; Samanta, K.; Ellis, J. K. J. Chem.Phys. 2011, 135, 124108: \Projected quasiparticle theory in molecular electronic structure"(Included in the JCP Editor's Choice 2011 and listed as the Most Downloaded Article in September 2011).
6Samanta, K.; Jimenez-Hoyos, C. A.; Scuseria, G. E. J. Chem. Theor. Comput. 2012, 8, 4944{4949: \Exploring copper oxide cores using the projected Hartree-Fock method".
7Samanta, K.; Beams, J. M., Lester, M. I.; and Subotnik, J. E. (under review): \Quantum dynamical investigation of the simplest Criegee intermediate, CH2OO: Electronic spectroscopy and O-O dissociation channels".
8Samanta, K.; Yeager, D. L. Am. Inst. Phys. (AIP) Conf. Proc. 2015, 1642, 239: “Investigation of electron-atom/molecule scattering resonances: two complex multiconfigurational self-consistent field approaches”.
9Tripathy, S. K.; van der Meer, M.; Sahoo, A.; Laha, P.; Dehury, N.; Plebst, S.; Sarkar, B.; Samanta, K.; Patra, S., Dalton Trans. 2016, 45, 12532, “Dinuclear [{(p-cym)RuIICl}2(µ-bpytz•-)](PF6) complex bridged by a radical anion: synthesis, spectroelectrochemical, EPR and computational investigation (bpytz = 3,6-bis(3,5-dimethylpyrazolyl)1,2,4,5-tetrazine; p-cym = p-cymene)”.
10Samanta, K.; Tsogbayar, T.; Zhang, S. B.; Yeager, D. L. Adv. Quantum Chem. 2018, 77, 317, “Electron–Atom and Electron–Molecule Resonances: Some Theoretical Approaches Using Complex Scaled Multiconfigurational Methods”.
11Pathak, A. D.; Chanda, U. K.; Samanta, K; Mandal, A.; Sahoo, K. K.; Pati, S. Electrochim. Acta 2019, 317, 654: “Selective leaching of Al from hypereutectic Al-Si alloy to produce nano-porous silicon (NPS) anodes for lithium ion batteries”.
12Das, S.; Sajeev, Y.; and Samanta, K. J. Chem. Theor. Comput. 2020, 16, 5024-5034: “An electron propagator approach based on a multiconfigurational reference state for the investigation of negative-ion resonances using complex absorbing potential method”.
13Pathak, A.D.; Samanta, K.; Sahu, K.K.; and Pati, S. J. Appl. Electrochem. 2021, 51, 143-154: “Mechanistic insight into the performance enhancement of Si anode of a lithium-ion battery with a fluoroethylene carbonate electrolyte additive”.
14Das, S.; Samanta, K. J. Chem. Phys. 2022, 156, 224110: “Investigation of negative-ion resonances using a subspace-projected multiconfigurational electron propagator perturbed with a complex absorbing potential”
15Bera, S. K.; Maharana, R. R.; Samanta, K.; Mal, P. Org. Biomol. Chem., 2022, Advance Article: "CBr4 catalyzed activation of α,β-unsaturated ketones" (DOI https://doi.org/10.1039/D2OB01223E)

Conferences (International)

1Samanta, K.; Yeager, D. L. Am. Inst. Phys. (AIP) Conf. Proc. (in press): Investigation of electron-atom/molecule scattering resonances: two complex multicon gurational self-consistent eld approaches".
2Samanta, K.; Yeager, D. L. Am. Inst. Phys. (AIP) Conf. Proc. (in press): The eects of higher angular momentum functions on shape resonances".
3The role of conical intersections in the photodissociation of 1-hydroxyethyl radical": Gordon Research Conference, New London, NH, USA (July 2010).
4A complex multicon gurational self-consistent eld approach in the investigation of electron atom/molecule scattering resonances": Southwest Theoretical Chemistry Conference, El Paso, TX, USA (October 2008).
5Multicon gurational self-consistent eld theory based on a dilated Hamiltonian in the inves-tigation of electron-atom scattering resonances": Southwest Theoretical Chemistry Conference, College Station, TX, USA (October 2007).
6Investigation of scattering resonances: a complex multicon gurational self consistent eld approach": Southwest Theoretical Chemistry Conference, Austin, TX, USA (October 2006).

Academic Honors & Awards

  • Teaching Excellence Award, IIT Bhubaneswar
  • Teaching Excellence Award, IIT Bhubaneswar
  • Freshman Chemistry Teaching Award, Texas A&M University.
  • Award for the best poster presentation, Southwest Theoretical Chemistry Conference.
  • Ranked seventh (99.76 percentile) in the nation-wide Graduate Aptitude Test in Engineering (GATE) conducted by the Department of Higher Education, Govt. of India.
  • College medal for excellence in B.Sc., R. K. Mission Vidyamandira, Calcutta University.

Research Scholar

1. Mr. Mahesh Kumar Sit
2. Subhasish Das 
3. Rajat Rajiv Maharana
4. Shashwat Kumar Mallick


  • Doctoral: Investigation of electron-atom/molecule scattering resonances using complex multi- con gurational self-consistent eld method" (Texas A&M University, College Station, TX, USA).
  • Masters: Treatment of resonances using dilated electron propagator" (Indian Institute of Tech- nology Bombay, Mumbai, India).

Professional Experience

  1. Reviewer of Journal of Chemical Theory and Computation.
  2. Assistant Professor (IIT Bhubaneswar): 2014 — present.
  3. Post-doctoral Researcher with Prof. Joseph Subotnik (University of Pennsylvania): Sept 2012 — June 2014.
  4. Postdoctoral Research Associate with Prof. Gustavo Scuseria (Rice University): August 2010 — August 2012.
  5. Postdoctoral Fellow with Prof. David Yarkony (Johns Hopkins University): July 2009 — July 2010.
  6. Graduate Assistant — Research & Teaching (Texas A&M University): August 2003 — May 2009. (Graduate research was done under the supervision of Prof. Danny Yeager).

Professional Experience

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