Areas of Research Interest:
Theoretical and computational chemistry particularly, Statistical mechanics of macroionic solution, Integral equation theory of fluid, Molecular modeling & simulation, Electronic structure calculations, Quantum-Classical Calculations in studying Enzyme function, Secondary Interactions in Chalcogenides, Atom-transfer radical polymerization.
Current Interest:
MD simulation of soft condensed matter and fluids, First principle study of enzyme & enzyme mimetics, Integral equation theory of classical fluid, Atom-transfer radical polymerization.
Sponsored Research Projects:
- Computational Study of the Catalytic Mechanism of some Diaryldiselenide-based Glutathione Peroxidase Mimetics, PI: Dr. R. N. Behera,Duration: Jan 2017 - Jun 2020, Funding Agency: SERB-DST, India, Amount Sanctioned: 16.4 Lakh, Role: PI
Experimental and Computational Study of Boron Doped TiO2 and ZnO Nanocrystals, PI: Dr. K. P. Jayadevan, Co-PI: Dr. R. N. Behera, Duration: Feb 2017 - Dec 2020, Funding Agency: SERB-DST, India, Amount: 22 Lakh, Role: Co-PI
- Study of effective interactions in charged colloidal suspensions, PI: Dr. R. N. Behera, Duration: 3 years (Feb. 2012 - Feb. 2015), Funding Agency: CSIR, India, Amount: 10.4 Lakh. Role: PI
- Chalcogen containing azomethine macrocycles and bicycles: synthesis, characterization, metal complexes and theoretical investigations of nature of intramolecular interactions between divalent chalcogen and nitrogen atoms. PI: Dr. A. Panda, Duration: Jan 2015 – Jan. 2018, Funding Agency: DST, India (under Women Scientist Scheme A), Amount: 25 Lakh, Role: Mentor.
- Novel Schiff base macrocycles containing Se-Se bonds and their reduced analogues: synthesis, characterization, comparative coordination chemistry and theoretical study, PI: Dr. A. Panda, Duration: Duration: March 2011 – Sept. 2014, Funding Agency: DST, India (under Women Scientist Scheme A), Amount: 21.96 Lakh, Role: Mentor.
Thesis/Project Supervision:
· PhD Thesis:
- Khusboo Dubey (2020PHXP0015G), Computational investigation of Amino Acid Based Ionic Liquids for CO2 capture. (Ongoing, since Oct-2020, Title Approved: Apr-2022).
- Shubham Bajpai (2019PHPXP0052G), Computational study of some naphthalene peri-chalcogenide systems. (Ongoing, since Jan-2020, Title Approved: Apr-2022).
- Chari Vishnu Rama (2018PHPXP0441G), Computational Investigation of some Chalcogen Containing Compounds (Ongoing, since Jan-2019, Title Approved: Jul-2021).
- Gregory A. Anderson (2016PHXF0301G), Computational Studies of Haloperoxidases: Understanding their Catalytic Mechanisms and Regiospecificity as well as Identifying Potential Artificial Enzymes, (Thesis Submitted: Dec 2022, Co-Supervisor: Prof. Ravi Gomatam, Bhaktivedanta Institute, Mumbai).
- Uday Kumar Padidela (2012PHXF0406G), Effective Interactions and Properties of Model Colloidal Suspensions: Integral Equation Theory and Molecular Dynamics Simulation Study. (Awarded: February 2019).
- Chetana Anand Deoghare (2010PHXF0435G), Experimental and Theoretical Studies on Reversible Deactivation Radical Polymerization of N-arylitaconimides with Methyl Methacrylate. (Awarded: March 2018, Co-supervision with Dr. Rashmi Chauhan as supervisor).
· MSc Thesis:
- Ravi Yogesh (2006B2A4474G), MD Simulation study of micellization of the non-ionic surfactant alkyl ethoxylate, April 2011.
- Udit Dhawan (2009B2A4493G), MD simulation study of interactions in nanoparticles, November 2013.
- Kaley Nisheal Michael (2009B2TS571G), Computational study of some organochalcogens, December 2014.
- Sagar Verma (2012B2A7629G), QSPR Study on Solubility of Organic Compounds in Supercritical Carbon Dioxide, April 2017.
· Undergraduate Project:
Mentored 90+ projects under various project category of BITS, viz. Special Project, Computer Project and Study Project, Design Project.
Invited Talk:
- Raghu Nath Behera, "Mechanistic studies of some enzymes & enzyme mimics: A computational insight", National Conference on Recent Trends in Chemical Sciences (RETICS 2019), Sambalpur University, Odisha, India, Nov 2-3, 2019.
Raghu Nath Behera*, Ramya Chittoory and Komal Dipule, "Theoretical investigations on the reduction of hydrogen peroxide by diselenide-based glutathione peroxidase mimics", 6th International Conference on Research Frontiers in Chalcogen Cycle Science & Technology (Joint G16 & ABWET Conference), University of Naples Federico II, Italy, Dec 6-7, 2018.
- A. Panda and R. N. Behera*, “Comparative study of E…N (E = Se/Te) intramolecular interactions in organochalcogen compounds using density functional theory”, 3rd International Conference on Research Frontiers in Chalcogen Cycle Science & Technology, UNESCO-IHE Institute of Water Education, Delft, The Netherlands, May 27-28, 2013.
- R. N. Behera* and A. Panda, "Intramolecular non-bonded interactions in organochalcogens: A computational study", Silver Jubilee Annual Conference of Orissa Chemical Society & a National Conference on "Molecule", School of Chemistry, Sambalpur University, December 24-26, 2011.
- R. Behera, "Effective attraction between like-charged Colloidal particles", National Seminar on Recent Trends in Chemical Sciences (RETICS-2010), School of Chemistry, Sambalpur University, February 19-21, 2010, India.
Session Chaired:
- International Conference on Innovations for Water Treatment (PANIWATER) and general assembly, BITS Pilani, K K Birla Goa Campus, March 3-6, 2020.
- 5th International Conference on Research Frontiers in Chalcogen Cycle Science & Technology, Goa, Dec 19-21, 2016.
- 4th International Conference on Research Frontiers in Chalcogen Cycle Science & Technology, Delft, The Netherlands, May 28 ? 29, 2015.
PhD Thesis Evaluated:
- "QUANTUM MECHANICAL CALCULATIONS ON THE GROUND AND EXCITED STATE INTRAMOLECULAR PROTON TRANSFER PROCESS" by Sankar Prasad De, Vidyasagar University, West Bengal, May 2013.
Technical Papers/project Reviewed:
Papers reviewed from the following journals from time to time:
- Phosphorus, Sulfur, and Silicon and the Related Elements (Taylor & Francis),
- Journal of Environmental Chemical Engineering (Elsevier),
- RSC Advances (RSC),
- Computational and Theoretical Chemistry (Elsevier)
Reviewed the following SERB project: (Domain: Chemical Sciences)
- File No. CRG/2018/003383 Dec-2018
- CRG/2018/002020 Jan-2019
- ECR/2018/000147 Jan-2019
- CRG/2019/001572 Sep-2019