Professor
Publications
Journal Articles:
Shubham Bajpai and Raghu Nath Behera*, Reduction of hydrogen peroxide by naphthalene peri-diselenide-based glutathione peroxidase mimics: Mechanism and effect of substitutions, Computational and Theoretical Chemistry, 1232, 114476 (2024). https://doi.org/10.1016/j.comptc.2024.114476 [Scopus, IF: 2.8, CiteScore: 3.4]
Gregory A. Anderson*, Raghu Nath Behera* and Ravi Gomatam, Evidence for an N-halohistidyl Intermediate in the Catalytic Cycle of Vanadium Chloroperoxidase (VCPO) and an Artificial Enzyme derived from VCPO: A Computational Investigation, Journal of Computational Biophysics and Chemistry, 21(3), 299-311 (2022). https://doi.org/10.1142/S2737416521400020 [Scopus, IF: 2.44, CiteScore: 2]
Verma and R. N. Behera*, Solubility of Organic Compounds in Supercritical Carbon Dioxide: A QSPR Study, RASAYAN Journal of Chemistry, Special Issue, 25-30 (2021) http://doi.org/10.31788/RJC.2021.1456613 [Scopus, CiteScore: 2.1]
Gregory A. Anderson*, Raghu Nath Behera* and Ravi Gomatam, "Calculation of higher protonation states and of a new resting state for vanadium chloroperoxidase using QM/MM, with an Atom-in-Molecules analysis", Journal of Molecular Graphics and Modelling, 99, 107624 (2020). DOI: 10.1016/j.jmgm.2020.107624 [Scopus, IF: 2.518, CiteScore: 3.9]
Raghu Nath Behera* and Nisheal Micheal Kaley, “Computational study of some diselenide-based glutathione peroxidase mimics: Effect of E…N (E = Se/Te) intermolecular interaction and E-E bond strength”, J. Indian Chem. Soc., 97, 311 (March 2020). DOI: 10.5281/zenodo.5652922 [Scopus, IF:0.284, CiteScore 0.4]
Uday Kumar Padidela and Raghu Nath Behera (2019): Structure and effective interactions in model colloidal suspensions: a molecular dynamics simulation study, Physics and Chemistry of Liquids. DOI: 10.1080/00319104.2019.1625046 [Scopus, IF: 1.838, CiteScore: 3.5]
Chetana Deoghare, Honey Srivastava, Raghu Nath Behera and Rashmi Chauhan, “Microstructure analysis of copolymers of substituted itaconimide and methyl methacrylate: Experimental and computational investigation”, Journal of Polymer Research, 26, 204 (2019). DOI: 10.1007/s10965-019-1853-y [Scopus, IF: 3.061]
Deogahre Chetana , Nadkarni Vishnu S, Behera Raghu Nath, Chauhan Rashmi, “Copolymers with Pendant N-arylimide Groups via Atom Transfer Radical Polymerization: Synthesis, Characterization and Kinetic Study”, Polymer Science, Series B, 61(2), 170–179 (2019). DOI: 10.1134/S1560090419020015P [Scopus, IF: 1.023]
Anderson, Gregory; Behera, Raghu Nath; Gomatam, Ravi V. (2018): Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.7357244.v2 (published 19-Nov-2018).
Uday Kumar and R. N. Behera, “Molecular dynamics simulation study of colloidal suspensions under confinment”, Asian J. Chem. 30(11), 2450-54 (2018). DOI: 10.14233/ajchem.2018.21443 [Scopus, IF: 0.49]
Uday Kumar Padidela, Tarun Khanna and Raghu Nath Behera, "Structure, thermodynamics and diffusion in asymmetric binary mixtures: a molecular dynamics simulation study", Physics and Chemistry of Liquids,56(5), 685-701 (2018), DOI: 10.1080/00319104.2017.1407932 [Scopus, IF: 1.838, CiteScore: 3.5]
Praseetha E. Kesavan, Raghu Nath Behera, Shigeki Mori, Iti Gupta, “Carbazole Substituted BODIPYs: Synthesis, Computational, Electrochemical and DSSC Studies”, Journal of Fluorescence, 27(6), 2131-44 (2017), DOI: 10.1007/s10895-017-2152-9 [Scopus, IF: 2.525]
Chetana Deoghare, Vishnu S. Nadkarni, Raghu N. Behera* and Rashmi Chauhan*, Synthesis and Characterization of Copolymers of Methylmethacryalte with N-arylitaconimides via AGET-ATRP" Journal of Polymer Materials, 34(2), 455-466 (2017). [Scopus, IF: 0.377]
Deoghare, C. Bany, V. S. Nadkarni, R. N. Behera* and R. Chauhan*, "Synthesis, Characterization and Computational Study of Potential Itaconimide-based Initiators for Atom Transfer Radical Polymerization", RSC Advances, 4, 48163–48176 (2014). http://dx.doi.org/10.1039/c4ra08981b[Scopus, IF: 4.036].
Panda and R. N. Behera, "Comparative study of E…N (E = Se/Te) intramolecular interactions in organochalcogen compounds using density functional theory", Journal of Hazardous Materials, 269, 2-8 (2014). http://dx.doi.org/10.1016/j.jhazmat.2013.12.041[Scopus, IF: 14.224]
P.Udaykumar, T. Khanna and R. N. Behera, “Equilibrium structure and properties of model colloidal suspensions”, Research Journal of Recent Sciences, 2(ISC-2012), 61-66 (2013); http://www.isca.in/rjrs/archive/special_issue2012/13.ISCA-ISC-2012-4CS-82.pdf
R. N. Behera and A. Panda, "Nature of the Te...N Intramolecular Interaction in Organotellurium Compounds. A Theoretical Investigation by NBO and AIM Methods”, Computational and Theoretical Chemistry, 999, 215-224 (2012); http://dx.doi.org/10.1016/j.comptc.2012.08.040[Scopus, IF: 2.292, CiteScore: 3.1]
R. N. Behera and A. Panda, “Effect of Chelate ring and Rigidity on Se…N interactions: A Computational Study”, RSC Advances, 2, 6948-6956 (2012); http://dx.doi.org/10.1039/C2RA20591B[Scopus, IF: 4.036] (Invited)
R. Yogesh and R. N. Behera, "Molecular Dynamics Simulation of Micellization of Alkyl Ethoxylate", Asian Journal of Chemistry, 24, 5785-5788 (2012);
http://www.asianjournalofchemistry.co.in/user/journal/viewarticle.aspx?ArticleID=24_12_100 [Scopus, IF: 0.49]
R. Yogesh and R. N. Behera, “Comparison of Binding Affinities and ADMET Properties of Lysine Sulfonamide and Cyclic Urea Derivatives with Commercial HIV Protease Inhibitors for the MDR mutants”, International Journal of Chemistry, 1, 178-188 (2012); http://www.ijbb.in/index.php/ijc/article/view/185 (Invited).
R. Behera and P. Gupta-Bhaya, ``On Attractive Interaction of a Colloid Pair of Like Charge at Infinite Dilution’’, Journal of Chemical Physics,126, 044908 (2007); http://dx.doi.org/10.1063/1.2408417 [Scopus, IF: 4.304, without BITS affiliation]
D. Sengupta, R. Behera, J. C. Smith and G. Matthias Ullmann, ``The a-Helix Dipole – Screened Out?’’, Structure,13(6), 849-855 (2005); http://dx.doi.org/10.1016/j.str.2005.03.010[Scopus, IF: 5.994, without BITS affiliation]
R. Behera, ``On the Calculation of Thermodynamic Properties of Electrolyte Solutions from Kirkwood-Buff Theory'', Journal of Chemical Physics,108, 3373-3374 (1998);http://dx.doi.org/10.1063/1.475738 [Scopus, IF: 4.304, without BITS affiliation]
Conference Proceedings:
Talluri Ankit Roshan and Raghu Nath Behera*, “Solubility of CO2 in Ionic Liquids: Predictions based on QSPR Study with Artificial Neural Network”, AIP Conference proceedings 2978(1), 040002 (2024). https://doi.org/10.1063/5.0182967 [Scopus]
Uday Kumar Padidela and Raghu Nath Behera, Interactions in charged colloidal suspensions: A molecular dynamics simulation study, AIP Conference Proceedings 1859, 020111 (2017); doi: 10.1063/1.4990264 [Scopus]
Greg Anderson, Raghu N. Behera, Ravi Gomatam, “A Theoretical Approach to Engineering a New Enzyme”, Journal of Physics: Conference Series, 738, 012013 (2016), doi:10.1088/1742-6596/738/1/012013 [Scopus]
Kaley, N. M., Panda, A. and Behera*, R. N. (2015) Computational study of E…N (E = Se/Te) Intramolecular Interactions in Diaryl Dichalcogenides: Effect on E–E Bond Strength and Antioxidant Activity. In: Rene, E.R., Bhattarai, S., Nancharaiah, Y. V. and Lens, P.N.L. (eds.), Proceedings of the 4th International Conference on Research Frontiers in Chalcogen Cycle Science & Technology, Delft, The Netherlands, May 28 – 29, pp: 3-9.
Panda, A. and Behera*, R. N. (2015) Theoretical Investigation of Gluthathione Peroxidase like Activity of some Conformationally Restricted Dichalcogenides. In: Rene, E.R., Bhattarai, S., Nancharaiah, Y. V. and Lens, P.N.L. (eds.), Proceedings of the 4th International Conference on Research Frontiers in Chalcogen Cycle Science & Technology, Delft, The Netherlands, May 28 – 29, pp: 19-25.
Panda, A. and Behera, R. N. (2013) Comparative study of E…N (E = Se/Te) Intramolecular interactions in Organochalcogen compounds using Density Functional Theory. In Rene, E.R., Kijjanapanpanich, P. and Lens, P.N.L. (eds.), Proceedings of the 3rd International Conference on Research Frontiers in Chalcogen Cycle Science & Technology, Delft, The Netherlands, May 27 – 28, pp: 11-20.
Conference Presentation:
Before Joining BITS: