Publications

Journal Articles:

Vishnu Rama Chari and Raghu Nath Behera*, Can Selenenyl Sulfides be a Substrate of Glutathione Reductase Enzyme? A Theoretical Insight, RSC Advances (Accepted), 2024. [Scopus, IF: 3.9, CiteScore: 7.5]

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 3^rd International Conference on Research Frontiers in Chalcogen Cycle Science & Technology, Delft, The Netherlands, May 27 – 28, pp: 11-20.

Conference Presentation:

• Raghu Nath Behera* and Khusboo Dubey, “Computational Study of Ionic Liquids containing Cyclic Alkylammonium Cations and Amino Acid-based Anions: Understanding Structure and Dynamics”, The 12th Liquid Matter Conference, Johannes Gutenberg-University Mainz, Germany, Sept 22-27, 2024.

• Khusboo Dubey and Raghu Nath Behera*, “Computational Insights into some Amino Acid-based Ionic Liquids: Unraveling Structure and Dynamics through Quantum Calculation and Molecular Dynamics Simulation”, The 28th Thermodynamics Conference, Delft University of Technology, The Netherlands, Sept 4-6, 2024.

• Shubham Bajpai and Raghu Nath Behera*, “Naphthalene peri-Ditelluride: Peroxidase activity and study of the mechanism”, International Conference on Recent Advances on Green Catalysis and Drug Discovery (ICRAGCDD-2024), Akal University, Panjab, Sept 4-6, 2024.

• Shubham Bajpai and Raghu Nath Behera*, “Donor-acceptor properties of some chalcogen arenes: A computational study”, Virtual Conference on Chemistry and its Applications (VCCA-2024), University of Mauritius, Mauritius, Aug 12-16, 2024 (Online).

• Khusboo Dubey and Raghu Nath Behera*, “Structure and Dynamics of some Amino Acid-based Ionic Liquids: A Computational Investigation”, Virtual Conference on Chemistry and its Applications (VCCA-2024), University of Mauritius, Mauritius, Aug 12-16, 2024 (Online).

• Vishnu R Chari and Raghu Nath Behera*, “Computational study on the mechanism and energetics of reduction of hydrogen peroxide by diaryl diselenide-based compounds”, Virtual Conference on Chemistry and its Applications (VCCA-2024), University of Mauritius, Mauritius, Aug 12-16, 2024 (Online).

• Shubham Bajpai and Raghu Nath Behera*, “Reduction of Hydrogen Peroxide by Naphthalene peri-diselenide based Glutathione Peroxidase mimics: Mechanism and Effect of Substitutions”, Theoretical Chemistry Symposium (TCS-2023), IIT Madras, Dec 07-10, 2023.

• Khusboo Dubey and Raghu Nath Behera*, “Structure and Properties of Pyrrolidinium-Amino Acid-Based Ionic Liquids: A Computational Study”, International Symposium on Structure and Dynamics of Chemical and Biomolecular Systems (SDCBS23), IIT Kanpur, Oct 26-28, 2023.

• Ankit Talluri and Raghu Nath Behera*, “Solubility of CO2 in Ionic Liquids: Predictions based on QSPR Study with Artificial Neural Network”, International conference on recent trends in material sciences with computational analysis (ICRTMSCA 2022), Graphic Era University, Dehradun, India, July 15-16, 2022.
• Shubham Bajpai and Raghu Nath Behera*, "Computational study of Naphthalene peri-Diselenides as Glutathione peroxidase mimics, "National Conference on Molecular Modelling and Simulations (NCMMS 2022), VIT Bhopal University, Bhopal, Feb 28 - Mar 02, 2022.
• Raghu Nath Behera* and Nisheal Michael Kaleya, "Computational study of some diselenide-based glutathione peroxidase mimics: Effect of E…N (E = Se/Te) intramolecular interaction and E–E bond strength", International Conference on Chemical, Bio & Environmental Engineering (CHEMBIOEN-2020), National Institute of Technology,  Jalandhar, Punjab, India, Feb 13-14, 2020.
• Vishnu R. Chari, Raghu Nath Behera*, “Reduction of hydrogen peroxide by diselenide based GPx mimics: Effect of substituents”, DAE Computational Chemistry Symposium (DAE-CCS-2019), Bhabha Atomic Research Centre, Mumbai, India, Nov 7-9, 2019.
• 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 (invited talk).
• Komal B. Daipule and Raghu N. Behera*, “Computational study of Conformationally restricted Peri-Dichalcogenide based Glutathione Peroxidase mimetic”, 16th Theoretical Chemistry Symposium (TCS-2019), BITS Pilani- Pilani campus, India, Feb 13-16, 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.
• Anderson, R.N. Behera, R. Gomatam, "Elucidation of the complex hydrogen bonding in vanadium chloroperoxidase using the QM/MM and atoms-in-molecules approaches", AMERICAN CHEMICAL SOCIETY National Meeting & Exposition, Boston, MA, USA, Aug 19-23 (2018).
• N. Behera*, A. Panda,  V. R. Chary, R. Chittoory, "Computational Study of Catalytic Mechanism of some Diselenide-based Glutathione Peroxidase Mimetic", Computational Chemistry Gordon Research Conference: “Towards Next-Generation Challenges in Computational Chemistry: From Quantum Chemistry and Molecular Simulation to Data Discovery and Quantum Computing”, West Dover, VT, USA, July 22-27, 2018.
• Uday Kumar Padidela and Raghu Nath Behera*, Interactions in charged colloidal suspensions: A molecular dynamics simulation study, International Conference on Functional Materials, Characterization, Solid State Physics, Power, Thermal and Combustion Energy: FCSPTC-2017, Eluru, Andhra Pradesh, India, April 07-08, 2017.
• Arunashree Panda and Raghu Nath Behera, A Computational Study on the Effect of Substituents on the Antioxidant activity of Glutathione Peroxidase Mimics, 5th International Conference on Research Frontiers in Chalcogen Cycle Science & Technology (G16 Asian), Goa, India, Dec 19 – 21, 2016.
• Greg Anderson, Raghu N. Behera and Ravi Gomatam, A Theoretical Approach to Engineering a New Enzyme, 5^thInternational Conference on Mathematical Modeling in Physical Sciences, Athenes, Greece, May 23-26, 2016.
• Uday Kumar Padidela and Raghu Nath Behera*, Integral equation studies of model colloidal suspensions: Comparison of different closure approximations, National Conference on NEW FRONTIERS IN CHEMISTRY – FROM FUNDAMENTALS TO APPLICATIONS (NFCFA 2015), BITS, Pilani - K. K. Birla Goa Campus, December 18-19, 2015.
• M. Kaley, A. Panda and R. N. Behera, "Computational study of E…N (E = Se/Te) Intramolecular Interactions in Diaryl Dichalcogenides: Effect on E–E Bond Strength and Antioxidant Activity", 4th International Conference on Research Frontiers in Chalcogen Cycle Science & Technology, Delft, The Netherlands, May 28 – 29, 2015.
• Pandaand R. N. Behera, "Theoretical Investigation of Gluthathione Peroxidase like Activity of some Conformationally Restricted Dichalcogenides", 4th International Conference on Research Frontiers in Chalcogen Cycle Science & Technology, Delft, The Netherlands, May 28 – 29, 2015.
• 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, Delft, The Netherlands, May 27 – 28, 2013.
   
• Deoghare, R. N. Behera and R. Chauhan,“Controlled Radical Polymerization of N-phenylitaconimide with Methyl Methacrylate: Experimental and Theoretical Study”, 3^rd FAPS Polymer Congress MACRO 2013, May 15-18, 2013, Bangalore, India.
• Udaykumar, T. Khanna and R. N. Behera, ”Equilibrium Structure and Properties of model Colloidal suspensions”, 2^nd International Science Congress, 8 – 9 December, 2012, Mathura (UP), India.
• Khanna and R. N. Behera, “Molecular Dynamics Simulations of Asymmetric Colloidal Binary Mixture”, in ESPResSo Summer School 2012 (Simulating Soft Matter with ESPResSo, ESPResSo++ and VOTCA), October 8 - 12, 2012, Institute for Computational Physics, Stuttgart University, Germany.
• Yogesh and R. N. Behera, “Molecular Dynamics Simulations of Micellization of Alkyl Ethoxylate”, International Conference on Global Trends in Pure and Applied Chemical Sciences (ICGTCS-2012), 3rd-4th March 2012, Udaipur (Rajasthan) India (Best Poster Award).
• Behera, “Effective attraction between like-charged Colloidal particles”, National Seminar on Recent Trends in Chemical Sciences (RETICS-2010), School of Chemistry, Sambalpur University, February, 2010, India.(Invited).

Before Joining BITS:

• Behera and P. Gupta-Bhaya, ``Attraction between a Macroion pair of Like Charge'', 75th Colloid and Surface Science Symposium, Pittsburg, June 10-13, 2002, USA.
•  Behera, Belinda Bashore, Richard Jendrejak and Susan C. Tucker, “How local density enhancements influence solute reaction rates in supercritical water,” National Meeting of the American Chemical Society, Orlando, FL, April 2002.
•  Behera, Belinda Bashore, Richard Jendrejak and Susan C. Tucker, “How local density enhancements influence solute reaction rates in supercritical water,” International Meeting on the Fundamental Aspects of Supercritical Fluids, Kyoto, Japan, December 2001.
•  Behera, Belinda Bashore, Richard Jendrejak and Susan C. Tucker, “How local density enhancements influence solute reaction rates in supercritical water,” National Meeting of the American Institute of Chemical Engineers, Reno, NV, November 2001.
• R Behera, B Bashore, R Jendrejak and S C. Tucker, “How local density enhancements influence solute reaction rates in supercritical water,” EURESCO Molecular Liquids Conference: Water at the New Millenium, Obernai, France, September 2001.
• R Behera, B Bashore, R Jendrejak and S C. Tucker, “How local density enhancements influence solute reaction rates in supercritical water,” National Meeting of the American Chemical Society, San Diego, CA, April 2001.