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After joining IIT Patna


62. "Laterally Heterogeneous Structure and Dynamics of Water and Ion inside a Nanochannel of a Covalent Organic Framework Membrane Designed for Osmotic Energy Conversion" by Golam Rosul Khan and Snehasis Daschakraborty*,  J. Phys. Chem. C 2024, (In Press).  



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TOC (IITP-PC's conflicted copy 2019-03-0

26. "Decoupling of Translational Diffusion from Viscosity of Supercooled Water: Role of Translational Jump-Diffusion" by S. Dueby, V. Dubey, S. Daschakraborty*. J. Phys. Chem. B, 2019, 123 (33), 7178-7189.                                                       

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25. "Importance of Translational Jump in Diffusion of Hydrophobic Solute in Supercooled Water: Solute Size Dependence" by V. Dubey, S. Dueby, S. Erimban, S. Daschakraborty* J. Indian Chem. Soc. 2019, 96, pp. 741-751. (Invited article in the special issue "Computational and Theoretical Chemistry" with a special emphasis on its future in India). 

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24. "Influence of Glycerol on the Cooling Effect of Pair Hydrophobicity in Water: Relevance in Protein’s  Stabilization at Low Temperature" by V. Dubey, S. Daschakraborty* Phys. Chem. Chem. Phys., 2019, 21, 800.                                                                            

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23. "Importance of Solvents' Translational-Rotational Coupling for Translational Jump of a Small Hydrophobic Solute in Supercooled Water" by V. Dubey, N. Kumar, S. Daschakraborty*, J. Phys. Chem. B, 2018, 122, 7569-7583.                                                                                                    

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22. "Supramolecular Self-assembly of Ionic Discotic Liquid Crystalline Dimer with DNA at Interfaces" by S. Mallik, A. Nayak, S. Daschakraborty, S. Kumar, K. A. Suresh, Chemistry Select, 2018, 3, 7318.                                                                                               

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21. "How do glycerol and dimethyl sulphoxide affect local tetrahedral structure of water around a nonpolar solute at low temperature? Importance of preferential interaction" by Snehasis Daschakraborty*, J. Chem. Phys. 2018, 148, 134501.   

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20. "Nonpolar Solvation Dynamics for a Nonpolar Solute in Room Temperature Ionic Liquid: A Nonequilibrium Molecular Dynamics Simulation Study" by S. Indra and  Snehasis Daschakraborty* J. Chem. Sci. 2018, 130, 3. 

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19. "Mechanism of Translational Jump of a Hydrophobic Solute in Supercooled Water: Importance of Presolvation" by S. Indra and  Snehasis Daschakraborty*, Chem. Phys. Lett. 2017, 685, 322.


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From Ph.D and Postdoc

18. “Electron flow characterization of charge transfer for carbonic acid to strong base proton transfer in aqueous solution" by Philip M. Kiefer, Snehasis Daschakraborty, Dina Pines, Ehud Pines*, and James T. Hynes* J. Phys. Chem. B, 2021, 125, pp 11473–11490.   

17. “Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics" by Snehasis Daschakraborty*, Philip M. Kiefer*, Yifat Miller, Yair Motro, Dina Pines, Ehud Pines*, and James T. Hynes* J. Phys. Chem. B, 2016, 120 (9), pp 2271–2280.                                              


16. “Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution II: Solvent Coordinate-Dependent Reaction Path” by Snehasis Daschakraborty*, Philip M. Kiefer*, Yifat Miller, Yair Motro, Dina Pines, Ehud Pines*, and James T. Hynes* J. Phys. Chem. B, 2016, 120 (9), pp 2281–2290.

15. “How Acidic is Carbonic Acid?” by Dina Pines, Julia Ditkovich, Tzah Mukra, Yifat Miller, Philip M. Kiefer, Snehasis Daschakraborty, James T. Hynes, and Ehud Pines. J. Phys. Chem. B, 2016, 120 (9), pp 2440–2451.  


14. “Dielectric Relaxation in Ionic Liquid/Dipolar Solvent Binary Mixtures: A Semi-Molecular Theory” by Snehasis Daschakraborty and Ranjit Biswas. J. Chem. Phys. 2016, 144, 104505.                                                                                                                                   


13. "Interaction and dynamics of (alkylamide+ electrolyte) deep eutectics: Dependence on alkyl chain-length, temperature, and anion identity" by B. Guchhait, S. Das, S. Daschakraborty, and R. Biswas, J. Chem. Phys. 140 (2014) 104514. 


12. "Composition Dependent Stokes Shift Dynamics in Binary Mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate with Water and Acetonitrile: Quantitative Comparison between Theory and Complete Measurements" by S. Daschakraborty and R. Biswas, J. Phys Chem. B. 118 (2014) 1327.

11. "Dielectric relaxation in ionic liquids: Role of ion-ion and ion-dipole interactions, and effects of heterogeneity" by S. Daschakraborty and R. Biswas, J. Chem. Phys.  140 (2014) 014504.                                                                                                                                

10. "Stokes shift dynamics of ionic liquids: Solute probe dependence, and effects of self-motion, dielectric relaxation frequency window, and collective  intermolecular solvent modes"  by S. Daschakraborty, T. Pal, and R. Biswas, J. Chem. Phys. 139 (2013) 164503.


9. "Asymmetric Binary Mixtures Under Cylindrical Confinement: A Molecular Dynamics Simulation Study" by S. Daschakraborty and R. Biswas, ISRAPS Bulletin. 25 (2013) 84.                                                                                                                                                                                                            

8. "Transport Properties of Binary Mixtures of Asymmetric Particles: A Simulation Study" by S. Daschakraborty and R. Biswas,  In Concepts and Methods in Modern Theoretical Chemistry (Vol-2); Ghosh, S. K., Chattaraj, P. K. Eds.; CRC Press; Taylor & Francis Group: London, UK, 2013; pp 21-35.           

7. "Ultrafast Solvation Response in Room Temperature Ionic Liquids: Possible Origin, and Importance of the Collective and the Nearest Neighbour Solvent Modes" by S. Daschakraborty and R. Biswas, J. Chem. Phys. 137 (2012) 114501.           


6. "Stokes shift dynamics of [Na][TOTO] - a new class of ionic liquids: A comparative study with more common imidazolium analogs" by S. Daschakraborty and R. Biswas, Chem. Phys. Lett. 545 (2012) 54.   

5. "Does Polar Interaction Influence Medium Viscosity ? A computer Simulation Investigation Using Model Liquids" by S. Daschakraborty and  R. Biswas, J. Chem. Sci. 124 (2012) 763. 


4. "Medium Decoupling of dynamics at temperatures∼ 100 K above glass-transition temperature: A case study with (acetamide+ lithium bromide/nitrate) melts" by B. Guchhait, S. Daschakraborty and  R. Biswas, J. Chem. Phys. 136 (2012) 174503.        


3. "Stokes’ shift dynamics in alkylimidazolium aluminate ionic liquids: Domination of solute-IL dipole–dipole interaction" by S. Daschakraborty and R. Biswas , Chem. Phys. Lett. 545 (2011) 54.                 

2. "Stokes Shift Dynamics in (Ionic Liquid+ Polar Solvent) Binary Mixtures: Composition Dependence" by S. Daschakraborty and R. Biswas, J. Phys. Chem. B  115 (2011) 4011.   

1. "Fluorescence dynamics in supercooled (acetamide+ calcium nitrate) molten mixtures" by S. Daschakraborty and R. Biswas, Chem. Phys. Lett. 501 (2011) 358.

                Molecular Dynamics Simulation Group
                             Indian Institute of Technology Patna                                           We try to think like a molecule 

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