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Publications

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2025

71.“Faster Diffusion of Water along Carbon Nanotube near the Wall”, G.R.Khan, S. Saito, S. Daschakraborty*, J. Phys. Chem. C 2025 (Submitted)

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70.“Jump-Corrected Confined Stokes-Einstein Relation: An Approach for Simulating Viscosity of Water inside Nanochannel” G. R. Khan, S. Daschakraborty*, J. Chem. Sci 2025 (Submitted)

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69.“Do α, α-(1-1) Linked Disaccharides Enhance Stability of the Lipid Bilayer than α, β-Linked Disaccharides under Desiccation?” N. Rani, A. Maiti, S. Daschakraborty*, J. Phys. Chem. B 2025 (Submitted)

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68.“Molecular Insights into Osmolyte-Mediated Lipid Bilayer Adaptation in Extremophiles Under Desiccation Stress” N. Rani, V. Nagaraj, S. Daschakraborty*, Chemistry:An Asian Journal 2025 (Submitted) (Invited Perspective Article)

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67.“What are the Essential Water Molecules in Regulating Lipid Membrane Fluidity?” A. Kumar, S. Daschakraborty*, J. Phys. Chem. B 2025 (Submitted) 

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2024

66."Quantifying Hydrogen-Bonding Interactions in the Self-Assembly of Photoresponsive Azobenzene Amphiphiles at the Air−Water Interface" by Priyanka Priyadarshani Samal#, Archita Maiti#, Samridhi Patel, Himangshu Paul, Girish Chandra, Puneet Mishra, Snehasis Daschakraborty,* and Alpana Nayak*,  J. Phys. Chem. Lett. 2024, DOI: 10.1021/acs.jpclett.4c01897  #Both are first authors.  

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65."Extreme Makeover: The Incredible Cell Membrane Adaptations of Extremophiles to Harsh Environments    " by Archita Maiti, Shakkira Erimban, Snehasis Daschakraborty*, ChemComm 2024, DOI: 10.1039/D4CC03114H .  

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64."Unraveling the Surface Activity of Ethanol−Water Mixtures through Experiments and Molecular Dynamics Simulations" by Rajnish Azad, Tonmoy Sharma, Dave Martin, Snehasis Daschakraborty*, and Rishi Raj*, Langmuir 2024, 40, 17577-17589.  

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63. "Investigating the Influence of Photo-Switchable Lipids on the Structure and Dynamics of Lipid Membranes: Fundamentals and Potential Applications" by Archita Maiti and Snehasis Daschakraborty*,  J. Phys. Chem. B 2024, 128, 7586–7595.  

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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, DOI:10.1021/acs.jpcc.4c03253 (ASAP).  

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61. "How do Photoswitchable Lipids Influence the Intercalation of Anticancer Drug in Lipid Membrane? Investigation using Molecular Dynamics Simulation" by Abhay Kumar, Archita Maiti, Sahil Verma, and Snehasis Daschakraborty*,  Chem. Asian J. 2024, DOI: 10.1002/asia.202400416 (ASAP).

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60. "Prediction of Radiative Efficiencies and Global Warming Potential of Hydrofluoroethers and Fluorinated Esters Using Various DFT Functionals" by Kanika Guleria, Suresh Tiwari, Dali Barman, Snehasis Daschakraborty*, and Ranga Subramanian*  in Electron Density: Concepts, Computation and DFT Applications 2024, pp 527-549 (John Wiley & Sons, Ltd).

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59. "Investigating the Structure, Dynamics, and Phase behaviour of Polycyclic Aromatic Hydrocarbons Derived from Coal Tar Pitch: (I) Temperature Dependence " by Kaushik Sen#, Archita Maiti#, Chandrachur Banerjee, Pratik S. Dash, and Snehasis Daschakraborty*,  J. Mol. Liq. 2024, 408, 125307. (#Both are first authors)

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58. "Comparative Study of Molecular Mechanisms of Sucrose & Trehalose Mediated Protection and Stabilization of Escherichia coli Lipid Membrane during Desiccation" by Nirupma Rani#, Archita Maiti# and Snehasis Daschakraborty*,  Chem. Phys. Impact 2024, 8, 100645(in the special issue "Physical Chemistry in India"). (# equal contribution) 

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54. "Elucidating the relation between red fluorescence and structural dynamics of carbon dots dispersed in different solvents" by Saptarshi Mandal, Shakkira Erimban, Subhrajeet Banerjee, Snehasis Daschakraborty* and  Prolay Das*,  Phys. Chem. Chem. Phys.  2023, DOI: 10.1039/D3CP02498A (ASAP).

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53. "Interaction Modes in Pressure-Induced Molecular Nanoarchitectonics of the Alkylated Azobenzene Monolayer: Interfacial Analyses and Molecular Dynamic Simulation" by Priyanka Priyadarshani Samal, Shakkira Erimban, Samridhi Patel, Nishant Kumar, Himangshu Paul, Girish Chandra, Puneet Mishra, Snehasis Daschakraborty*, and Alpana Nayak*. J. Phys. Chem. C  2023, 127, 13256-13265).

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52. "Fickian Yet Non-Gaussian Nanoscopic Lipid Diffusion in the Raft-Mimetic Membrane" by S. Erimban, S. Daschakraborty*. J. Phys. Chem. B 2023, 127, 4939-4951.

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51. "Unraveling the Molecular Mechanisms of Trehalose-Mediated Protection and Stabilization of Escherichia coli Lipid Membrane during Desiccation" by A. Maiti, S. Daschakraborty*. J. Phys. Chem. B 2023, 127, 4496-4507. 

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50. "What Is the Viscosity of Liquid Water Confined in a Hydrophobic Nanotube? Estimation Using a Novel Approach" by G. R. Khan, S. Daschakraborty*. J. Phys. Chem. C 2023, 127, 7027-7035.

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46. "Size Dependence of Solute’s Translational Jump-diffusion in Solvent: Relationship between Trapping and Jump-diffusion"by Shivam Dueby, S. Daschakraborty*. Chem. Phys. Lett. 2022, 806, 144059.

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45. "Absorption of Volatile Organic Compounds Toluene and Acetaldehyde in Choline Chloride-Based Deep Eutectic Solvents" by S. Indra*, R. Subramanian, S. Daschakraborty J. Phys. Chem. B, 2022, 126, 3705-3716.

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44. "Non-monotonic composition dependence of the breakdown of Stokes–Einstein relation for water in aqueous solutions of ethanol and 1-propanol: explanation using translational jump-diffusion approach" by S. Dubey, V .Dubey, S. Indra, S. Daschakraborty* Phys. Chem. Chem. Phys., 2022, 24, 18738-18750

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43. "Translational Jump-Diffusion of Hydroxide Ion in Anion Exchange Membrane: Deciphering the Nature of Vehicular Diffusion."by  V .Dubey, S. Daschakraborty*. J. Phys. Chem. B 2022, 126, 2430-2440

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42. "Can Urea and Trimethylamine-N-Oxide Prevent the Pressure-Induced Phase Transition of Lipid Membrane?" by  A. Maiti and S. Daschakraborty* J. Phys. Chem. B 2022, 126, 1426-1440

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2021

41. "How does Excess Phenylalanine Impact the Lipid membrane? Insights into the Detrimental Effects of Untreated Phenylalanine in Phenylketonuria" by  S.Erimban, S. Daschakraborty* Phys. Chem. Chem. Phys. 2021, 23, 27294-27303 

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40. "Breakdown of the Stokes-Einstein Relation in Supercooled Water: The Jump-diffusion Perspective" by V .Dubey, S. Dubey, S.Daschakraborty* Phys. Chem. Chem. Phys. 2021, 23, 19964. (Perspective Article) (Invited in the PCCP Emerging Investigator Issue) 

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39. "Permeation Pathway of two Hydrophobic Carbon Nanoparticles across a Lipid Bilayer" by S.Erimban, S. Daschakraborty*;  J. Chem. Sci. 2021, 133,105

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38. "How Do Urea and Trimethylamine N-Oxide Influence the Dehydration-Induced Phase Transition of a Lipid Membrane? by Archita Maiti and Snehasis Daschakraborty*, J. Phys. Chem. B 2021, 125, 10149.

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37. "Interaction of volatile organic compounds acetone and toluene with room temperature ionic liquid at the bulk and the liquid-vacuum interface" by S. Indra*; R.Subramanian; S. Daschakraborty; J. Mol. Liq. 2021, 331, 115608

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36. "Unambiguous determination of electrostatically driven molecular packing in a triphenylene – surfactant complex monolayer" by S. Mallik, K., S.Erimban, Swamynathan, Kumar, Sandeep, S.Daschakraborty*; A.Nayak*;  Adv. Mater. Interfaces 2021, 8, 2100817

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35. "Effect of TMAO on the Structure and Phase Transition of Lipid Membrane: Potential Role of TMAO in Stabilizing Cell Membrane under Osmotic Stress" by A. Maiti, S. Daschakraborty* J. Phys. Chem. B. 2021, 125, 4, 1167-1180

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2020

34. "Breakdown of the Stokes–Einstein Relation in Supercooled Water/Methanol Binary Mixtures: Explanation Using the Translational Jump-Diffusion Approach" by V. Dubey, S. Daschakraborty* J. Phys. Chem. B. 2020, 124, 10398–10408

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33. "Cryostablization of the Cell Membrane of a Psychrotolerent Bacteria via Homeoviscous Adaptation" by S. Erimban, S. Daschakraborty* J. Phys. Chem. Lett. 2020,11, 7709-7716

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32. "Predicting the Solvation Structure and Vehicular Diffusion of Hydroxide ion in an Anion Exchange Membrane using Nonreactive Molecular Dynamics Simulation" by V. Dubey, A. Maiti, S. Daschakraborty* Chem. Phys. Lett. 2020, 755, 137802.

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31. "Translocation of a hydroxyl functionalized carbon dot across lipid bilayer: an all-atom molecular dynamics simulation" by S. Erimban, S. Daschakraborty* Phys. Chem. Chem. Phys., 2020, 22, 6335-6350

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2019

30. "Understanding the Origin of the Diffusion-Viscosity Decoupling in Supercooled Water at Different Temperature-Pressure Conditions" by V. Dubey, S. Erimban, S. Indra S. Daschakraborty* J. Phys. Chem. B, 2019, 123 (47), 10089-10099.

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29. "Intact carbonic acid is a viable protonating agent for biological bases" by D. Aminov, D. Pines, P. M. Kiefer, S. Daschakraborty, J. T. Hynes, and E. Pines; Proc. Nat. Acd. Sci. USA 2019 116 (42) 20837-20843.

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28. "Influence of Coulombic Interaction on the Interfacial Self-Assembly of Discotic Liquid Crystal Amphiphile: A Combined Experimental and Computer Simulation Study" by P.Verma, S.Erimban, N.Kumar, S.Daschakraborty*; A.Nayak*; Kumar, Sandeep J. Phys. Chem. C, 2019, 123, 27, 16681-16689.

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27. "Compatibility of Advanced Water Models with a United Atom Model of Lipid in Lipid Bilayer Simulation" by S. Erimban,  S. Daschakraborty* J. Chem. Phys. 2019, 151, 065104.                                                              

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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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2018

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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2017

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.   ​

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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.

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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.   

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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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