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 Amitabh Joshi Anuranjan Anand Balasubramanian Sundaram C. N. R. Rao 
C. P. Rajendran Chandrabhas Narayana Diwakar S. Venkatesan Eswaramoorthy M.G.U. Kulkarni 
Ganesh Subramanian Govindaraju T H Ila Hemalatha Balaram James P. Clement Chelliah 
Jayanta Haldar K. B. Sinha K.S. Narayan Kanishka Biswas Kaustuv Sanyal 
Kavita Jain Krishnan V.Kundu Tapas K.M. R. S. Rao Maneesha Inamdar 
Meheboob Alam Meher K. Prakash Namita Surolia Narasimha Roddam Rajesh Ganapathy 
Rama Govindarajan Ranjan Datta Ranjani Viswanatha Ravi Manjithaya S. N. Bhat 
Santosh Ansumali Santosh Ansumali Sarit S. Agasti Sebastian C Peter Sheeba Vasu 
Shivaprasad S. M.Shobhana Narasimhan Sreenivas K. R.Sridhar Rajaram Srikanth Sastry 
Subi Jacob George Subir K. Das Sundaresan A.Swapan Pati Tapas Kumar Maji 
Udaykumar Ranga Umesh V. Waghmare Valdiya K. S.Vidhyadhiraja N. S.Vidya T. N. C. 

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  1. Karteek K. Bejagam , RC Remsing , Michael L. Klein , and S. Balasubramanian, Understanding the self-assembly of amino ester-based benzene-1, 3, 5-tricarboxamides using molecular dynamics simulations, Physical Chemistry Chemical Physics (2016). In Press.

  2. P Ray, S Bonakala, S Balasubramanian, Modelling adsorption in fluorinated TKL MOFs, Molecular Simulation (2016). In Press.

  3. P. Kanoo, R. Haldar, S. K. Reddy, A. Hazra, S. Bonakala, R. Matsuda, S. Kitagawa, S. Balasubramanian, T. K. Maji, Crystal Dynamics in Multi‐stimuli‐Responsive Entangled Metal–Organic Frameworks, Chemistry A Europian Journal 22, 15864 - 15873 (2016).

  4. Sudip Das, Tarak Karmakar and S. Balasubramanian, Molecular Mechanism Behind Solvent Concentration-Dependent Optimal Activity of Thermomyces lanuginosus Lipase in a Biocompatible Ionic Liquid: Interfacial Activation Through Arginine Switch, Journal of Physical Chemistry B 120, 11720 - 11732 (2016).

  5. Tarak Karmakar and S. Balasubramanian, Molecular Dynamics and Free Energy Simulations of Phenylacetate and CO2 Release from AMDase and its G74C/C188S Mutant: A Possible Rationale for the Reduced Activity of the Latter, Journal of Physical Chemistry B 120, 11644 - 11653 (2016).

  6. Anirban Mondal and S. Balasubramanian, Proton Hopping Mechanisms in a Protic Organic Ionic Plastic Crystal (Weblink), Journal of Physical Chemistry C 120, 22903 - 22909 (2016).

  7. S. Roy, Tarak Karmakar, L. K. Nagappa, S. Balasubramanian, H. Balaram, Role of W181 in Modulating Kinetic Properties of Plasmodium falciparum Hypoxanthine Guanine Xanthine Phosphoribosyltransferase, Proteins: Structure, Function, and Bioinformatics 84, 1658 - 1669 (2016).

  8. Tarak Karmakar, S. Roy, H. Balaram, M. K. Prakash, S. Balasubramanian, Product Release Pathways in Human and Plasmodium falciparum Phosphoribosyltransferase, Journal of Chemical Information and Modeling 56, 1528 - 1538 (2016).

  9. Anirban Mondal and S. Balasubramanian, Understanding SO2 Capture by Ionic Liquids (Weblink), Journal of Physical Chemistry B 120, 4457 - 4466 (2016).

  10. A Hazra, S. Bonakala, Karteek K. Bejagam, S. Balasubramanian and T. K. Maji, Host-Guest [2+2] Cycloaddition Reaction: Postsynthetic Modulation of CO2 Selectivity and Magnetic Properties in a Bimodal Metal-Organic Framework (Weblink), Chemistry A Europian Journal 22, 7792 - 7799 (2016).

  11. N. Sikdar, S. Bonakala, R. Haldar, S. Balasubramanian and T. K. Maji, Dynamic Entangled Porous Framework for Hydrocarbon (C2-C3) Storage, CO2 Capture and Separation (Weblink), Chemistry A Europian Journal 22, 6059 - 6070 (2016).

  12. S. Bonakala and S. Balasubramanian, Structure-Property Relationships in Amorphous Microporous Polymers (Weblink), Journal of Physical Chemistry B 120, 557 - 565 (2016).

  13. Anirban Mondal, Anurag P. Sunda and S. Balasubramanian, Thermal Phase Behavior and Ion Hopping in 1,2,4-Triazolium Perfluorobutanesulfonate Protic Organic Ionic Plastic Crystal (Weblink), Physical Chemistry Chemical Physics 18, 2047 - 2053 (2016).

  14. Tarak Karmakar, S. Roy, H. Balaram, S. Balasubramanian, Structural and Dynamical Correlations in PfHGXPRT Oligomers: A Molecular Dynamics Simulation Study, J. Biomol. Struct. Dyn. 34, 1590 - 1605 (2016).

  15. Karteek K. Bejagam, C. H. Kulkarni, S. J. George, S. Balasubramanian, External Electric Field Reverses Helical Handedness of a Supramolecular Columnar Stack (Weblink), Chemical Communications 51, 16049 - 16052 (2015).

  16. B. Narayan, Karteek K. Bejagam, S. Balasubramanian and S. J. George, Autoresolution of Segregated and Mixed p-n Stacks via Stereoselective Supramolecular Polymerization in Solution(Weblink), Angew. Chem. Int. Ed. 54, 13053 - 13057 (2015).

  17. S. Bonakala and S. Balasubramanian, Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture(Weblink), J. Chem. Sci. 127, 1687 - 1699 (2015).

  18. Anirban Mondal and S. Balasubramanian, A Refined All-Atom Potential for Imidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide and Thiocyanate Anions (Weblink), Journal of Physical Chemistry B 119, 11041 - 11051 (2015).

  19. Karteek K. Bejagam and S. Balasubramanian, Supramolecular Polymerization: A Coarse Grained Molecular Dynamics Study (Weblink), Journal of Physical Chemistry B 119, 5738 - 5746 (2015).

  20. Sourav Roy, Tarak Karmakar, V. S. P. Rao, L. K. Nagappa, S. Balasubramanian and H. Balaram, Slow Ligand Induced Conformational Switch Increases Catalytic Rate in Plasmodium falciparum Hypoxanthine Guanine Xanthine Phospho-ribosyltransferase (Weblink), Molecular BioSystems 11, 1410 - 1424 (2015).

  21. C. H. Kulkarni, Karteek K. Bejagam, Satyaprasad P Senanayak, K S Narayan, S. Balasubramanian and S. J. George, Dipole Moment Driven Cooperative Supramolecular Polymerization (Weblink), Journal of the American Chemical Society 137, 3924 - 3932 (2015).

  22. Anirban Mondal and S. Balasubramanian, Vibrational Signatures of Cation-Anion Hydrogen Bonding in Ionic Liquids: A Periodic Density Functional Theory and Molecular Dynamics Study (Weblink), Journal of Physical Chemistry B 119, 1994 - 2002 (2015).

  23. Anurag P. Sunda, Anirban Mondal, S. Balasubramanian, Atomistic Simulations of Ammonium-based Protic Ionic Liquids: Steric Effects on Structure, Low Frequency Vibrational Modes and Electrical Conductivity (Weblink), Physical Chemistry Chemical Physics 17, 4625 - 4633 (2015).

  24. R. S. Payal, Karteek K. Bejagam, Anirban Mondal, and S. Balasubramanian, Dissolution of Cellulose in Room Temperature Ionic Liquids: Anion Dependence (Weblink), Journal of Physical Chemistry B 119, 1654 - 1659 (2015).

  25. V. M. Suresh , S. Bonakala , S. Roy , S. Balasubramanian , and T. K. Maji, Synthesis, Characterization and Modeling of a Functional Conjugated Microporous Polymer: CO2 Storage and Light-Harvesting (Weblink), Journal of Physical Chemistry C 118, 24369 - 24376 (2014).

  26. Tarak Karmakar and S. Balasubramanian, Elucidating the Interaction of H2O2 with Polar Aminoacids - Quantum Chemical Calculations (Weblink), Chemical Physics Letters 613, 5 - 9 (2014).

  27. R. S. Payal and S. Balasubramanian, Dissolution of cellulose in ionic liquids: an ab-initio molecular dynamics simulation study (Weblink), Physical Chemistry Chemical Physics 16, 17458 - 17465 (2014).

  28. C. H. Kulkarni, G. Periyasamy, S. Balasubramanian and S. J. George, Charge-Transfer Complexation Between Naphthalene Diimides and Aromatic Solvents (Weblink), Physical Chemistry Chemical Physics 16, 14661 - 14664 (2014).

  29. Anirban Mondal and S. Balasubramanian, A Molecular Dynamics Study of Collective Transport Properties of Imidazolium Based Room Temperature Ionic Liquids (Weblink), Journal of Chemical & Engineering Data 59, 3061 - 3068 (2014).

  30. Karteek K. Bejagam , Giacomo Fiorin , Michael L. Klein , and S. Balasubramanian, Supramolecular Polymerization of Benzene-1,3,5-tricarboxamide: A Molecular Dynamics Simulation Study (Weblink), Journal of Physical Chemistry B 118, 5218 - 5228 (2014).

  31. R. Haldar, S. Bonakala, P. Kanoo , S. Balasubramanian and T. K. Maji, Two 3D metal-organic frameworks of Cd(II): Modulation of structures and porous properties based on linker functionalities (Weblink), CrystEngComm 16, 4877 - 4885 (2014).

  32. V. M. Suresh, S. Bonakala, H. S. Atreya, S. Balasubramanian and T. K. Maji, Amide Functionalized Microporous Organic Polymer (Am-MOP) for Selective CO2 Sorption and Catalysis (Weblink), ACS Applied Materials & Interfaces 6, 4630 - 4637 (2014).

  33. R. Haldar, S. K. Reddy, V. M. Suresh, S. Mohapatra, S. Balasubramanian, T. K. Maji, Flexible and Rigid Amine-Functionalized Microporous Frameworks Based on Different Secondary Building Units: Supramolecular Isomerism, Selective CO2 Capture, and Catalysis (Weblink), Chemistry - A European Journal 20, 4347 - 4356 (2014).

  34. Anirban Mondal and S. Balasubramanian, Intermolecular Structure in tri-n-butyl phosphate/n-octane Mixtures: A Molecular Dynamics Simulation Study (Weblink), Current Science 106, 1235 - 1242 (2014).

  35. R. S. Payal and S. Balasubramanian, Effect of Cation Symmetry on the Organization of Ionic Liquids Near a Charged Mica Surface (Weblink), Journal of Physics: Condensed Matter 26, 284101 (2014).

  36. Anirban Mondal and S. Balasubramanian, Quantitative Prediction of Physical Properties of Imidazolium based Room Temperature Ionic Liquids Through Determination of Condensed Phase Site Charges: A Refined Force Field (Weblink), Journal of Physical Chemistry B 118, 3409 - 3422 (2014).

  37. Sandeep K Reddy and S. Balasubramanian, Carbonic acid: molecule, crystal and aqueous solution (Feature Article) (Weblink), Chemical Communications 50, 503 - 514 (2014).

  38. R. S. Payal and S Balasubramanian, Homogenous Mixing of Ionic Liquids: Molecular Dynamics Simulations (Weblink), Physical Chemistry Chemical Physics 15, 21077 - 21083 (2013).

  39. Tarak Karmakar, G. Periyasamy and S. Balasubramanian, CO2 Migration Pathways in Oxalate Decarboxylase and Clues to its Active Site (Weblink), Journal of Physical Chemistry B 117, 12451 - 12460 (2013).

  40. A Hazra, S Bonakala, SK Reddy, S Balasubramanian, TK Maji, Effect of Pillar Modules and Their Stoichiometry in 3D Porous Frameworks of Zn (II) with [Fe (CN)6]3–: High CO2/N2 and CO2/CH4 Selectivity (Weblink), Inorganic Chemistry 52, 11385 - 11397 (2013).

  41. C.H. Kulkarni, S. Balasubramanian and S.J. George, What Molecular Features Govern the Mechanism of Supramolecular Polymerization? (Weblink), ChemPhysChem 14, 661 - 673 (2013).

  42. Ralf Ludwig, Edward Maginn, Sundaram Balasubramanian, Ionic Liquids: The Fundamentals and Forces Driving Their Rise (Editorial) (Weblink), ChemPhysChem 13, 1603 (2012).

  43. Sandeep K Reddy and S. Balasubramanian, Liquid Dimethyl Carbonate: A Quantum Chemical and Molecular Dynamics Study (Weblink), Journal of Physical Chemistry B 116, 14892 - 14902 (2012).

  44. Prakash Kanoo, Sandeep K Reddy, Gayatri Kumari, Ritesh Haldar, Chandrabhas Narayana, S. Balasubramanian and Tapas K Maji, Unusual Room Temperature CO2 Uptake in a Fluoro-Functionalized   MOF: Insights from Raman Spectroscopy and Theoretical Studies (Weblink), Chemical Communications 48, 8487 - 8489 (2012).

  45. Kanchan Singh, S. Balasubramanian and B.E. Amitha Rani, Computational and Experimental Studies of Molecularly Imprinted Polymers for Organochlorine Pesticides Heptachlor and DDT (Weblink)  , Current Analytical Chemistry 8, 562 - 568 (2012).

  46. R.S. Payal, S. Balasubramanian, I. Rudra, K. Tandon, I. Mahlke, D. Doyle, and R. Cracknell, Shear viscosity of linear alkanes through molecular   simulations: Quantitative tests for n-decane and n-hexadecane (Weblink)  , Molecular Simulation 38, 1234 - 1241 (2012).

  47. K. Jayaramulu, Sandeep K Reddy, A. Hazra, S. Balasubramanian and T.K. Maji, Three-Dimensional Metal–Organic Framework with Highly Polar Pore Surface: H2 and CO2 Storage Characteristics (Weblink), Inorganic Chemistry 51, 7103 - 7111 (2012).

  48. R.S. Payal and S. Balasubramanian, Dynamic Atomic Force Microscopy for Ionic Liquids: Massless Model Shows the Way (Highlights) (Weblink), ChemPhysChem 13, 3085 - 3086 (2012).

  49. R.S. Payal and S. Balasubramanian, Orientational ordering of ionic liquids near a charged mica surface (Weblink), ChemPhysChem 13, 1764 - 1771 (2012).

  50. Sandeep K Reddy, Chidambar H Kulkarni and S. Balasubramanian, Vibrational Spectra of Linear Oligomers of Carbonic Acid: A Quantum Chemical Study (Weblink), Journal of Physical Chemistry A 116, 1638 - 1647 (2012).

  51. R.S. Payal, R. Bharath, G. Periyasamy and S. Balasubramanian, Density Functional Theory Investigations on the Structure and Dissolution Mechanisms for Cellobiose and Xylan in an Ionic Liquid: Gas Phase and Cluster Calculations (Weblink), Journal of Physical Chemistry B 116, 833 - 840 (2012).

  52. Chidambar H Kulkarni, Sandeep K Reddy, Subi J George and S. Balasubramanian, Cooperativity in the Stacking of Benzene-1,3,5-tricarboxamide: The role of dispersion (Weblink), Chemical Physics Letters 515, 226 - 230 (2011).

  53. S.K. Reddy, C.H. Kulkarni and S. Balasubramanian, Theoretical investigations of candidate crystal structures for β-carbonic acid (Weblink), Journal of Chemical Physics 134, 124511 (2011).

  54. S.S. Sarangi, S.K. Reddy and S. Balasubramanian, Low-Frequency Vibrational Modes of Room Temperature Ionic Liquids, Journal of Physical Chemistry B 115, 1874 - 1880 (2011).

  55. S.S. Sarangi, S.G. Raju and S. Balasubramanian, Molecular dynamics simulations of ionic liquid-vapour interfaces: Effect of cation symmetry on structure at the interface, Physical Chemistry Chemical Physics 13, 2714 - 2722 (2011).

  56. H.A. Karimi-Varzaneh, F. Müller-Plathe, S. Balasubramanian and P. Carbone, Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model, Physical Chemistry Chemical Physics 12, 4714 - 4724 (2010).

  57. S.G. Raju and S. Balasubramanian, Molecular dynamics simulation of model room temperature  ionic liquids with divalent anions, Indian Journal of Chemistry A 49, 721 - 726 (2010).

  58. S.G. Raju and S. Balasubramanian, Role of Cation Symmetry in Intermolecular Structure and Dynamics of Room Temperature Ionic Liquids: Simulation Studies, Journal of Physical Chemistry B 114, 6455 - 6463 (2010).

  59. S.S. Sarangi, W. Zhao, F. Muller-Plathe, S. Balasubramanian, Correlation between dynamic heterogeneity and local structure in a room-temperature ionic liquid. A molecular dynamics study  of [bmim][PF6]  , ChemPhysChem 11, 2001 - 2010 (2010).

  60. W. Zhao, F. Leroy, B. Heggen, S. Zahn, B. Kirchner, S. Balasubramanian and F. Muller-Plathe, Are there stable ion-pairs in room-temperature ionic liquids? Molecular dynamics simulations of 1-n-butyl 3-methylimidazolium hexafluorophosphate [bmim][PF6]?, Journal of the American Chemical Society 131, 15825 - 15833 (2009).

  61. S. Balasubramanian, A. Kohlmeyer, and M.L. Klein, Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections, Journal of Chemical Physics 131, 144506 - 99999 (2009).

  62. S.S. Sarangi, B.L. Bhargava and S. Balasubramanian, Nanoclusters of room temperature ionic liquids: A molecular dynamics simulation study, Physical Chemistry Chemical Physics 11, 8745 - 8751 (2009).

  63. S.G. Raju and S. Balasubramanian, Emergence of nanoscale order in room temperature ionic liquids: Simulation of symmetric 1,3-didecylimidazolium hexafluorophosphate, Journal of Materials Chemistry 19, 4343 - 4347 (2009).

  64. M. Saharay and S. Balasubramanian, Ab initio molecular dynamics investigations of structural, electronic and dynamical properties of water in supercritical carbon dioxide  , Indian Journal of Physics 83, 13 - 29 (2009).

  65. S.G. Raju and S. Balasubramanian, Aqueous Solution of [bmim][PF6]: Ion and Solvent Effects on Structure and Dynamics, Journal of Physical Chemistry B 113, 4799 - 4806 (2009).

  66. S.G. Raju and S. Balasubramanian, Intermolecular correlations in an ionic liquid under shear, Journal of Physics: Condensed Matter 21, 035105 (2009).

  67. B. L. Bhargava, M. L. Klein and S. Balasubramanian, Structural Correlations and Charge Ordering in a Room Temperature Ionic Liquid: The case of [bmim][PF6], ChemPhysChem (Communication) 9, 67 - 70 (2008).

  68. B. L. Bhargava, A.C. Krishna and S. Balasubramanian, Molecular dynamics simulation studies of CO2-[bmim][PF6] solutions: Effect of CO2 concentration, AIChE Journal 54, 2971 - 2978 (2008).

  69. B. L. Bhargava, M. Saharay and S. Balasubramanian, Ab initio studies on [bmim][PF6]-CO2 mixture and CO2 clusters, Bulletin of Materials Science 31, 327 - 334 (2008).

  70. B. L. Bhargava, S. Balasubramanian and M. L. Klein, Modelling Room Temperature Ionic Liquids, Chemical Communications 3339 - 3351 (2008).

  71. B. L. Bhargava and S. Balasubramanian, Ab Initio Molecular Dynamics Simulation Studies of 1-ethyl-3-methylimidazolium fluoride - hydrogen fluoride mixture, Journal of Physical Chemistry B 112, 7566 - 7573 (2008).

  72. W. Zhao, F. Leroy, S. Balasubramanian and F. Muller-Plathe, The shear viscosity of the ionic liquid 1-n-butyl,3-methylimidazolium hexafluorophosphate [bmim][PF6] computed by reverse non-equilibrium molecular dynamics, Journal of Physical Chemistry B 112, 8129 - 8133 (2008).

  73. B. L. Bhargava, R. Devane, M. L. Klein and S. Balasubramanian, Nanoscale Organization in Room Temperature Ionic Liquids: A Coarse Grained Molecular Dynamics Simulation Study, Soft Matter 3, 1395 - 1400 (2007).

  74. B. L. Bhargava and S. Balasubramanian, Probing Anion-Carbon dioxide Interactions in Room Temperature Ionic Liquids: Gas Phase Cluster Calculations, Chemical Physics Letters 444, 242 - 246 (2007).

  75. B. L. Bhargava and S. Balasubramanian, A refined potential model for atomistic simulations of an ionic liquid, [bmim][PF6], Journal of Chemical Physics 127, 114510 (2007).

  76. B. L. Bhargava and S. Balasubramanian, Insights into the Structure and Dynamics of a Room Temperature Ionic Liquid: Ab Initio Molecular Dynamics Simulation Studies of [bmim][PF6] and the [bmim][PF6] - CO2 Mixture, Journal of Physical Chemistry B 111, 4477 - 4487 (2007).

  77. M. Saharay and S. Balasubramanian, Intermolecular Structure and Dynamics in Supercritical Carbon dioxide with Pressure: An Ab Initio Molecular Dynamics Study, Journal of Physical Chemistry B 111, 387 - 392 (2007).

  78. E. Sloutskin, R. M. Lynden-Bell, S. Balasubramanian and M. Deutsch, The surface structure of ionic liquids: Comparing simulations with x-ray measurements, Journal of Chemical Physics 125, 174715 (2006).

  79. B. L. Bhargava and S. Balasubramanian, Layering at an Ionic Liquid-Vapor Interface: A Molecular Dynamics Simulation Study of [bmim][PF6], Journal of the American Chemical Society 128, 10073 - 10078 (2006).

  80. M. Saharay and S. Balasubramanian, Electron Donor-Acceptor Interactions in Ethanol-CO2 Mixtures: An Ab Initio Molecular Dynamics Study of Supercritical Carbon dioxide, Journal of Physical Chemistry B 110, 3782 - 3790 (2006).

  81. B. L. Bhargava and S. Balasubramanian, Intermolecular structure and dynamics in an ionic liquid: A Car-Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride, Chemical Physics Letters 417, 486 - 491 (2006).

  82. B. L. Bhargava and S. Balasubramanian, Dynamics in a room temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride, Journal of Chemical Physics 123, 144505 (2005).

  83. S. Pal, S. Chakraborty, S. M. Bhattacharyya, S. Bandyopadhyay, S. Balasubramanaian and B. Bagchi, Water dynamics at the surface of proteins and micelles: Understanding the fast and the slow components, Proceedings of IXth International Symposium On the Properties Of Water CRC Press (2005).

  84. S. Pal, B. Bagchi and S. Balasubramanian, Hydration Layer of a Cationic Micelle, C10TAB: Structure, Rigidity, Slow Reorientation, Hydrogen Bond Lifetime and Solvation Dynamics, Journal of Physical Chemistry B 109, 12879 - 12890 (2005).

  85. M. Krishnan and S. Balasubramanian, Phase Behaviour of Ultrathin Crystalline n-Heptane Films on Graphite: An Atomistic Simulation Study, Physical Chemistry Chemical Physics 7, 2044 - 2052 (2005).

  86. S. Bandyopadhyay, S. Chakraborty, S. Balasubramanian and B. Bagchi, Sensitivity of Polar Solvation Dynamics to the Secondary Structures of Aqueous Proteins and the Role of Surface Exposure of the Probe, Journal of the American Chemical Society 127, 4071 - 4075 (2005).

  87. M. Krishnan and S. Balasubramanian, n-Heptane under Pressure: Structure and Dynamics from Molecular Simulations, Journal of Physical Chemistry B 109, 1936 - 1946 (2005).

  88. M. Saharay and S. Balasubramanian, Enhanced Molecular Multipole Moments and Solvent Structure in Supercritical Carbon dioxide, ChemPhysChem 5, 1442 - 1445 (2004).

  89. S. Bandyopadhyay, S. Chakraborty, S. Balasubramanian, S. Pal and B. Bagchi, Atomistic simulation study of the coupled motion of amino acid residues and water molecules around protein HP-36 : Fluctuations at and around the active sites, Journal of Physical Chemistry B 108, 12608 - 12616 (2004).

  90. S. Pal, S. Bandyopadhyay, S. Balasubramanian and B. Bagchi, Dynamics of water at surface of complex systems: Study of aqueous micelles and proteins, in Femtochemistry and Femtobiology: Ultrafast Events in Molecular Science,Ed. M.M. Martin and J.T. Hynes, Elsevier 213 - 220 (2004).

  91. M. Saharay and S. Balasubramanian, Ab initio molecular dynamics study of supercritical carbon dioxide, Journal of Chemical Physics 120, 9694 - 9702 (2004).

  92. M. Krishnan and S. Balasubramanian, Order-disorder transitions and melting in a helical polymer crystal: Molecular dynamics calculations of model poly(ethylene oxide), Chemical Physics Letters 385, 351 - 356 (2004).

  93. S. Pal, S. Balasubramanian and B. Bagchi, Anomalous Dielectric Relaxation of Water Molecules at the Surface of an Aqueous Micelle, Journal of Chemical Physics 120, 1912 - 1920 (2004).

  94. S. Balasubramanian, S. Pal and B. Bagchi, Evidence for bound and free water species in the hydration shell of an aqueous micelle, Current Science 84, 428 - 430 (2003).

  95. M. Krishnan, S. Balasubramanian and S. Clarke, An atomistic simulation study of a solid monolayer and trilayer of n-hexane on graphite, Journal of Chemical Physics 118, 5082 - 5086 (2003).

  96. M. Krishnan, S. Balasubramanian and S. Clarke, Structure of solid monolayers and multilayers of n-hexane on graphite, Proceedings of Indian Academy of Sciences (Chemical Sciences) 115, 663 - 677 (2003).

  97. S. Balasubramanian, S. Bandyopadhyay, S. Pal and B. Bagchi, Dynamics of Water at the Interface of A Small Protein, Enterotoxin, Current Science 85, 1571 - 1578 (2003).

  98. M. Krishnan and S. Balasubramanian, Vibrational dynamics of solid poly(ethylene oxide), Physical Review B 68, 064304 (2003).

  99. S. Pal, S. Balasubramanian and B. Bagchi, Dynamics of Bound and Free Water in an Aqueous Micellar Solution : Analysis of the Lifetime and Vibrational Frequencies of Hydrogen Bonds at a Complex Interface, Physical Review E 67, 061502 (2003).

  100. S. Pal, S. Balasubramanian and B. Bagchi, Identity, Energy and Environment of Interfacial Water Molecules in a Micellar Solution, Journal of Physical Chemistry B 107, 5194 - 5202 (2003).

  101. S. Balasubramanian, S. Pal and B. Bagchi, Hydrogen bond dynamics near a micellar surface: Origin of the universal slow relaxation at complex aqueous interfaces, Physical Review Letters 89, 115505 (2002).

  102. M. D. Khandkar and S. Balasubramanian, Argon multilayers on a corrugated surface: Effect of coverage on structure, Chemical Physics Letters 362, 138 - 144 (2002).

  103. S. Pal, S. Balasubramanian and B. Bagchi, Temperature dependence of water dynamics at an aqueous micellar surface: atomistic molecular dynamics simulation studies of a complex system, Journal of Chemical Physics 117, 2852 - 2859 (2002).

  104. S. Balasubramanian, S. Pal and B. Bagchi, Dynamics of water molecules at the surface of an aqueous micelle: An atomistic molecular dynamics simulation study of a complex system, Current Science 82, 845 - 854 (2002).

  105. S. Balasubramanian and B. Bagchi, Slow orientational dynamics of water molecules at a micellar surface, Journal of Physical Chemistry B 106, 3668 - 3672 (2002).

  106. S. Balasubramanian and B. Bagchi, Slow solvation dynamics near an aqueous micellar surface, Journal of Physical Chemistry B 105, 12529 - 12533 (2001).

  107. M. Krishnan, A. Verma and S. Balasubramanian, Computer simulation study of water using a fluctuating charge model, Proceedings of the Indian Academy of Sciences (Chemical Sciences) 113, 579 - 590 (2001).

  108. S. Balasubramanian and C.J. Mundy, Calculation of friction coefficient of a solid-liquid interface via a non-equilibrium molecular dynamics simulation, Bulletin of Materials Science 22, 873 - 876 (1999).

  109. C. J. Mundy, S. Balasubramanian, K. Bagchi, M. E. Tuckerman, G. J. Martyna and M. L. Klein, Non-equilibrium molecular dynamics, Reviews in Computational Chemistry 14, 291 - 398 (1999).

  110. S. Balasubramanian, C. J. Mundy and M. L. Klein, Trimethylaluminum: A computer study of the condensed phases and the gas dimer, Journal of Physical Chemistry B 102, 10136 - 10141 (1998).

  111. K. Bagchi, S. Balasubramanian and M. L. Klein, The effects of pressure on structural and dynamical properties of associated liquids: Molecular dynamics calculations for the extended simple point charge model of water, Journal of Chemical Physics 107, 8561 - 8567 (1997).

  112. C. J. Mundy, S. Balasubramanian and M. L. Klein, Computation of the hydrodynamic boundary parameters of a confined fluid via non-equilibrium molecular dynamics, Physica A 240, 305 - 314 (1997).

  113. M. E. Tuckerman, C. J. Mundy, S. Balasubramanian and M. L. Klein, Modified nonequilibrium molecular dynamics for fluid flows with energy conservation, Journal of Chemical Physics 106, 5615 - 5621 (1997). ,

    Response to Comment
    Journal of Chemical Physics 108, 4353-4354 (1998). PDF (92 kB)



  114. C. J. Mundy, S. Balasubramanian, K. Bagchi, M. L. Klein and J. I. Siepmann, Equilibrium and non-equilibrium simulation studies of fluid alkanes in bulk and at interfaces, Faraday Discussions 104, 17 - 36 (1997).

  115. S. Balasubramanian, C.J. Mundy and M. L. Klein, Shear viscosity of polar fluids: Molecular dynamics calculations of water, Journal of Chemical Physics 105, 11190 - 11195 (1996).

  116. K. Bagchi, S. Balasubramanian, C.J. Mundy and M. L. Klein, Profile unbiased thermostat with dynamical streaming velocities, Journal of Chemical Physics 105, 11183 - 11189 (1996).

  117. C.J. Mundy, S. Balasubramanian and M. L. Klein, Hydrodynamic boundary conditions for confined fluids via a non-equilibrium molecular dynamics simulation, Journal of Chemical Physics 105, 3211 - 3214 (1996).

  118. S. Balasubramanian, M. L. Klein and J. I. Siepmann, Simulation studies of ultrathin films of linear and branched alkanes on a metal substrate, Journal of Physical Chemistry 100, 11960 - 11963 (1996).

  119. S. Balasubramanian, M. L. Klein and J. I. Siepmann, Monte Carlo investigations of hexadecane films on a metal substrate, Journal of Chemical Physics 103, 3184 - 3195 (1995).

  120. K.J. Rao and S. Balasubramanian, Glass science: In continuing search of models, Perspectives in Solid State Chemistry 389 - 405 (1995).

  121. S. Balasubramanian and K. J. Rao, A molecular dynamics study of the mixed alkali effect in silicate glasses, Journal of Non-Crystalline Solids 181, 157 - 174 (1995).

  122. S. Balasubramanian and K. J. Rao, A molecular dynamics study of atomic correlations in glassy B2S3, Journal of Physical Chemistry 98, 9216 - 9221 (1994).

  123. S. Balasubramanian and K. J. Rao, Molecular dynamics investigation of structure and transport in the K2O-2SiO2 system using a partial charge based model potential, Journal of Physical Chemistry 98, 10871 - 10880 (1994).

  124. K. J. Rao, S. Balasubramanian and K. V. Damodaran, A molecular dynamics investigation of the structures and mixed alkali effect in sulfate glasses, Journal of Solid State Chemistry 106, 174 - 183 (1993).

  125. S. Balasubramanian and K. J. Rao, Preferential paths in alkali ion migration and the mixed alkali effect in silicate glasses, Journal of Physical Chemistry 97, 8835 - 8838 (1993).

  126. S. Balasubramanian, K. V. Damodaran and K. J. Rao, A molecular dynamics study of amorphous selenium, Chemical Physics 166, 131 - 137 (1992).

  127. S. Balasubramanian and K. J. Rao, Electronegativities of constituent atoms and Tc of superconductors, Solid State Communications 71, 979 - 982 (1989).

  128. P. Ayyub, S. Balasubramanian, P. Guptasarma, A. K. Rajarajan, V. Manivannan, L.C. Gupta, M. S. Multani and R. Vijayaraghavan, Superconductivity in TmBa2 Cu3O9-x, Journal of Physics C 20, 621 - 626 (1987).

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