Publication Journal

1.  R.S. Payal and S. Balasubramanian,  Orientational ordering of ionic liquids near a charged mica surface, ChemPhysChem,  (2012). In Press.

2.  Sandeep K Reddy, Chidambar H Kulkarni and S. Balasubramanian,  Vibrational Spectra of Linear Oligomers of Carbonic Acid: A Quantum Chemical Study, Journal of Physical Chemistry A,  (2012). In Press.

3.  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, Journal of Physical Chemistry B,  (2012). In Press.

4.  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, Chemical Physics Letters,  515, 226 - 230 (2011).

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

6.  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).

7.  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).

8.  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).

9.  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).

10.  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).

11.  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).

12.  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).

13.  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).

14.  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).

15.  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).

16.  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).

17.  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).

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

19.  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).

20.  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).

21.  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).

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

23.  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).

24.  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).

25.  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).

26.  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).

27.  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).

28.  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).

29.  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).

30.  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).

31.  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).

32.  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).

33.  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).

34.  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).

35.  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).

36.  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).

37.  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).

38.  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).

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

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

41.  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).

42.  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).

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

44.  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).

45.  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).

46.  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).

47.  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).

48.  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).

49.  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).

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

51.  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).

52.  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).

53.  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).

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

55.  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).

56.  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).

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

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

59.  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).

60.  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).

61.  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).

62.  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).

63.  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).

64.  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).

65.  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)

66.  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).

67.  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).

68.  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).

69.  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).

70.  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).

71.  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).

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

73.  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).

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

75.  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).

76.  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).

77.  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).

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

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

80.  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).