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Research Publications

2024 

2023

  • Liquid-Vapor Interface of Aqueous Ethylene Glycol Solutions: A Molecular Dynamics Study, A. Gaur and S. Balasubramanian, Langmuir, 40, 230-240 (2023). 

  • Lipase A from Bacillus subtilis: Substrate Binding, Conformational Dynamics, and Signatures of a Lid, S. Behera and S. Balasubramanian, Journal of Chemical Information and Modeling, 63, 7545-7556 (2023). 

  • Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials, N.V.S. Avula, M.L. Klein and S. Balasubramanian, Journal of Physical Chemistry Letters, 14, 9500-9507 (2023). 

  • Supramolecular Polymerization of a Pyrene-substituted Diamide and its Ensemble of Kinetically Trapped Configurations, S.V.K. Kompella,  and S. Balasubramanian, Angewandte Chemie International Edition in English, e202310727 (2023). DOI: 10.1002/anie.202310727.  

  • Conformer Selection Upon Dilution with Water: The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations, A. Gaur, and S. Balasubramanian, ChemistryOpen 12, e202200132 (2023).  

  • Structurally Induced Chirality of an Achiral Chromophore on Self-Assembled Nanofibers: A Twist Makes It Chiral, S.M. Somasundaran, S.V.K. Kompella, T.M. Nila Mohan, S. Das, A.A. Vahid, V. Vijayan, S. Balasubramanian, and K.G. Thomas, ACS Nano, 17, 11054-11069 (2023).  

  • Revisiting the burden borne by fumarase: enzymatic hydration of an olefin, A. Bellur, S. Das, V. Jayaraman, S. Behera, A. Suryavanshi, S. Balasubramanian, P. Balaram, G. Jindal, and H. Balaram, Biochemistry, 62, 476-493 (2023).  

  • Noncovalent interaction guided selectivity of haloaromatic isomers in a flexible porous coordination polymer, R. Jena, S. Laha, N. Dwarkanath, A. Hazra, R. Haldar, S. Balasubramanian, and T.K. Maji, Chemical Science, 14, 12321-12330 (2023). 

2022​

  • Building robust machine learning models for small chemical science data: the case of shear viscosity of fluids, N.V.S. Avula, S.K. Veesam, S. Behera, and S. Balasubramanian, Machine Learning: Science and Technology 3, 045032 (2022). 

  • Gate Opening without Volume Change Triggers Cooperative Gas Interactions, Underpins an Isotherm Step in Metal–Organic Frameworks, N. Dwarkanath, and S. Balasubramanian, Inorganic Chemistry 61, 10810-10821 (2022).  

  • Insights into substrate behavior in a solvent-free protein liquid to rationalize its reduced catalytic rate, S. Behera, and S. Balasubramanian, RSC Advances, 12, 11896-11905 (2022).  

  • Molecular simulations explain the exceptional thermal stability, solvent tolerance and solubility of protein–polymer surfactant bioconjugates in ionic liquids, S. Behera, and S. Balasubramanian, Physical Chemistry Chemical Physics, 24, 21904-21915 (2022).  

  • Tailoring a robust Al-MOF for trapping C2H6 and C2H2 towards efficient C2H4 purification from quaternary mixtures, S. Laha, N. Dwarkanath, A. Sharma, D. Rambabu, S. Balasubramanian, and T.K. Maji, Chemical Science, 13, 7172-7180 (2022).  

  • Two for one: propylene carbonate co-solvent for high performance aqueous zinc-ion batteries–remedies for persistent issues at both electrodes, B. Kakoty, R. Vengarathody, S. Mukherji, V. Ahuja, A. Joseph, C. Narayana, S. Balasubramanian, P. Senguttuvan,  Journal of Materials Chemistry A, 10, 12597-12607 (2022).  

  • Liquid ethylene glycol: prediction of physical properties, conformer population and interfacial enrichment with a refined non-polarizable force field. A. Gaur, and S. Balasubramanian, Physical Chemistry Chemical Physics, 24, 10985-10992 (2022).  

2021​

  • Structural basis for the hyperthermostability of an archaeal enzyme induced by succinimide formation, A.V. Dongre, S. Das, A. Bellur, S. Kumar, A.  Chandrashekarmath, T. Karmakar, P. Balaram, S. Balasubramanian and H. Balaram, Biophysical Journal, 120, 3732-3746 (2021).  

  • A dynamic chemical clip in supramolecular framework for sorting alkylaromatic isomers using thermodynamic and kinetic preferences, S.  Laha, R. Haldar, N. Dwarkanath, S. Bonakala, A. Sharma, A. Hazra, S. Balasubramanian and T.K. Maji, Angewandte Chemie International Edition, 60, 19921-19927 (2021).  

  • Efficient Parametrization of Force Field for the Quantitative Prediction of the Physical Properties of Ionic Liquid Electrolytes, N.V.S. Avula, A. Karmakar, R. Kumar, and S. Balasubramanian, Journal of Chemical Theory and Computation, 17, 4274-4290 (2021).  

  • Fluorocarbon-Functionalized Superhydrophobic Metal–Organic Framework: Enhanced CO2 Uptake via Photoinduced Postsynthetic Modification, A. Hazra, S. Bonakala, S.A. Adalikwu, S. Balasubramanian, and T.K. Maji, Inorganic Chemistry, 60, 3823-3833 (2021).  

  • Thermally activated dynamic gating underlies higher gas adsorption at higher temperatures in metal–organic frameworks, A. Sharma, N. Dwarkanath, and S. Balasubramanian, Journal of Materials Chemistry A, 9 (48), 27398-27407 (2021)  

  • An Atomistic View of Solvent-Free Protein Liquids: The Case of Lipase A, S. Behera, S. Das, and S. Balasubramanian, Physical Chemistry Chemical Physics, 23, 7302-7312 (2021).  

  • Dipolar relaxation in thin films of supramolecular stacks of benzenecarboxamides and insights to enhance their ferroelectric characteristics, D.B. Korlepara, and S. Balasubramanian, Physical Chemistry Chemical Physics, 23, 3152-3159 (2021).  

2020​

  • Self-sorted, random, and block supramolecular copolymers via sequence controlled, multicomponent self-assembly, A. Sarkar, R. Sasmal, C. Empereur-Mot, D. Bochicchio, S.V.K. Kompella, K. Sharma, S. Dhiman, S. Balasubramanian, S.S. Agasti, G.M. Pavan, and S.J. George, Journal of American Chemical Society, 142, 7606-7617 (2020).  

  • Hopping in High Concentration Electrolytes-Long Time Bulk and Single-Particle Signatures, Free Energy Barriers, and Structural Insights, S. Mukherji, N.V.S. Avula and S. Balasubramanian, Journal of Physical Chemistry Letters, 11, 9613-9620 (2020). Additions & Corrections: https://doi.org/10.1021/acs.jpclett.0c03360.  

  • Refined Force Field for Liquid Sulfolane with Particular Emphasis to Its Transport Characteristics, S. Mukherji, N.V.S. Avula and S. Balasubramanian, ACS Omega, 5, 28285-28295 (2020).  

  • Insights into the Stabilization of Fluoride Ions in Ionic Liquids: Pointers to Better Fluorinating Agents, A. Gaur, N.V.S. Avula and S. Balasubramanian, Journal of Physical Chemistry B, 124, 8844-8856 (2020).  

  • Low-Symmetry Self-Assembled Coordination Complexes with Exclusive Diastereoselectivity: Experimental and Computational Studies, S.S. Mishra, S.V.K. Kompella, S. Krishnaswamy, S. Balasubramanian and D.K. Chand, Inorganic Chemistry, 59, 12884-12894 (2020).  

  • Orientational Switch of the Lipase A Enzyme at the Oil-Water Interface: An Order of Magnitude Increase in Turnover Rate with a Single Surfactant Tag Explained, S. Das, S. Behera and S. Balasubramanian, Journal of Physical Chemistry Letters, 11, 2977-2982 (2020).  

  • Bioinspired, ATP-driven co-operative supramolecular polymerization and its pathway dependence, A. Mishra, D.B. Korlepara, S. Balasubramanian and S.J. George, Chemical Communications, 56, 1505-1508 (2020).  

2019​

  • How a purine salvage enzyme singles out the right base, L.K. Nagappa, S. Balasubramanian and H. Balaram, Journal of Biological Chemistry, 294, 11992-11993 (2019). 

  • Unraveling the Sorption Mechanism of CO2 in a Molecular Crystal without Intrinsic Porosity, N. Dwarkanath, S. Palchowdhury and S. Balasubramanian, Journal of Physical Chemistry B, 123, 7471-7481 (2019).  

  • Differentiating the Mechanism of Self-Assembly in Supramolecular Polymers through Computation, D.B. Korlepara, W.R. Henderson, R.K. Castellano and S. Balasubramanian, Chemical Communications, 55, 3773-3776 (2019).  

2018​

  • Charge Environment and Hydrogen Bond Dynamics in Binary Ionic Liquid Mixtures: A Computational Study, NVS Avula, A. Mondal and S. Balasubramanian, Journal of Physical Chemistry Letters, 9, 3511-3516 (2018).  

  • pH-Induced Rotation of Lidless Lipase LipA from Bacillus subtilis at Lipase Detergent Interface, S. Das and S. Balasubramanian, Journal of Physical Chemistry B, 122, 4802-4812 (2018).   

  • Biomimetic temporal self-assembly via fuel-driven controlled supramolecular polymerization, A. Mishra, D.B. Korlepara, M. Kumar, A. Jain, N. Jonnalagadda, K.K. Bejagam, S. Balasubramanian and S.J. George, Nature Communications, 9, 1295 (2018).  

  • Molecular modelling of supramolecular one-dimensional polymers, D.B. Korlepara, K.K. Bejagam and S. Balasubramanian, RSC Advances, 8, 22659-22669 (2024). 

2017​

  • Supramolecular Polymerization of N,N,N,N-tetra-(tetradecyl)-1,3,6,8-pyrenetetracarboxamide: A Computational Study, D.B. Korlepara, K.K. Bejagam and S. Balasubramanian, Journal of Physical Chemistry B, 121, 11492-11503 (2017).  

  • Molecular Dynamics Investigation of Efficient SO2 Absorption by Anion-Functionalized Ionic Liquids, A. Mondal and S.Balasubramanian, Journal of Chemical Sciences, 129, 859-872 (2017).  

  • Modelling adsorption in fluorinated TKL MOFs, P. Ray, S. Bonakala and S. Balasubramanian, Molecular Simulation, 43, 213-221 (2017).  

  • Separation/purification of ethylene from an acetylene/ethylene mixture in a pillared-layer porous metal organic framework, A. Hazra, S. Jana, S. Bonakala, S. Balasubramanian and T.K. Maji, Chemical Communications, 53, 4907-4910 (2017).  

  • Understanding the self-assembly of amino ester-based benzene-1, 3, 5-tricarboxamides using molecular dynamics simulations, K.K.Bejagam, R.C. Remsing, M.L. Klein and S. Balasubramanian Physical Chemistry Chemical Physics, 19, 258-266 (2017).  

  • ​Recent advances in modeling green solvents, S. Das, A. Mondal and S. Balasubramanian, Current Opinion in Green and Sustainable Chemistry, 5, 37-43 (2017).

2016​

  • Molecular Mechanism behind Solvent Concentration-Dependent Optimal Activity of Thermomyces lanuginosus Lipase in Biocompatible Ionic Liquid: Interfacial Activation through Arginine Switch, S. Das. T. Karmakar and S. Balasubramanian, Journal of Physical Chemistry B, 120, 11720-11732 (2016).  

  • Molecular Dynamics and Free Energy Simulations of Phenylacetate and CO2 Release from AMDase and Its G74C/C88S Mutant: A possible Rationale for the Reduced Activity of the Latter, T. Karmakar and S. Balasubramanian, Journal of Physical Chemistry B, 120, 11644-11653 (2016).  

  • Role of W181 in modulating kinetic properties of Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase S. Roy, T. Karmakar, L.K. Nagappa, V.S.P. Rao and S. Balasubramanian and H. Balaram, Proteins: Structure, Function, and Bioinformatics, 84, 1658-1669 (2016).  

  • Crystal Dynamics in Multistimuli Responsive Entangled MetalOrganic Frameworks, P. Kanoo, R. Haldar, S.K. Reddy, A. Hazra, S. Bonakala, R. Matsuda, S. Kitagawa, S. Balasubramanian and T.K. Maji, Chemistry-A European Journal, 22, 15864-15873 (2016). 

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

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

  • Structural and dynamical correlations in PfHGXPRT oligomers: a molecular dynamics simulation study, T. Karmakar, S. Roy, H. Balaram and S. Balasubramanian, Journal of Biomolecular Structure and Dynamics 34, 1590-1605 (2016). 

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

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

  • Dynamic Entangled Porous Framework for Hydrocarbon (C2C3) Storage, CO2 Capture and Separation, N. Sikdar, S. Bonakala, R. Haldar, S. Balasubramanian and T.K. Maji, Chemistry-A European Journal, 22, 6059-6070 (2016).  

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

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

2015​

  • Autoresolution of Segregated and Mixed p-n Stacks by Stereoselective Supramolecular Polymerization in Solution, B. Narayan, K.K. Bejagam, S. Balasubramanian and S.J. George, Angewandte Chemie International Edition, 54, 13053-13057 (2015).   

  • External electric field reverses helical handedness of a supramolecular columnar stack, KK Bejagam, C. Kulkarni, S.J. George and S. Balasubramanian, Chemical Communications, 51, 16049-16052 (2015).  

  • Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture, S. Bonakala and S. Balasubramanian, Journal of Chemical Sciences, 127, 1687-1699 (2015).  

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

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

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

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

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

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

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

2014​

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

  • Elucidating the Interaction of H2O2 with Polar Amino acids-Quantum Chemical Calculations, T. Karmakar and S. Balasubramanian, Chemical Physics Letters, 613, 5 - 9 (2014).  

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

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

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

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

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

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

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

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

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

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

  • Carbonic Acid: Molecule, Crystal and Aqueous Solution, S.K. Reddy and S. Balasubramanian, Chemical Communications, 50, 503-514 (2014). (Feature Article)    

2013​

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

  • 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, A. Hazra, S. Bonakala, S.K. Reddy, S. Balasubramanian, T.K. Maji, Inorganic Chemistry, 52, 11385-11397 (2013).  

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

  • Homogeneous mixing of ionic liquids: molecular dynamics simulations, R.S. Payal and S. Balasubramanian, Physical Chemistry Chemical Physics, 15, 21077-21083 (2013).  

2012

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

  • Unusual Room Temperature CO2 Uptake in a Fluoro-Functionalized MOF: Insights from Raman Spectroscopy and Theoretical Studies, P. Kanoo, S.K. Reddy, G. Kumari, R. Haldar, C. Narayana, S. Balasubramanian and T. K Maji, Chemical Communications, 48, 8487-8489 (2012).  

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

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

  • A 3D Metal-Organic Framework with Highly Polar Pore Surface: High heat of Adsorption with H2 and CO2 Uncovered by First Principles DFT Calculations, K. Jayaramulu, Sandeep K Reddy, A. Hazra, S. Balasubramanian and T.K. Maji, Inorganic Chemistry, 51, 7103-7111 (2012).  

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

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

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

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

  • Ionic Liquids: The Fundamentals and Forces Driving Their Rise (Editorial) R. Ludwig, E. Maginn and S. Balasubramanian, ChemPhysChem, 13, 1603-1603 (2012).  

2011​

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

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

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

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

2010​

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

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

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

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

2009​

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

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

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

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

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

  • Aqueous solution of [bmim][PF6]: Ion and solvent effects on structure and dynamics, S.G. Raju and S. Balasubramanian, Journal of Physical Chemistry B 113, 4799-4806 (2009).  

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

2008​

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

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

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

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

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

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

2007​

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

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

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

  • 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, B.L. Bhargava and S. Balasubramanian, Journal of Physical Chemistry B 111, 4477-4487 (2007).  

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

2006

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

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

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

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

2005

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

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

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

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

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

2004

  • Enhanced Molecular Multipole Moments and Solvent Structure in Supercritical Carbon dioxide, M. Saharay and S. Balasubramanian, ChemPhysChem (Communication) 5, 1442-1445 (2004); ChemPhysChem 7, 1167 (2006) (Erratum).  

  • 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, S. Bandyopadhyay, S. Chakraborty, S. Balasubramanian, S. Pal, and B. Bagchi, Journal of Physical Chemistry B 108, 12608-12616 (2004).  

  • Ab initio Molecular Dynamics Study of Supercritical Carbon dioxide, M. Saharay and S. Balasubramanian, Journal of Chemical Physics 120, 9694-9702 (2004).  

  • Order-disorder Transitions and Melting in a Helical Polymer Crystal: Molecular Dynamics Calculations of Model Poly(Ethylene Oxide), M. Krishnan and S. Balasubramanian, Chemical Physics Letters 385, 351-356 (2004).  

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

2003

  • Structure of Solid Monolayers and Multilayers of n-hexane on Graphite, M. Krishnan, S. Balasubramanian, and S. Clarke, Proceedings of Indian Academy of Sciences (Chemical Sciences) 115, 663-677 (2003). 

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

  • Vibrational Dynamics of Solid Poly(Ethylene Oxide), M. Krishnan and S. Balasubramanian, Physical Review B 68, 064304-1 to 064304-10 (2003).  

  • 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, S. Pal, S. Balasubramanian, and B. Bagchi, Physical Review E 67, 061502-1 to 061502-10 (2003).  

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

  • Evidence for Bound and Free Water Species in the Hydration Shell of an Aqueous Micelle, S. Balasubramanian, S. Pal, and B. Bagchi, Current Science 84, 428-430 (2003). 

  • An Atomistic Simulation Study of a Solid Monolayer and Trilayer of n-hexane on Graphite, M. Krishnan, S. Balasubramanian, and S. Clarke, Journal of Chemical Physics 118, 5082-5086 (2003).  

2002​

  • Hydrogen Bond Dynamics Near a Micellar Surface: Origin of the Universal Slow Relaxation at Complex Aqueous Interfaces, S. Balasubramanian, S. Pal, and B. Bagchi, Physical Review Letters 89, 115505 (2002).  

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

  • Temperature Dependence of Water Dynamics at an Aqueous Micellar Surface: Atomistic Molecular Dynamics Simulation Studies of a Complex System, S. Pal, S. Balasubramanian, and B. Bagchi, Journal of Chemical Physics 117, 2852-2859 (2002). 

  • Dynamics of Water Molecules at the Surface of an Aqueous Micelle: An Atomistic Molecular Dynamics Simulation Study of a Complex System, S. Balasubramanian, S. Pal, and B. Bagchi, Current Science 82, 845-854 (2002).  

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

2001​

  • Slow Solvation Dynamics Near an Aqueous Micellar Surface S. Balasubramanian and B. Bagchi, Journal of Physical Chemistry B 105, 12529-12533 (2001).  

  • Computer Simulation Study of Water Using a Fluctuating Charge Model, M. Krishnan, A. Verma, and S. Balasubramanian, Proceedings of the Indian Academy of Sciences (Chemical Sciences) 113, 579-590 (2001). 

1999​

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

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

Publications of Sundaram Balasubramanian Prior to 1998

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

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

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

  • Modified nonequilibrium molecular dynamics for fluid flows with energy conservation, M.E. Tuckerman, C.J. Mundy, S. Balasubramanian, and M.L. Klein, Journal of Chemical Physics, 106, 5615-5621 (1997); Response to Comment Journal of Chemical Physics, 108, 4353-4354 (1998).  

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

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

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

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

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

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

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

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

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

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

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

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

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

  • Superconductivity in TmBa2Cu3O9-x,P. Ayyub, S. Balasubramanian, P. Guptasarma, A.K. Rajarajan, V. Manivannan, L.C. Gupta, M.S. Multani, and R. Vijayaraghavan, Journal of Physics C 20, L621-L626 (1987).  

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