| Refined potential model for atomistic simulations of ionic liquid [bmim][PF6] BL Bhargava, S Balasubramanian The Journal of chemical physics 127 (11), 2007 | 385 | 2007 |
| Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study BL Bhargava, R Devane, ML Klein, S Balasubramanian Soft Matter 3 (11), 1395-1400, 2007 | 242 | 2007 |
| Layering at an Ionic Liquid−Vapor Interface: A Molecular Dynamics Simulation Study of [bmim][PF6] BL Bhargava, S Balasubramanian Journal of the American Chemical Society 128 (31), 10073-10078, 2006 | 200 | 2006 |
| Dynamics in a room-temperature ionic liquid: A computer simulation study of 1, 3-dimethylimidazolium chloride BL Bhargava, S Balasubramanian The Journal of chemical physics 123 (14), 2005 | 192 | 2005 |
| Intermolecular structure and dynamics in an ionic liquid: A Car–Parrinello molecular dynamics simulation study of 1, 3-dimethylimidazolium chloride BL Bhargava, S Balasubramanian Chemical physics letters 417 (4-6), 486-491, 2006 | 173 | 2006 |
| Insights into the Structure and Dynamics of a Room-Temperature Ionic Liquid: Ab Initio Molecular Dynamics Simulation Studies of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF … BL Bhargava, S Balasubramanian The Journal of Physical Chemistry B 111 (17), 4477-4487, 2007 | 170 | 2007 |
| Probing anion–carbon dioxide interactions in room temperature ionic liquids: Gas phase cluster calculations BL Bhargava, S Balasubramanian Chemical Physics Letters 444 (4-6), 242-246, 2007 | 135 | 2007 |
| Modelling room temperature ionic liquids BL Bhargava, S Balasubramanian, ML Klein Chemical communications, 3339-3351, 2008 | 130 | 2008 |
| Computational studies of room temperature ionic liquid–water mixtures BL Bhargava, Y Yasaka, ML Klein Chemical Communications 47 (22), 6228-6241, 2011 | 124 | 2011 |
| Molecular Dynamics Studies of Cation Aggregation in the Room Temperature Ionic Liquid [C10mim][Br] in Aqueous Solution BL Bhargava, ML Klein The Journal of Physical Chemistry A 113 (10), 1898-1904, 2009 | 73 | 2009 |
| Aqueous solutions of imidazolium ionic liquids: molecular dynamics studies BL Bhargava, ML Klein Soft Matter 5 (18), 3475-3480, 2009 | 61 | 2009 |
| Molecular dynamics simulation studies of CO2 – [bmim][PF6] solutions: Effect of CO2 concentration BL Bhargava, AC Krishna, S Balasubramanian AIChE journal 54 (11), 2971-2978, 2008 | 56 | 2008 |
| Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics BL Bhargava, M L. Klein Molecular Physics 107 (4-6), 393-401, 2009 | 55 | 2009 |
| Formation of interconnected aggregates in aqueous dicationic ionic liquid solutions BL Bhargava, ML Klein Journal of Chemical Theory and Computation 6 (3), 873-879, 2010 | 51 | 2010 |
| Initial stages of aggregation in aqueous solutions of ionic liquids: molecular dynamics studies BL Bhargava, ML Klein The Journal of Physical Chemistry B 113 (28), 9499-9505, 2009 | 51 | 2009 |
| Structural correlations and charge ordering in a room-temperature ionic liquid B Lokegowda Bhargava, ML Klein, S Balasubramanian ChemPhysChem 9 (1), 67-70, 2008 | 47 | 2008 |
| Nanoscale organization in aqueous dicationic ionic liquid solutions BL Bhargava, ML Klein The Journal of Physical Chemistry B 115 (35), 10439-10446, 2011 | 41 | 2011 |
| Surface structure and dynamics of ions at the liquid–vapor interface of binary ionic liquid mixtures: molecular dynamics studies S Palchowdhury, BL Bhargava The Journal of Physical Chemistry C 120 (10), 5430-5441, 2016 | 35 | 2016 |
| Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride− Hydrogen Fluoride Mixture BL Bhargava, S Balasubramanian The Journal of Physical Chemistry B 112 (25), 7566-7573, 2008 | 32 | 2008 |
| Hydrogen evolution from formic acid in an ionic liquid solvent: a mechanistic study by ab initio molecular dynamics BL Bhargava, Y Yasaka, ML Klein The Journal of Physical Chemistry B 115 (48), 14136-14140, 2011 | 25 | 2011 |
