Items where Author is "Bhargava, B. L."

Article

Sarangi, S. S. ; Bhargava, B. L. ; Balasubramanian, S. (2009) Nanoclusters of room temperature ionic liquids: a molecular dynamics simulation study Physical Chemistry Chemical Physics, 11 (39). pp. 8745-8751. ISSN 1463-9076

Bhargava, B. L. ; Krishna, A. C. ; Balasubramanian, S. (2008) Molecular dynamics simulation studies of CO₂ - [bmim][PF₆] solutions: Effect of CO₂ concentration AIChE Journal, 54 (11). pp. 2971-2978. ISSN 0001-1541

Bhargava, B. L. ; Saharay, M. ; Balasubramanian, Sundaram (2008) Ab initio studies on [bmim][PF₆]-CO₂ mixture and CO₂ clusters Bulletin of Materials Science, 31 (3). pp. 327-334. ISSN 0250-4707

Bhargava, B. L. ; Balasubramanian, S. (2008) Ab initio molecular dynamics simulation of a 1-ethyl-3-methylimidazolium fluoride-hydrogen fluoride mixture The Journal of Physical Chemistry B, 112 (25). pp. 7566-7573. ISSN 1089-5647

Bhargava, B. L. ; Balasubramanian, Sundaram ; Klein, Michael L. (2008) Modelling room temperature ionic liquids Chemical Communications, 2008 (29). pp. 3339-3351. ISSN 0009-241X

Bhargava, B. L. ; Balasubramanian, S. (2007) Probing anion–carbon dioxide interactions in room temperature ionic liquids: gas phase cluster calculations Chemical Physics Letters, 444 (4-6). pp. 242-246. ISSN 0009-2614

Bhargava, B. L. ; Balasubramanian, S. (2007) 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][PF₆]) and the [bmim][PF₆]−CO₂ mixture The Journal of Physical Chemistry B, 111 (17). pp. 4477-4487. ISSN 1520-6106

Bhargava, B. L. ; Balasubramanian, S. (2007) Refined potential model for atomistic simulations of ionic liquid [bmim][PF₆] Journal of Chemical Physics, 127 (11). pp. 114510_1-114510_6. ISSN 0021-9606

Bhargava, B. L. ; Balasubramanian, S. (2006) Intermolecular structure and dynamics in an ionic liquid: a Car-Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride Chemical Physics Letters, 417 (4-6). pp. 486-491. ISSN 0009-2614

Bhargava, B. L. ; Balasubramanian, S. (2006) Layering at an ionic liquid-vapor interface: A molecular dynamics simulation study of [bmim][PF₆] Journal of the American Chemical Society, 128 (31). pp. 10073-10078. ISSN 0002-7863

Bhargava, B. L. ; Balasubramanian, S. (2005) Dynamics in a room-temperature ionic liquid: a computer simulation study of 1,3-dimethylimidazolium chloride The Journal of Chemical Physics, 123 (14). pp. 144505-144513. ISSN 0021-9606