| Cassandra: An open source Monte Carlo package for molecular simulation JK Shah, E Marin‐Rimoldi, RG Mullen, BP Keene, S Khan, AS Paluch, ... Journal of computational chemistry 38 (19), 1727-1739, 2017 | 170 | 2017 |
| Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study RC Dutta, S Khan, JK Singh Fluid phase equilibria 302 (1-2), 310-315, 2011 | 85 | 2011 |
| Wetting transition of nanodroplets of water on textured surfaces: a molecular dynamics study S Khan, JK Singh Molecular Simulation 40 (6), 458-468, 2013 | 80 | 2013 |
| Wetting transition of the ethanol–water droplet on smooth and textured surfaces AK Metya, S Khan, JK Singh The Journal of Physical Chemistry C 118 (8), 4113-4121, 2014 | 60 | 2014 |
| From microhydration to bulk hydration of Sr2+ metal ion: DFT, MP2 and molecular dynamics study A Boda, S De, SM Ali, S Tulishetti, S Khan, JK Singh Journal of Molecular Liquids 172, 110-118, 2012 | 31 | 2012 |
| Can porous carbons be a remedy for PFAS pollution in water? A perspective D Saha, S Khan, SE Van Bramer Journal of Environmental Chemical Engineering 9 (6), 106665, 2021 | 20 | 2021 |
| The wetting behavior of aqueous imidazolium based ionic liquids: a molecular dynamics study S Bhattacharjee, S Khan Physical Chemistry Chemical Physics 22 (16), 8595-8605, 2020 | 18 | 2020 |
| Prewetting transitions of one site associating fluids S Khan, JK Singh The Journal of chemical physics 132 (14), 2010 | 17 | 2010 |
| Surface phase transition of associating fluids on functionalized surfaces S Khan, JK Singh The Journal of Physical Chemistry C 115 (36), 17861-17869, 2011 | 16 | 2011 |
| A-Priori screening of deep eutectic solvent for enhanced oil recovery application using COSMO-RS framework DS Raut, VA Joshi, S Khan, D Kundu Journal of Molecular Liquids 377, 121482, 2023 | 15 | 2023 |
| Effect of alkyl chain length on the wetting behavior of imidazolium based ionic liquids: A molecular dynamics study S Bhattacharjee, S Khan Fluid Phase Equilibria 501, 112253, 2019 | 15 | 2019 |
| Structure and Dynamics of n-Alkanol Monolayers on a Mica Surface D Bhandary, S Khan, JK Singh The Journal of Physical Chemistry C 118 (13), 6809-6819, 2014 | 12 | 2014 |
| Wetting behavior of aqueous 1-alkyl-3-methylimidazolium tetrafluoroborate {[Cn MIM][BF4](n= 2, 4, 6)} on graphite surface S Bhattacharjee, D Chakraborty, S Khan Chemical Engineering Science 229, 116078, 2021 | 11 | 2021 |
| Vapour–liquid phase equilibria of simple fluids confined in patterned slit pores SK Singh, S Khan, S Jana, JK Singh Molecular Simulation 37 (05), 350-360, 2011 | 10 | 2011 |
| Surface phase transitions of multiple-site associating fluids S Khan, D Bhandary, JK Singh Molecular Physics 110 (11-12), 1241-1248, 2012 | 9 | 2012 |
| Understanding wetting transitions using molecular simulation TK Patra, S Khan, R Srivastava, JK Singh Nanoscale and Microscale Phenomena: Fundamentals and Applications, 139-166, 2015 | 7 | 2015 |
| Enhanced adsorption of perfluorooctanesulfonic acid (PFOS) in fluorine doped mesoporous carbon: Experiment and simulation S Medha, Z Romisher, S Van Bramer, J Weyrich, S Khan, D Saha Carbon 218, 118745, 2024 | 4 | 2024 |
| Phase behaviour of confined associating fluid in a functionalized slit pore: a Monte Carlo study SS Mandal, SK Singh, S Bhattacharjee, S Khan Fluid Phase Equilibria 531, 112909, 2021 | 4 | 2021 |
| Cylindrical droplet of aqueous ionic liquids on smooth and pillared graphite surface: A molecular dynamics study D Chakraborty, S Bhattacharjee, S Khan Chemical Engineering Science 277, 118812, 2023 | 2 | 2023 |
| Vapor-Liquid phase transition of associating fluids in a functionalized cylindrical pore: a Monte Carlo study SS Mandal, S Khan Molecular Physics 121 (13), e2206929, 2023 | 2 | 2023 |
Jayant K. SinghPoonam and Prabhu Goel Chair Professor & Head, Chemical Engineering, Indian Institute of TechnologyVerified email at iitk.ac.in
