| Molecular dynamics simulation for the calibration of the OPLS force field using DFT derived partial charges for the screening of alkyl phosphate ligands by studying structure … A Das, P Sahu, SM Ali Journal of Chemical & Engineering Data 62 (8), 2280-2295, 2017 | 21 | 2017 |
| Molecular Dynamics Simulation for the Test of Calibrated OPLS-AA Force Field for Binary Liquid Mixture of Tri-iso-amyl Phosphate and n-Dodecane A Das, SM Ali Journal of chemical Physics 148 (7), 2018 | 17 | 2018 |
| Understanding of interfacial tension and interface thickness of liquid/liquid interface at a finite concentration of alkyl phosphate by molecular dynamics simulation A Das, SM Ali Journal of Molecular Liquids 277, 217-232, 2019 | 16 | 2019 |
| Molecular dynamics simulation studies on structure, dynamics, and thermodynamics of uranyl nitrate solution at various acid concentrations A Das, SM Ali The Journal of Physical Chemistry B 123 (21), 4571-4586, 2019 | 14 | 2019 |
| Unusual behavior of Stokes–Einstein relation in liquid mixtures A Das, SM Ali AIP Advances 10, 045327, 2020 | 4 | 2020 |
| Deciphering the curved profile of uranyl ions at the aqueous-organic interface by atomistic simulations A Das, SM Ali Journal of Molecular Liquids 343, 117599, 2021 | 2 | 2021 |
| Structure and dynamics of dissociated and undissociated forms of nitric acid and their implications in interfacial mass transfer: insights from molecular dynamics simulations A Das, SM Ali Physical Chemistry Chemical Physics 26 (8), 6916-6938, 2024 | | 2024 |
| Radionuclide ligand-solvent systems in fuel reprocessing A Das, SM Ali BARC Newsletter, 32-38, 2021 | | 2021 |
| Molecular dynamics simulation for the screening of composition of tri-isoamyl phosphate and dodecane for use in PUREX process A Das, SM Ali Proceedings of the eight biennial symposium on emerging trends in separation …, 2018 | | 2018 |
