| Passage of TBP–uranyl complexes from aqueous–organic interface to the organic phase: insights from molecular dynamics simulation P Sahu, SM Ali, KT Shenoy Physical Chemistry Chemical Physics 18 (34), 23769-23784, 2016 | 26 | 2016 |
| Structural and dynamical properties of Li+-dibenzo-18-crown-6 (DB18C6) complex in pure solvents and at the aqueous-organic interface P Sahu, SM Ali, JK Singh Journal of molecular modeling 20 (9), 1-12, 2014 | 17 | 2014 |
| Thermodynamics of fluid conduction through hydrophobic channel of carbon nanotubes: The exciting force for filling of nanotubes with polar and nonpolar fluids P Sahu, SM Ali, KT Shenoy The Journal of chemical physics 142 (7), 074501, 2015 | 15 | 2015 |
| The entropic forces and dynamic integrity of single file water in hydrophobic nanotube confinements P Sahu, SM Ali The Journal of chemical physics 143 (18), 184503, 2015 | 13 | 2015 |
| 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 | 12 | 2017 |
| Insight into speciation and electrochemistry of uranyl ions in deep eutectic solvents R Gupta, BG Vats, AK Pandey, MK Sharma, P Sahu, AK Yadav, SM Ali, ... The Journal of Physical Chemistry B 124 (1), 181-189, 2019 | 10 | 2019 |
| TBP assisted uranyl extraction in water-dodecane biphasic system: Insights from molecular dynamics simulation P Sahu, SM Ali, KT Shenoy Chemical Product and Process Modeling 12 (3), 2017 | 10 | 2017 |
| Nanoscopic insights of saline water in carbon nanotube appended filters using molecular dynamics simulations P Sahu, SM Ali, KT Shenoy, S Mohan Physical Chemistry Chemical Physics 21 (16), 8529-8542, 2019 | 7 | 2019 |
| Breakdown of continuum model for water transport and desalination through ultrathin graphene nanopores: insights from molecular dynamics simulations P Sahu, SM Ali Physical Chemistry Chemical Physics 21 (38), 21389-21406, 2019 | 7 | 2019 |
| Tailoring of carbon nanotubes for the adsorption of heavy metal ions: molecular dynamics and experimental investigations P Sahu, AKS Deb, SKM Ali, KT Shenoy, S Mohan Molecular Systems Design & Engineering 3 (6), 917-929, 2018 | 7 | 2018 |
| Curious Characteristics of Polar and Nonpolar Molecules Confined within Carbon Nanotubes (CNT) of Varied Diameter: Insights from Molecular Dynamics Simulation P Sahu, SM Ali Journal of Chemical & Engineering Data 62 (8), 2307-2315, 2017 | 7 | 2017 |
| Test of Universal Scaling Law for Molecular Diffusion of Liquids in Bulk and Nanotube Confinement P Sahu, SM Ali, KT Shenoy The Journal of Physical Chemistry C 121 (21), 11968-11974, 2017 | 4 | 2017 |
| Computational chemistry assisted design and screening of ligand-solvent systems for metal ion separation SM Ali, A Boda, AKS Deb, P Sahu, KT Shenoy Frontiers in Computational Chemistry 3, 75, 2017 | 4 | 2017 |
| Structure, Dynamics, and Adsorption of Charged Guest within the Nanocavity of Polymer-Functionalized Neutral Macrocyclic Host P Sahu, SM Ali, KT Shenoy, S Mohan ACS applied materials & interfaces 10 (24), 20968-20982, 2018 | 3 | 2018 |
| Self diffusion and wetting transition of fluids in carbon nanotubes P Sahu, SM Ali, KT Shenoy AIP Conference Proceedings 1731 (1), 110050, 2016 | 3 | 2016 |
| DFT and MD simulation supplemented experiments for isotopic fractionation of zinc compounds using a macrocyclic crown ether appended polymeric resin AKS Deb, P Sahu, A Boda, SM Ali, KT Shenoy, D Upadhyay Physical Chemistry Chemical Physics 22 (26), 14682-14693, 2020 | 2 | 2020 |
| Molecular Dynamics Simulation of Amorphous SiO2, B2O3, Na2O–SiO2, Na2O–B2O3, and Na2O–B2O3–SiO2 Glasses with Variable Compositions and with Cs … P Sahu, AA Pente, MD Singh, IA Chowdhri, K Sharma, M Goswami, ... The Journal of Physical Chemistry B 123 (29), 6290-6302, 2019 | 2 | 2019 |
| The effect of alkyl chain length attached to the diglycolamide and n-paraffin on the aggregation behaviour of diglycolamide and MD simulation of aggregates KR Swami, KA Venkatesan, P Sahu, SM Ali Journal of Molecular Structure 1221, 128795, 2020 | 1 | 2020 |
| Macrocyclic host appended carbon nanotubes for selective adsorption of metal ions: combined experimental, DFT and MD studies AKS Deb, P Sahu, SM Ali Molecular Systems Design & Engineering 4 (3), 616-625, 2019 | 1 | 2019 |
| Dispersion corrected interaction of polar and nonpolar fluids confined within carbon nanotubes: Density functional theoretical analysis using G rimme's D3 scheme P Sahu, SM Ali International Journal of Quantum Chemistry 118 (14), e25578, 2018 | 1 | 2018 |
Dr. Sk. Musharaf AliScientist, Computational and Theoretical chemistry, Bhabha Atomic Research CentreEmail confirmado em barc.gov.in
