Pooja Sahu
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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
262016
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
172014
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
152015
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
132015
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
122017
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
102019
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
102017
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
72019
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
72019
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
72018
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
72017
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
42017
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
42017
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
32018
Self diffusion and wetting transition of fluids in carbon nanotubes
P Sahu, SM Ali, KT Shenoy
AIP Conference Proceedings 1731 (1), 110050, 2016
32016
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
22020
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
22019
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
12020
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
12019
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
12018
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Artigos 1–20