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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
342016
Mechanical and durability properties of Fly ash Geopolymer concrete with silica fume
S Jena, R Panigrahi, P Sahu
Journal of The Institution of Engineers (India): Series A 100 (4), 697-705, 2019
212019
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
192019
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
Effect of silica fume on the properties of fly ash geopolymer concrete
S Jena, R Panigrahi, P Sahu
Sustainable Construction and Building Materials, 145-153, 2019
162019
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
162015
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
142015
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
132017
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
112019
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
112017
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
102018
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
92019
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
82020
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
82019
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
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
62018
Molecular dynamics simulations of simplified sodium borosilicate glasses: the effect of composition on structure and dynamics
P Sahu, SM Ali, KT Shenoy, S Mohan, A Arvind, G Sugilal, CP Kaushik
Physical Chemistry Chemical Physics 23 (27), 14898-14912, 2021
42021
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
New greener and sustainable methodology for direct sequestering and analysis of uranium using a maline supramolecular scaffold and mechanistic understanding through speciation …
A Srivastava, RMR Dumpala, P Sahu, AK Yadav, N Rawat, SM Ali, ...
ACS Sustainable Chemistry & Engineering 9 (23), 7846-7862, 2021
32021
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