Dr. Sk. Musharaf Ali
Dr. Sk. Musharaf Ali
Scientist, Computational and Theoretical chemistry, Bhabha Atomic Research Centre
Email confirmado em barc.gov.in
Citado por
Citado por
Universal scaling laws of diffusion in a binary fluid mixture
A Samanta, SM Ali, SK Ghosh
Physical review letters 87 (24), 245901, 2001
Novel amidoamine functionalized multi-walled carbon nanotubes for removal of mercury (II) ions from wastewater: combined experimental and density functional theoretical approach
AKS Deb, V Dwivedi, K Dasgupta, SM Ali, KT Shenoy
Chemical Engineering Journal 313, 899-911, 2017
New universal scaling laws of diffusion and Kolmogorov-Sinai entropy in simple liquids
A Samanta, SM Ali, SK Ghosh
Physical review letters 92 (14), 145901, 2004
Mode coupling theory of self and cross diffusivity in a binary fluid mixture: Application to Lennard-Jones systems
SM Ali, A Samanta, SK Ghosh
The Journal of Chemical Physics 114 (23), 10419-10429, 2001
DFT modeling on the suitable crown ether architecture for complexation with Cs+ and Sr 2+ metal ions
A Boda, SM Ali, MRK Shenoi, H Rao, SK Ghosh
Journal of molecular modeling 17 (5), 1091-1108, 2011
Preferential interaction of charged alkali metal ions (guest) within a narrow cavity of cyclic crown ethers (neutral host): a quantum chemical investigation
S De, A Boda, SM Ali
Journal of Molecular Structure: THEOCHEM 941 (1-3), 90-101, 2010
Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and …
A Boda, SM Ali, H Rao, SK Ghosh
Journal of molecular modeling 18 (8), 3507-3522, 2012
Complexation thermodynamics of diglycolamide with f-elements: solvent extraction and density functional theory analysis
SM Ali, S Pahan, A Bhattacharyya, PK Mohapatra
Physical Chemistry Chemical Physics 18 (14), 9816-9828, 2016
An amide functionalized task specific carbon nanotube for the sorption of tetra and hexa valent actinides: experimental and theoretical insight
A Sengupta, J Sk, A Boda, SM Ali
RSC advances 6 (46), 39553-39562, 2016
Benzene-centered tripodal diglycolamides: synthesis, metal ion extraction, luminescence spectroscopy, and DFT studies
A Leoncini, SA Ansari, PK Mohapatra, A Boda, SM Ali, A Sengupta, ...
Dalton transactions 46 (5), 1431-1438, 2017
Density functional theoretical analysis of structure, bonding, interaction and thermodynamic selectivity of hexavalent uranium (UO 2 2+) and tetravalent plutonium (Pu 4+) ion …
S Pahan, A Boda, SM Ali
Theoretical Chemistry Accounts 134 (4), 1-16, 2015
Density Functional Theoretical Investigation of Remarkably High Selectivity of the Cs+ Ion over the Na+ Ion toward Macrocyclic Hybrid Calix-Bis-Crown Ether
A Boda, MA Sheikh
The Journal of Physical Chemistry A 116 (33), 8615-8623, 2012
Surface engineering of PAMAM-SDB chelating resin with diglycolamic acid (DGA) functional group for efficient sorption of U (VI) and Th (IV) from aqueous medium
P Ilaiyaraja, AKS Deb, D Ponraju, SM Ali, B Venkatraman
Journal of hazardous materials 328, 1-11, 2017
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
Adsorption of Eu3+ and Am3+ ion towards hard donor-based diglycolamic acid-functionalised carbon nanotubes: density functional theory guided experimental verification
AK Singha Deb, SM Ali, KT Shenoy, SK Ghosh
Molecular Simulation 41 (5-6), 490-503, 2015
Dual mode of extraction for Cs+ and Na+ ions with dicyclohexano-18-crown-6 and bis (2-propyloxy) calix [4] crown-6 in ionic liquids: density functional theoretical investigation
SM Ali, JM Joshi, AKS Deb, A Boda, KT Shenoy, SK Ghosh
RSC Advances 4 (44), 22911-22925, 2014
Microhydration of ion: A density functional theory study on clusters
SM Ali, S De, DK Maity
The Journal of chemical physics 127 (4), 044303, 2007
Ligands for selective metal ion extraction: A molecular modeling approach
SM Ali, DK Maity, S De, MRK Shenoi
Desalination 232 (1-3), 181-190, 2008
Design and screening of suitable ligand/diluents systems for removal of Sr2+ ion from nuclear waste: Density functional theoretical modelling
SM Ali
Computational and Theoretical Chemistry 1034, 38-52, 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
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