| 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 … A Boda, SM Ali, H Rao, SK Ghosh Journal of molecular modeling 18, 3507-3522, 2012 | 64 | 2012 |
| 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 | 63 | 2010 |
| DFT modeling on the suitable crown ether architecture for complexation with Cs+ and Sr2+ metal ions A Boda, SM Ali, MRK Shenoi, H Rao, SK Ghosh Journal of molecular modeling 17, 1091-1108, 2011 | 62 | 2011 |
| Density functional theoretical analysis of structure, bonding, interaction and thermodynamic selectivity of hexavalent uranium (UO2 2+) and tetravalent plutonium (Pu … S Pahan, A Boda, SM Ali Theoretical Chemistry Accounts 134, 1-16, 2015 | 59 | 2015 |
| 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 | 55 | 2017 |
| 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 | 55 | 2016 |
| 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 | 43 | 2012 |
| Oxidation state selective sorption behavior of plutonium using N, N-dialkylamide functionalized carbon nanotubes: experimental study and DFT calculation NK Gupta, A Sengupta, A Boda, VC Adya, SM Ali RSC advances 6 (82), 78692-78701, 2016 | 42 | 2016 |
| 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 | 35 | 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 | 30 | 2012 |
| Diffusion, permeation and solubility of hydrogen, deuterium and tritium in crystalline tungsten: First principles DFT simulations A Boda, MA Sk, KT Shenoy, S Mohan International Journal of Hydrogen Energy 45 (53), 29095-29109, 2020 | 29 | 2020 |
| Density functional theoretical modeling of selective ligand for the separation of Zr and Hf metal oxycations (ZrO2+ and HfO2+) A Boda, SM Ali, KT Shenoy, SK Ghosh Separation Science and Technology 48 (16), 2397-2409, 2013 | 21 | 2013 |
| Density functional theoretical study on the preferential selectivity of macrocyclic dicyclohexano-18-crown-6 for Sr+2 ion over Th+4 ion during extraction from an … A Boda, JM Joshi, SM Ali, KT Shenoy, SK Ghosh Journal of molecular modeling 19, 5277-5291, 2013 | 19 | 2013 |
| Reduction in coordination number of Eu (III) on complexation with pyrazine mono-and di-carboxylates in aqueous medium RMR Dumpala, A Boda, P Kumar, N Rawat, SM Ali Inorganic Chemistry 58 (16), 11180-11194, 2019 | 18 | 2019 |
| Thorium decorporation efficacy of rationally-selected biocompatible compounds with relevance to human application M Ali, B Sadhu, A Boda, N Tiwari, A Das, SKM Ali, D Bhattacharya, ... Journal of hazardous materials 365, 952-961, 2019 | 18 | 2019 |
| Adsorption of Gadolinium (Gd3+) Ions on the Dibenzo Crown Ether (DBCE) and Dicyclo Hexano Crown Ether (DCHCE) Grafted on the Polystyrene Surface … P Sappidi, A Boda, SM Ali, JK Singh The Journal of Physical Chemistry C 123 (19), 12276-12285, 2019 | 17 | 2019 |
| Partition coefficients of macrocyclic crown ethers in water–organic biphasic system: DFT/COSMO-RS approach A Boda, SM Ali, MRK Shenoi Fluid phase equilibria 288 (1-2), 111-120, 2010 | 16 | 2010 |
| Application of hybrid MOF composite in extraction of f-block elements: experimental and computational investigation G Salunkhe, A Sengupta, A Boda, R Paz, NK Gupta, C Leyva, ... Chemosphere 287, 132232, 2022 | 15 | 2022 |
| Anion assisted extraction of U (VI) in alkylammonium ionic liquid: experimental and DFT studies CV Rao, A Rout, A Boda, SM Ali, KA Venkatesan Separation and Purification Technology 261, 118275, 2021 | 15 | 2021 |
| Adsorption, absorption, diffusion, and permeation of hydrogen and its isotopes in bcc bulk Fe and Fe (100) surface: plane wave-based density functional theoretical investigations A Boda, SM Ali, KT Shenoy, S Mohan The Journal of Physical Chemistry C 123 (39), 23951-23966, 2019 | 14 | 2019 |
Dr. Sk. Musharaf AliScientist, Computational and Theoretical chemistry, Bhabha Atomic Research CentreVerified email at barc.gov.in
