A. Boda

发表

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 electronic induction

Sandip Ghosh, H. Rao, S. Ali, 2012, Journal of Molecular Modeling.

DFT modeling on the suitable crown ether architecture for complexation with Cs+ and Sr2+ metal ions

Sandip Ghosh, H. Rao, S. Ali, 2011, Journal of molecular modeling.

Preferential interaction of charged alkali metal ions (guest) within a narrow cavity of cyclic crown ethers (neutral host): A quantum chemical investigation

S. Ali, A. Boda, S. De, 2010 .

First principles DFT analysis on the diffusion kinetics of hydrogen isotopes through bcc iron (Fe): Role of temperature and surface coverage

S. Ali, A. Boda, 2022, International Journal of Hydrogen Energy.

Density functional theoretical analysis of micro-adsorption of isotopes of hydrogen molecule and atom by uranium

K. T. Shenoy, S. Ali, A. Boda, 2022, International Journal of Hydrogen Energy.

Density Functional Theoretical Modeling of Selective Ligand for the Separation of Zr and Hf Metal Oxycations (ZrO2+ and HfO2+)

Sandip Ghosh, K. T. Shenoy, S. Ali, 2013 .

Reduction in Coordination Number of Eu(III) on Complexation with Pyrazine Mono- and Di-Carboxylates in Aqueous Medium.

Pranaw Kumar, N. Rawat, S. Ali, 2019, Inorganic chemistry.

Synthesis and application of chloroacetamides in pyridinium based ionic liquid for high temperature extraction of uranyl ion: A novel and 'green' approach for extractive mass transfer at elevated temperature

A. Sengupta, Shraddha Deshmukh, A. Boda, 2022, Journal of Molecular Liquids.

Experimental and theoretical insight into biphasic extractive mass transfer of thorium into ionic liquid phase using chloroamide ligands

A. Sengupta, Shraddha Deshmukh, A. Boda, 2022, Journal of Molecular Liquids.

Complexation of thorium with pyridine monocarboxylate-N-oxides: Thermodynamic and computational studies

N. Rawat, S. Ali, A. Boda, 2018, The Journal of Chemical Thermodynamics.

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

S. Ghosh, J. M. Joshi, S. Ali, 2014 .

Structural, luminescence, thermodynamic and theoretical studies on mononuclear complexes of Eu(III) with pyridine monocarboxylate-N-oxides in aqueous solution.

B. S. Tomar, N. Rawat, S. Ali, 2018, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Chemisorption, diffusion and permeation of hydrogen isotopes in bcc bulk cr and cr(100) surface: First-principles dft simulations

S. Mohan, K. T. Shenoy, S. Ali, 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

S. Mohan, K. T. Shenoy, S. Ali, 2019, The Journal of Physical Chemistry C.

Application of hybrid MOF composite in extraction of f-block elements: Experimental and computational investigation.

Gauri Salunkhe, Roxana Paz, C. Leyva, 2021, Chemosphere.

Experimental and theoretical insight into the extraction mechanism, kinetics, thermodynamics, complexation and radiolytic stability of novel calix crown ether in ionic liquid with Sr2+

Sunita Pathak, S. Jayabun, A. Sengupta, 2020 .

Density functional theoretical tailoring of electronic effect through various substituents on calix[4]arene‐crown‐6 for efficient Cs + ion encapsulation and extraction

S. Ali, A. Boda, 2021, International Journal of Quantum Chemistry.

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, M. A. Sheikh, 2012, The journal of physical chemistry. A.

Partition coefficients of macrocyclic crown ethers in water–organic biphasic system: DFT/COSMO-RS approach

S. Ali, M. Shenoi, A. Boda, 2010 .

Mechanism unravelling for highly efficient and selective 99TcO4− sequestration utilising crown ether based solvent system from nuclear liquid waste: experimental and computational investigations

V. K. Mittal, C. P. Kaushik, A. Sengupta, 2022, RSC advances.

Adsorption of Gadolinium (Gd3+) Ions on the Dibenzo Crown Ether (DBCE) and Dicyclo Hexano Crown Ether (DCHCE) Grafted on the Polystyrene Surface: Insights from All Atom Molecular Dynamics Simulations and Experiments

J. Singh, S. Ali, A. Boda, 2019, The Journal of Physical Chemistry C.

Oxidation state selective sorption behavior of plutonium using N , N -dialkylamide functionalized carbon nanotubes: experimental study and DFT calculation

A. Sengupta, V. C. Adya, S. Ali, 2016 .

An amide functionalized task specific carbon nanotube for the sorption of tetra and hexa valent actinides: experimental and theoretical insight

A. Sengupta, S. Ali, A. Boda, 2016 .

Characterization of Thorium-Pyrazinoic acid complexation and its decorporation efficacy in human cells and blood.

Amit Kumar, Pranaw Kumar, Sourav Das, 2021, Chemosphere.

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 aqueous phase to organic phases with different dielectric constants

S. Ghosh, J. M. Joshi, S. Ali, 2013, Journal of Molecular Modeling.

From microhydration to bulk hydration of Sr2+ metal ion: DFT, MP2 and molecular dynamics study

J. Singh, Sandip Khan, S. Ali, 2012 .

From microhydration to bulk hydration of Rb+ metal ion: DFT, MP2 and AIMD simulation study

S. Ali, A. Boda, 2013 .

Benzene-centered tripodal diglycolamides: synthesis, metal ion extraction, luminescence spectroscopy, and DFT studies.

W. Verboom, J. Huskens, P. Mohapatra, 2017, Dalton transactions.

Diffusion, permeation and solubility of hydrogen, deuterium and tritium in crystalline tungsten: First principles DFT simulations

S. Mohan, K. T. Shenoy, A. Boda, 2020 .

Thorium decorporation efficacy of rationally-selected biocompatible compounds with relevance to human application.

Amit Kumar, B. Sadhu, N. Tiwari, 2019, Journal of hazardous materials.

Density functional theoretical analysis of structure, bonding, interaction and thermodynamic selectivity of hexavalent uranium (UO22+) and tetravalent plutonium (Pu4+) ion complexes of tetramethyl diglycolamide (TMDGA)

S. Pahan, S. Ali, A. Boda, 2015, Theoretical Chemistry Accounts.

DFT, MD Simulations and Experimental Analysis of Adsorptive Complexation and Isotope Separation of Gadolinium Ion with Macrocyclic Crown Ether Embedded Polymeric Resin

S. Ali, A. Boda, A. S. Singha Deb, 2022, Separation and Purification Technology.

Molecular engineering of functionalized crown ether resins for the isotopic enrichment of gadolinium: from computer to column chromatography

S. Mohan, S. Ali, A. K. Deb, 2017 .

Molecular modeling guided isotope separation of gadolinium with strong cation exchange resin using displacement chromatography

S. Ali, A. K. Deb, A. Boda, 2017 .

Aquatic interaction of uranium with two naturally ubiquitous pyrazine compounds: Speciation studies by experiment and theory.

Pranaw Kumar, N. Rawat, S. Ali, 2020, Chemosphere.

Anion assisted extraction of U(VI) in alkylammonium ionic liquid: Experimental and DFT studies

C. V. Rao, A. Rout, K. Venkatesan, 2021 .

Density functional theoretical assessment of titanium metal for adsorption of hydrogen, deuterium and tritium isotopes

S. Ali, A. Boda, N. Chandorkar, 2023, Theoretical Chemistry Accounts.

DFT and MD simulation supplemented experiments for isotopic fractionation of zinc compounds using a macrocyclic crown ether appended polymeric resin.

P. Sahu, S. Ali, A. Boda, 2020, Physical chemistry chemical physics : PCCP.

Structural effects of benzene-centered tripodal diglycolamides on extraction of trivalent f-cations into a room temperature ionic liquid

P. K. Mohapatra, W. Verboom, A. Leoncini, 2023, Journal of Molecular Liquids.

Elucidation of complexation of tetra and hexavalent actinides towards an amide ligand in polar and non-polar diluents: Combined experimental and theoretical approach

A. Sengupta, A. Deb, S. Ali, 2017 .

Scalar Relativistic Density Functional Theoretical Investigation of Higher Complexation Ability of Substituted 1,10-Phenanthroline over Bipyridine Towards Am3+ /Eu3+ Ions

S. Ali, A. Boda, 2019, Zeitschrift für anorganische und allgemeine Chemie.

Displacement chromatography of gadolinium isotopes with strong cation exchange resin using 1,2-cyclohexanedinitrilotetraacetic acid (CDTA)

A. K. Deb, A. Boda, S. M. Ali, 2024, Journal of Radioanalytical and Nuclear Chemistry.