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1. Unusual behavior of Stokes–Einstein relation in liquid mixtures

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7. Aggregation Behavior of Nitrilotriacetamide (NTAmide) Ligands in Thorium(IV) Extraction from Acidic Medium: Small-Angle Neutron Scattering, Fourier Transform Infrared, and Theoretical Studies

13. BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design

14. Sequestration of Np4+ and NpO22+ ions by using diglycolamide-functionalized azacrown ethers in C8mim·NTf2 ionic liquid: Extraction, spectroscopic, electrochemical and DFT studies

17. Density Functional Theoretical Assessment of Titanium Metal for Adsorption of Hydrogen, Deuterium and Tritium Isotopes

18. Role of ligand spacer length of a tripodal amide on uranium(vi) and plutonium(iv) complexation: synthesis, solvent extraction, liquid membrane transport and theoretical studies

19. In Situ Preconcentration during the Di-(2-ethylhexyl) Phosphoric Acid-Assisted Dissolution of Uranium Trioxide in an Ionic Liquid: Spectroscopic, Electrochemical, and Theoretical Studies

20. Highly efficient diglycolamide-functionalized dendrimers for the sequestration of tetravalent actinides

21. Combined experiments and atomistic simulations for understanding the effect of ZnO on the microscopic network of sodium silicate and sodium borosilicate glasses

22. Molecular dynamics simulations of simplified sodium borosilicate glasses: the effect of composition on structure and dynamics

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

24. The aqueous interaction of neodymium with two omni existent biomoieties - a mechanistic understanding by experimental and theoretical studies

25. Exploring functionalized titania for task specific application of efficient separation of trivalent f-block elements

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

27. 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

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

29. Highly efficient N‑pivot tripodal diglycolamide ligands for trivalent f‑cations

30. Molecular Dynamics Simulation of Amorphous SiO2, B2O3, Na2O–SiO2, Na2O–B2O3, and Na2O–B2O3–SiO2 Glasses with Variable Compositions and with Cs2O and SrO Dopants

32. 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

33. Complexation of CMPO with trivalent f-cations in ionic liquid medium: Solvent extraction, spectroscopic, EXAFS and DFT studies

34. Understanding of interfacial tension and interface thickness of liquid/liquid interface at a finite concentration of alkyl phosphate by molecular dynamics simulation

35. 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

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

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

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

39. Ligand architectural effect on coordination, bonding, interaction, and selectivity of Am(iii) and Ln(iii) ions with bitopic ligands: synthesis, solvent extraction, and DFT studies

40. Density functional theoretical tailoring of electronic effect through various substituent on Calix[4]arene-crown-6 for efficient Cs+ ion encapsulation and extraction

41. Macrocyclic host appended carbon nanotubes for selective adsorption of metal ions: combined experimental, DFT and MD studies

42. Structure, Dynamics, and Adsorption of Charged Guest within the Nanocavity of Polymer-Functionalized Neutral Macrocyclic Host

43. Molecular Facts on the Structure and Dynamics of Electrolyte Species in Cu–Cl Cycle for Hydrogen Generation: An Insight from Molecular Dynamic Simulations

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

45. Pyridine diglycolamide: A novel ligand for plutonium extraction from nitric acid medium

46. Dipicolinamide functionalized titania for highly efficient sorption of tetra and hexavalent actinide

47. Deciphering the curved profile of uranyl ions at the aqueous-organic interface by atomistic simulations

49. Partitioning of Cs+ and Na+ ions by dibenzo-18-crown-6 ionophore in biphasic aqueous systems of octanol and ionic liquid

50. Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study