Computational Tools and Techniques in Designing Ligands for the Selective Separation of Actinide and Lanthanide: A Review

C Ebenezer, RV Solomon - Comments on Inorganic Chemistry, 2024 - Taylor & Francis
The development of density functional theory (DFT) has significantly enhanced the use of
computational chemistry as a tool in the design and development of ligands for the …

Theoretical insights into the substitution effect of phenanthroline derivatives on Am (III)/Eu (III) separation

XP Lei, QY Wu, CZ Wang, JH Lan, ZF Chai… - Inorganic …, 2023 - ACS Publications
Separation of trivalent actinides (An (III)) and lanthanides (Ln (III)) poses a huge challenge in
the reprocessing of spent nuclear fuel due to their similar chemical properties. N, N …

Judd-Ofelt, urbach energy and geometrical optimization study of orange light emitting samarium (III) complexes with heterocyclic ligands for application in …

P Ahlawat, S Bhayana, V Lather, S Khatri, P Kumari… - Optical Materials, 2022 - Elsevier
Six luminescent samarium (III) complexes which include one binary and five ternary
complexes were synthesized with 1-ethyl-6-fluoro-1, 4-dihydroxy-4-oxo-7-(1-piperazinyl)-3 …

Theoretical insights into the separation of Am (III)/Eu (III): designing ligands based on a preorganization strategy

XP Lei, QY Wu, CZ Wang, JH Lan, ZF Chai… - Dalton …, 2022 - pubs.rsc.org
Separation of trivalent actinide (An (III)) and lanthanide (Ln (III)) is a worldwide challenge of
nuclear waste treatment. Designing ligands with efficient An (III)/Ln (III) separation …

Computational assessment of amino acid-coupled benzanthrone 2-aminoacetamides as molecular probes for insulin amyloid fibril visualization

RR Francis, C Ebenezer, RV Solomon… - New Journal of …, 2023 - pubs.rsc.org
Fluorescent proteins are currently the most extensively studied fluorescent markers used in
bio-imaging, and many such fluorescent markers are used in research to label amino acids …

Role of sulphur and oxygen in phosphine ligands in the extraction process of Am3+ over Eu3+ ions in water medium–A theoretical study

C Ebenezer, RV Solomon - Journal of Molecular Liquids, 2023 - Elsevier
Spent nuclear fuel management, particularly the separation of minor actinides, is critical to
the continued growth of the nuclear industry and to address the global energy crisis …

Exploring non-covalent interactions between caffeine and ascorbic acid: their significance in the physical chemistry of drug efficacy

AB Abraham, AY Alzahrani, R Thomas - Zeitschrift für Physikalische …, 2024 - degruyter.com
Drug–drug interactions occur when two or more molecules interact, potentially altering their
effectiveness and cause adverse effect to human health. Caffeine is known to interact with …

Deciphering the structure-property relationship and antioxidant mechanisms of trehalose–an in-silico approach

KHD Prasad, C Ebenezer, RV Solomon… - Journal of Molecular …, 2023 - Elsevier
Abstract Reactive Oxygen Species (ROS) have attracted significant attention among
researchers as they play a role in cell death when produced excessively. To address this …

Conjugation-modulated optoelectronic and anti-corrosion properties of pyrrole oligomer: Insights from DFT/TD-DFT analysis

D Gajalakshmi, V Tamilmani, C Ebenezer… - Journal of Molecular …, 2024 - Elsevier
To investigate the influence of π-conjugation on optical properties, models of Pyrrole
oligomers with varying π-bridge lengths, ranging from 1 to 5, were constructed. The π-bridge …

Why trans and not cis?–Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar [5] arene

S Peters, C Ebenezer, E Varathan… - Physical Chemistry …, 2022 - pubs.rsc.org
The separation of mixtures of isomers is a daunting task. It is found that perethylated pillar [5]
arene can separate trans-dichloroethene from its cis isomer. This work deals with the host …