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 …
computational chemistry as a tool in the design and development of ligands for the …
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 …
bio-imaging, and many such fluorescent markers are used in research to label amino acids …
Do mono- or diphenol substitutions in phenanthroline-based ligands serve in effective separation of Am3+/Eu3+ ions?- Insights from DFT calculations
S Vinod, C Ebenezer, RV Solomon - Separation Science and …, 2023 - Taylor & Francis
Partitioning of trivalent actinides (An (III)) from lanthanides (Ln (III)) during Spent Nuclear
Fuel (SNF) reprocessing presents a major challenge due to the exhibition of very similar …
Fuel (SNF) reprocessing presents a major challenge due to the exhibition of very similar …
Why trans and not cis?–Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar [5] arene
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 …
arene can separate trans-dichloroethene from its cis isomer. This work deals with the host …
Molecular engineering of BODIPY-bridged fluorescent probes for lysosome imaging–a computational study
P Joby, R Ramasamy, RV Solomon… - Physical Chemistry …, 2024 - pubs.rsc.org
Lysosome imaging plays an important role in diagnosing many diseases and understanding
various intracellular processes. Recently, B0 was reported as a fluorescent probe capable of …
various intracellular processes. Recently, B0 was reported as a fluorescent probe capable of …
Exploring electron donor and acceptor effects: DFT analysis of ESIPT/GSIPT in 2-(oxazolinyl)-phenols for photophysical and luminophore enhancement
M Panneerselvam, RR Francis, S Nathiya… - The Journal of …, 2024 - pubs.aip.org
Understanding excited-state intramolecular proton transfer (ESIPT) is essential for designing
organic molecules to enhance photophysical and luminophore properties in the …
organic molecules to enhance photophysical and luminophore properties in the …
Trianglimine‐Mediated Selective Sieving of Cis Isomer from the Mixture of Dihaloethenes: A Combined Molecular Dynamics and DFT Investigation
JE Noble, C Ebenezer, RV Solomon - ChemPhysChem, 2023 - Wiley Online Library
The manufacture of alkenyl halides on a larger scale often results in the formation of a
mixture of isomers, each having individual significant applications while their separation …
mixture of isomers, each having individual significant applications while their separation …
Rational Design of Selenophene‐infused BODIPY Molecules as Fluorogenic Probes for Lung Tumor Imaging–A Computational Approach
The BODIPY based molecules show promising properties towards bioimaging applications
due to its structural flexibility and versatile optoelectronic characteristic features. Among …
due to its structural flexibility and versatile optoelectronic characteristic features. Among …