PM
MURUGESAN PANNEERSELVAM
Research areas: Chemistry · Physical and Theoretical Chemistry · Crystallography and molecular interactions · Photochemistry and Electron Transfer Studies · Luminescence and Fluorescent Materials
0000-0002-4815-3837
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Publications (34)
- Unveiling the Electronic and Optoelectronic Behavior of Phenothiazine Derivatives through Theoretical Insights Save
- Facile modification of multi-resonance acceptors and donors in intramolecular TSCT-TADF emitters for OLEDs: a computational study Save
- Indole-capped gold nanoprisms as multifunctional nano-platforms: DNA binding, mercury sensing, and biological activities Save
- Theoretical Insights into ESIPT and GSIPT in Schiff Base Cu(II)-BSSMO Complexes: Substituent Effects Explored via DFT, Molecular Docking, and Dynamics Simulations for Optoelectronic and Biomedical Applications Save
- Structural effects of hydrogen bond donors on the stability of the hydrogen-bonded complexes of acetophenone in n-hexane at 303K: ultrasonic, spectroscopic and DFT investigations Save
- Methodological Approach Based on Structural Parameters, Vibrational Frequencies, and MMFF94 Bond Charge Increments for Platinum-Based Compounds Save
- Optimizing Nickel Complex With Thiosemicarbazone for Viral (SARS‐CoV‐2) Applications and Cancer Therapy: Synthesis, DFT Calculations, Molecular Docking, Molecular Dynamics Simulations, and Anticancer Activity Save
- A theoretical investigation of heavy atom and oxidation effects in MR-TADF emitters for OLEDs: a combined DFT, double hybrid DFT, CCSD, and QM/MM approaches Save
- Photophysical, thermodynamic and molecular docking studies on the comparative binding interaction of biosynthesized silver nanoparticles with homologous serum proteins: a comprehensive analysis of the interaction mechanisms at both the molecular and nano… Save
- Unveiling the influence of oxidation state and heavy atom effects in chalcogen group on boron centered D(X)BNA core: a computational study on RTP versus TADF Save
- Computational Study on the Proton Reduction Potential of Co, Rh, and Ir Molecular Electrocatalysts for the Hydrogen Evolution Reaction Save
- An Insight Into Experimental and Theoretical Investigation of Structure, Photophysical Property by ESIPT Processes and Biological Activities of Schiff Base Copper Complex Save
- Investigating CO2 electro-reduction mechanisms: DFT insight into earth-abundant Mn diimine catalysts for CO2 conversions over hydrogen evolution reaction, feasibility, and selectivity considerations Save
- Parallel Plate Capacitor Model at the Nanoscale for Stable and Gigantic SERS Activity of the 4-MBA@R-AuNP–4-MBA@R-AuNP System Save
- Multifaceted exploration of acylthiourea compounds: In vitro cytotoxicity, DFT calculations, molecular docking and dynamics simulation studies Save
- Exploring electron donor and acceptor effects: DFT analysis of ESIPT/GSIPT in 2-(oxazolinyl)-phenols for photophysical and luminophore enhancement Save
- A theoretical study on radical scavenging activity of phenolic derivatives naturally found within Alternaria alternata extract Save
- Structure and interaction in 2D organized assemblies of cationic lipids with tryptophan: an experimental and computational investigation Save
- Reciprocity of CO⋯π interactions with the dominant anion–π on fullerene (C60)– amine-based organocatalysts: a mechanistic elucidation for additionvs.decarboxylation reaction Save
- Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies Save