M
Manikandan Paranjothy
Researcher at Indian Institute of Technology, Jodhpur
Publications - 27
Citations - 238
Manikandan Paranjothy is an academic researcher from Indian Institute of Technology, Jodhpur. The author has contributed to research in topics: Dissociation (chemistry) & Chemistry. The author has an hindex of 7, co-authored 20 publications receiving 172 citations. Previous affiliations of Manikandan Paranjothy include Texas Tech University.
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Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory
TL;DR: In this paper, a Hessian-based predictor-corrector algorithm and a high-accuracy Hessian updating algorithm are described for enhancing the efficiency of direct dynamics simulations, in which an ensemble of trajectories is calculated which represents the experimental and chemical system under study.
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Star-Shaped ESIPT-Active Mechanoresponsive Luminescent AIEgen and Its On–Off–On Emissive Response to Cu2+/S2–
Balamurugan Tharmalingam,Moorthy Mathivanan,Ganesh Dhamodiran,Kailasam Saravana Mani,Manikandan Paranjothy,Balasubramanian Murugesapandian +5 more
TL;DR: The design and construction of versatile star-shaped intramolecular charge transfer (ICT) and ESIPT-active mechanoresponsive and aggregation-induced emissive (AIE) luminogen triaminoguanidine-diethylaminophenol (LH3) conjugate is reported, which exhibits mechanochromic fluorescence behavior upon external grinding.
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Analysis of Molecular Interaction of Drugs within β-Cyclodextrin Cavity by Solution-State NMR Relaxation.
TL;DR: The report presents the possibility of utilizing NMR relaxation data, a more cost-effective experiment, to calculate internuclear distances in the case of drug-supramolecule complexes that are generally obtained by extremely time consuming two-dimensional nuclear Overhauser enhancement-based methods.
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Mechanism of Thiolate-Disulfide Exchange: Addition-Elimination or Effectively SN2? Effect of a Shallow Intermediate in Gas-Phase Direct Dynamics Simulations
TL;DR: Direct dynamics trajectory simulations were performed for two examples of the thiolate-disulfide exchange reaction, that is, HS(-) + HSSH and CH(3)S (-) + CH( 3)SSCH(3), where the mechanism is addition-elimination, with several trajectories sampling the intermediate for long times.
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Unimolecular decomposition of formamide via direct chemical dynamics simulations.
TL;DR: In the present work, unimolecular decomposition of formamide in the electronic ground state was investigated by classical direct chemical dynamics simulations using the density functional B3LYP/aug-cc-pVDZ level of electronic structure theory.