Theoretical & Computational Chemistry Group
PhD Positions Available! Contact: param@nitc.ac.in
2023
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89. "A Neutral Planar Four-Membered Si2B2 2π-Aromatic Ring" S. K. Kushvaha, P. Kallenbach, S. S. Rohman, M. K. Pandey, Z. Hendi, F. Rüttger, R. Herbst-Irmer, D. Stalke, P. Parameswaran and H. W. Roesky, J. Am. Chem. Soc., 2023, 145, 25523. https://doi.org/10.1021/jacs.3c09131
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88. "Lewis Acid Stabilized Diatomic Molecules of Group 14: A Computational Study on [(CO)4Fe]2E2, E = C, Si, Ge, Sn, Pb." S. Kumar, P. Parameswaran, A. Jana and E. D. Jemmis, J. Phys. Chem. A. 2023, 127, 9442. https://doi.org/10.1021/acs.jpca.3c04376
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87. "Substituent Controlled Photophysical Responses in Dihydropyridine Derivatives and their Application in the Detection of Volatile Organic Contaminants" K Shuruooque, D. Mathew, P. Parameswaran, S. S Anjaly, U. K. Narayanan, C. Lakshmi, J. Org. Chem. 2023, 88, 15007. https://doi.org/10.1021/acs.joc.3c01455.
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86. "Inorganometallic Allenes [(Mn(η5-C5H5)(CO)2)2(μ-E)] (E = Si – Pb): Bis Allylic Anionic Delocalisation Similar to Organometallic Allene but Differential σ-Donation and π-Backdonation" P. Parvathy, P. Parameswaran, Phys. Chem. Chem. Phys., 2023, 25, 26526. https://doi.org/10.1039/D3CP03211F
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85. "Organometallic Allene [(μ-C)(Fe(CO)4)2]: Bridging Carbon showing Transformation from Classical Electron-Sharing Bonding to Double σ-Donor and Double π-Acceptor Ligation." P. Parvathy, P. Parameswaran, ChemPhysChem 2023, 24, e202300528. http://dx.doi.org/10.1002/cphc.202300528.
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84. "Organic vs Organometallic allene: Preference towards Allylic Anionic Delocalisation, Dative Bonding and Tunable Reactivity."
P. Parvathy, P. Parameswaran, Organometallics 2023, 42, 2005. https://doi.org/10.1021/acs.organomet.3c00219.
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83. "Effect of Geometrical and Electronic Alteration on the n → π* Vertical Excitation Energy and Thermodynamic Stability of Locked Azobenzene (LAB) with Protein Confinement." R. Cholasseri, P. Parameswaran, International Journal of Quantum Chemistry 2023. 123, e27215. DOI: 10.1002/qua.27215.
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82. "Synthesis and Characterization of Substituted Phosphasilenes and its Rare Homologue Stibasilene >Si=Sb-." M. Nazish, C. M. Legendre, R. Herbst-Irmer, S. Muhammed, P. Parameswaran, D. Stalke, H. W. Roesky, Chemistry—A European Journal 2023, 29, e202300791. DOI: 10.1002/chem.202300791.
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81. "A Neutral Borylene and its Conversion to a Radical by Selective Hydrogen Transfer." M. Nazish, C. M. Legendre, Y. Ding, B. Schluschaß, B. Schwederski, R. Herbst-Irmer, P. Parvathy, P. Parameswaran, D. Stalke, W. Kaim, H. W. Roesky, Inorganic Chemistry 2023, 62, 9343. DOI: 10.1021/acs.inorgchem.3c00211.
80. "Neutral Three Membered 2π Aromatic Beryllacycle having σ hole." S. Parambath, P. Parameswaran, Chemistry Select 2023, 8, e202301403. DOI: 10.1002/slct.202301403.
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79. "Dual Chromophoric Meso-Aryl BODIPYs with Aggregation Induced Red-Emission Characteristics: Optical Properties and their Application in Fe3+ Detection." D. Mathew, P. Parameswaran, European Journal of Inorganic Chemistry 2023, e202300112. DOI: 10.1002/ejic.202300112.
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78. "Four-Membered Bimetallic Carbon Complex [(MCp*)2(NPh)(C)] (M = Fe, Ru, Os) - An Ambiphilic Carbene with Lone Pair and σ-Hole Reactivity." P. Parvathy, P. Parameswaran, Chemistry: A European Journal 2023, 29, e202300582. DOI: 10.1002/chem.202300582.
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77. "Hydrogen-Bonding Receptor substituted BODIPYs as Selective ON-OFF Fluorimetric Sensors for Fluoride Ions in Polar Aprotic Organic Solvents - A Molecular-level Understanding based on Experimental and Theoretical Studies." D. Mathew, C. Arunkumar, S. Sujatha, P. Parameswaran, Journal of Photochemistry & Photobiology, A: Chemistry 2023, 442, 114780. DOI: 10.1016/j.jphotochem.2023.114780.
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76. "Dative Quadruple Bonds between d 10 Transition Metals and Beryllium in BeM(PMe 3 ) 2 and BeM(CO) 2 (M = Ni, Pd, and Pt) Complexes – Transition Metal Fragments as Six-Electron Donor and Two-Electron Acceptor." S. Parambath, V. Thannangalath, P. Parameswaran, Journal of Computational Chemistry 2023, 44, 1645. DOI: 10.1002/jcc.27115.
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75. "Meso-Carbazole decorated BODIPYs - An Electron Donor-Acceptor System with Excellent FluoroSolvato/Vapochromic Behavior, Aggregation-Induced Emission, and Antileishmanial Activity." D. Mathew, S. Sasidharan, P. Saudagar, S. Sujatha, P. Parameswaran, New Journal of Chemistry 2023, 47, 8277. DOI: 10.1039/D3NJ00747B.
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74. "Compounds with Alternating Single and Double Bonds of Antimony and Silicon; Isoelectronic to Ethane-1,2-diimine."M. Nazish, C. M. Legendre, N. Graw, R. Herbst-Irmer, S. Muhammed, P. Parameswaran, D. Stalke, H. W. Roesky, Inorganic Chemistry 2023, 62, 9306. DOI: 10.1021/acs.inorgchem.2c03695.
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