Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines von Arokiyanathan, Agnes Lincy, Lakshmipathi, Senthilkumar

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Chemical Properties of Lithium Cluster (Li x , x = 2–8) on Stone–Wales Defect Graphene Sheet: A DFT Study von Arokiyanathan, Agnes Lincy, Panjulingam, Nandhini, Lakshmipathi, Senthilkumar

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Effect of metal substitution (Mg, Sc) and functionalization (H, F, NH2, CH3, OH, CHO, and COOH) on the absorption properties of phthalocyanines – A TDDFT study von Arokiyanathan, Agnes Lincy, Lakshmipathi, Senthilkumar

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Impact of functional groups substitution on the molecular properties of magnesium and scandium phthalocyanines von Arokiyanathan, Agnes Lincy, Lakshmipathi, Senthilkumar

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Adsorption and sensing properties of non-planar π surfaces towards high energy molecules: A density functional theory study von Lakshmipathi, Senthilkumar, Arokiyanathan, Agnes Lincy, Ramasamy, Vidhyashree

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Theoretical study on the interaction of CO2 and H2O molecules with metal doped-fluorinated phthalocyanines von Arokiyanathan, Agnes Lincy, Senthilkumar Lakshmipathi

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H, OH and COOH functionalized magnesium phthalocyanine as a catalyst for oxygen reduction reaction (ORR) – A DFT study von Thiruppathiraja, Thangaraj, Arokiyanathan, Agnes Lincy, Aazaad, Basheer, Silviya, Ramesh, Lakshmipathi, Senthilkumar

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Theoretical study on the interaction of CO2 and H2O molecules with metal doped-fluorinated phthalocyaninesElectronic supplementary information (ESI) available: Optimized configurat... von Arokiyanathan, Agnes Lincy, Lakshmipathi, Senthilkumar

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Theoretical study on the interaction of CO 2 and H 2 O molecules with metal doped-fluorinated phthalocyanines von Arokiyanathan, Agnes Lincy, Lakshmipathi, Senthilkumar

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Pyrrolic, pyridinic, and graphitic sumanene as metal‐free catalyst for oxygen reduction reaction – A density functional theory study von Thiruppathiraja, Thangaraj, Arokiyanathan, Agnes Lincy, Lakshmipathi, Senthilkumar

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Synthesis of metal-free nitrogen-enriched porous carbon and its electrochemical sensing behavior for the highly sensitive detection of dopamine: Both experimental and theoretical i... von Kasturi, Palanisamy Rupa, Aparna, Trichy Kuppusamy, Arokiyanathan, Agnes Lincy, Lakshmipathi, Senthilkumar, Sivasubramanian, Ramanathan, Lee, Yun Sung, Selvan, Ramakrishnan Kalai

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Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation von Arokiyanathan, Agnes Lincy, Lakshmipathi, Senthilkumar

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Molecular properties of metal difluorides and their interactions with CO 2 and H 2 O molecules: a DFT investigation von Arokiyanathan, Agnes Lincy, Lakshmipathi, Senthilkumar

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