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Browsing by Author Prince Makarios Paul, S

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Issue DateTitleAuthor(s)
2023-09-11COMPUTATIONAL STUDY ON ALKALI AND ALKALINE EARTH METAL DECORATED B20 CLUSTER FOR HYDROGEN STORAGE APPLICATIONParimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
2024COMPUTATIONAL STUDY ON ALKALI AND ALKALINE EARTH METAL DECORATED B20 CLUSTER FOR HYDROGEN STORAGE APPLICATIONParimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
2022-07-09A DFT STUDY OF HALOGEN (F−, CL−, AND BR−) ENCAPSULATED GA12X12 (X = N, P, AND AS) NANOCAGES FOR SODIUM-ION BATTERIESParimala Devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Selvarengan, Paranthaman; Abiram, Angamuthu
2023-11ELECTROCHEMICAL PROPERTIES OF ENDOHEDRAL HALIDE (F−, CL− AND BR−) ENCAPSULATED MG12O12 NANOCAGE FOR METAL-ION BATTERIESParimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
2024-01-31ENHANCED HYDROGEN STORAGE OF ALKALINE EARTH METAL-DECORATED BN (N = 3–14) NANOCLUSTERS: A DFT STUDYParimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
2022-08-15FEASIBILITY OF HALIDE (F−, CL− AND BR−) ENCAPSULATED BE12O12 NANOCAGES AS POTENTIAL ANODE FOR METAL-ION BATTERIES – A DFT-D3 APPROACHParimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu
2024-02-26IMPACT OF VENOMOUS AGENT X (VX) ADSORPTION ON THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN NANOSHEET, NANOTUBE AND NANOCAGE-A DFT-D3 STUDYPrince Makarios Paul, S; Parimala devi, D; Praveena, G; Selvarengan, P; Jeba Beula, R; Abiram, A
2023INVESTIGATION OF DIHYDROGEN BONDED INTERACTION IN X3CH⋅⋅⋅HNA, X2CH2⋅⋅⋅HNA (X = F, CL, AND BR) BINARY AND TERNARY COMPLEXES: A DFT AND DFT-D3 APPROACHParimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Jeba Beula, R; Abiram, Angamuthu
2024-03THEORETICAL INSIGHTS ON THE INTERACTION BETWEEN P-SYNEPHRINE AND METFORMIN: A DFT, QTAIM AND DRUG-LIKENESS INVESTIGATIONPrince Makarios Paul, S; Parimala Devi, D; Abisha Nancy, Sukumar; Praveena, G; Jeba Beula, R; Abiram, A
2022-03-03THEORETICAL INVESTIGATION ON THE INTERACTION BETWEEN METFORMIN AND FERULIC ACID - A DFT APPROACHPrince Makarios Paul, S; Parimala Devi, D; Praveena, G; Jeba Beula, R; Haris, M; Abiram, A
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