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Issue DateTitleAuthor(s)
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
2022-06-15INVESTIGATION OF N–H⋅⋅⋅H–M DIHYDROGEN BONDED INTERACTIONS IN ADENINE, CYTOSINE, GUANINE, AND THYMINE WITH H–M (M = LI AND NA) COMPLEXES: A DFT STUDYParimala devi, Duraisamy; Praveena, Gopalan; 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
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
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
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
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

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