| Issue Date | Title | Author(s) |
| 2024-08 | ADSORPTION BEHAVIOR OF VX NERVE AGENT ON X12Y12 NANOCAGES: A DENSITY FUNCTIONAL THEORY STUDY | Prince Makarios Paul, S; Parimala devi, D; Praveena, G; Jeba Beula, R |
| 2023-09-11 | COMPUTATIONAL STUDY ON ALKALI AND ALKALINE EARTH METAL DECORATED B20 CLUSTER FOR HYDROGEN STORAGE APPLICATION | Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu |
| 2024 | COMPUTATIONAL STUDY ON ALKALI AND ALKALINE EARTH METAL DECORATED B20 CLUSTER FOR HYDROGEN STORAGE APPLICATION | Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu |
| 2022-07-09 | A DFT STUDY OF HALOGEN (F−, CL−, AND BR−) ENCAPSULATED GA12X12 (X = N, P, AND AS) NANOCAGES FOR SODIUM-ION BATTERIES | Parimala Devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Selvarengan, Paranthaman; Abiram, Angamuthu |
| 2023-11 | ELECTROCHEMICAL PROPERTIES OF ENDOHEDRAL HALIDE (F−, CL− AND BR−) ENCAPSULATED MG12O12 NANOCAGE FOR METAL-ION BATTERIES | Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu |
| 2024-01 | ENHANCED HYDROGEN STORAGE OF ALKALINE EARTH METAL-DECORATED BN (N = 3-14) NANOCLUSTERS: A DFT STUDY | Parimala Devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu |
| 2024-01-31 | ENHANCED HYDROGEN STORAGE OF ALKALINE EARTH METAL-DECORATED BN (N = 3–14) NANOCLUSTERS: A DFT STUDY | Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu |
| 2022-08-15 | FEASIBILITY OF HALIDE (F−, CL− AND BR−) ENCAPSULATED BE12O12 NANOCAGES AS POTENTIAL ANODE FOR METAL-ION BATTERIES – A DFT-D3 APPROACH | Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Abiram, Angamuthu |
| 2024-02-26 | IMPACT OF VENOMOUS AGENT X (VX) ADSORPTION ON THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN NANOSHEET, NANOTUBE AND NANOCAGE-A DFT-D3 STUDY | Prince Makarios Paul, S; Parimala devi, D; Praveena, G; Selvarengan, P; Jeba Beula, R; Abiram, A |
| 2024 | INVESTIGATION OF ALUMINUM NITRATE NANOTUBE AS THE SMART CARRIERS FOR TARGETED DELIVERY OF GEMCITABINE ANTI-LUNG CANCER DRUG | Nancy Sukumar, Abisha; Prince Makarios Paul, S; Gopalan, Praveena; Angamuthu, Abiram |
| 2023 | INVESTIGATION OF DIHYDROGEN BONDED INTERACTION IN X3CH⋅⋅⋅HNA, X2CH2⋅⋅⋅HNA (X = F, CL, AND BR) BINARY AND TERNARY COMPLEXES: A DFT AND DFT-D3 APPROACH | Parimala devi, Duraisamy; Prince Makarios Paul, S; Praveena, Gopalan; Jeba Beula, R; Abiram, Angamuthu |
| 2024-03 | THEORETICAL INSIGHTS ON THE INTERACTION BETWEEN P-SYNEPHRINE AND METFORMIN: A DFT, QTAIM AND DRUG-LIKENESS INVESTIGATION | Prince Makarios Paul, S; Parimala Devi, D; Abisha Nancy, Sukumar; Praveena, G; Jeba Beula, R; Abiram, A |
| 2022-03-03 | THEORETICAL INVESTIGATION ON THE INTERACTION BETWEEN METFORMIN AND FERULIC ACID - A DFT APPROACH | Prince Makarios Paul, S; Parimala Devi, D; Praveena, G; Jeba Beula, R; Haris, M; Abiram, A |
