Computational methods for adsorption study in wastewater treatment
Computation methods or molecular simulations can be used to identify materials with high
adsorption capacity for wastewater treatment rapidly. They can also provide complementary …
adsorption capacity for wastewater treatment rapidly. They can also provide complementary …
Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis
The surface-modified nanomaterials are considered effective drug carriers due to their high
electronic sensitivity and reactivity towards various drug molecules. In this work, we have …
electronic sensitivity and reactivity towards various drug molecules. In this work, we have …
Doubly doped graphene as gas sensing materials for oxygen-containing gas molecules: A first-principles investigation
Recently, defective graphene (DG) are being highly studied nanosheet as a gas sensor. To
investigate the adsorption behavior of oxygen containing gas molecules such as CO, NO …
investigate the adsorption behavior of oxygen containing gas molecules such as CO, NO …
In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
After the successful synthesis of graphene/hexagonal boron nitride (h-BN) heterostructures,
research works have been carried out for their plausible real-world device applications …
research works have been carried out for their plausible real-world device applications …
Investigation of the adsorption behavior of the anti-cancer drug hydroxyurea on the graphene, BN, AlN, and GaN nanosheets and their doped structures via DFT and …
To reduce the direct side effects of chemotherapy, researchers are trying to establish a new
approach of a drug-delivery system using nanomaterials. In this study, we investigated …
approach of a drug-delivery system using nanomaterials. In this study, we investigated …
Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights
To minimize the side effects of chemotherapeutic drugs and enhance the effectiveness of
cancer treatment, it is necessary to find a suitable drug delivery carrier for anticancer drugs …
cancer treatment, it is necessary to find a suitable drug delivery carrier for anticancer drugs …
A comparative DFT study of borophene as a promising drug delivery vehicle for carmustine and nitrosourea anti-cancer drugs
Various techniques have been devised so far to enhance cancer treatment efficacy and
address drug conflicts. We explored Borophene (B 36) as a nanocarrier for the anti-cancer …
address drug conflicts. We explored Borophene (B 36) as a nanocarrier for the anti-cancer …
A comparative DFT investigation on the structural, electric, thermodynamic, and optical properties of the pristine and various metals and nonmetals (Li, Be, B, N, O, and …
In recent times 2D nanosheets have come to the fore of the attention of researchers due to
their unique properties. In this work, the comparative studies between graphene and silicene …
their unique properties. In this work, the comparative studies between graphene and silicene …
Exploring the adsorption ability with sensitivity and reactivity of C 12–B 6 N 6, C 12–Al 6 N 6, and B 6 N 6–Al 6 N 6 heteronanocages towards the cisplatin drug: a DFT …
The DFT study on the adsorption behaviour of the C24, B12N12, and Al12N12 nanocages
and their heteronanocages towards the anticancer drug cisplatin (CP) was performed in gas …
and their heteronanocages towards the anticancer drug cisplatin (CP) was performed in gas …
Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery …
In this work, the sensitivity and reactivity of graphene like 2D nanosheets such as BNNS,
AlNNS, GaNNS and InNNS towards ciclopirox (CPX), 5-fluorouracil (5-FU) and nitrosourea …
AlNNS, GaNNS and InNNS towards ciclopirox (CPX), 5-fluorouracil (5-FU) and nitrosourea …