A review on the use of DFT for the prediction of the properties of nanomaterials
Nanostructured materials have gained immense attraction because of their extraordinary
properties compared to the bulk materials to be used in a plethora of applications in myriad …
properties compared to the bulk materials to be used in a plethora of applications in myriad …
First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery
The adsorption properties and most possible interactions of hydroxyurea (HU), 5-fluorouracil
(5-FU), carmustine (CMU), 6-mercaptopurine (6-MP), ifosfamide (IFO), and chloromethane …
(5-FU), carmustine (CMU), 6-mercaptopurine (6-MP), ifosfamide (IFO), and chloromethane …
Computational Design of 2D Phosphorus Nanostructures for Renewable Energy Applications: A Review
Elemental phosphorus in its various allotropes has received tremendous research attention
recently due to its intriguing electronic and structural properties. Notably, the application of …
recently due to its intriguing electronic and structural properties. Notably, the application of …
Intermetallics with sp-d orbital hybridization: morphologies, stabilities and work functions of In-Pd particles at the nanoscale
C Lapointe, E Gaudry - Nanoscale Horizons, 2024 - pubs.rsc.org
The field of intermetallic catalysts, alloying a p-block and a transition metal to form a pM-TM
bimetallic, is experiencing robust growth, emerging as a vibrant frontier in catalysis research …
bimetallic, is experiencing robust growth, emerging as a vibrant frontier in catalysis research …
[HTML][HTML] Ab initio predictions of graphite-like phase with anomalous grain boundaries and flexoelectricity from collapsed carbon nanotubes
Although large-radius carbon nanotubes (CNTs) are now available in macroscopic
quantities, little is known about their condensed phase. Large-scale density functional theory …
quantities, little is known about their condensed phase. Large-scale density functional theory …