Graphynes and graphdiynes for energy storage and catalytic utilization: Theoretical insights into recent advances
Carbon allotropes have contributed to all aspects of people's lives throughout human
history. As emerging carbon-based low-dimensional materials, graphyne family members …
history. As emerging carbon-based low-dimensional materials, graphyne family members …
Transforming graphdiyne-like boron nitride monolayer into single-atom adsorbent for CO2 adsorption
J Yin, J Zhang, Y Zhang, H Ran, J He, L Zhu… - Separation and …, 2024 - Elsevier
Developing an efficient adsorbent with optimal absorption capacity for carbon dioxide (CO 2)
has always been a significant issue. Recently, single-atom adsorbents (SAAs) have been …
has always been a significant issue. Recently, single-atom adsorbents (SAAs) have been …
Magnetic and thermodynamic properties of monolayer graphdiyne-like
N Si, YL Zhang, W Jiang - Computational Materials Science, 2021 - Elsevier
Magnetic and thermodynamic properties of a monolayer graphdiyne-like described by Ising
model were examined by effective-field theory with correlations. Within a range of typical …
model were examined by effective-field theory with correlations. Within a range of typical …
Unveiling regularities of B12N12-X nanocages as a drug delivery vehicle for the nitrosourea: the influence of periods and groups
Y Zhang, Y Luo, L Tang, E Mingyan, J Hu - Journal of Molecular Liquids, 2024 - Elsevier
Cancer treatment has long been a topic of interest and the use of small molecule targeted
drugs has highlighted the potential of nanomaterials as carriers for reducing drug side …
drugs has highlighted the potential of nanomaterials as carriers for reducing drug side …
Size dependence in the electronic and optical properties of a BN analogue of two-dimensional graphdiyne: A theoretical study
In this study, we propose a new type of a BN analogue of two-dimensional (2D) graphdiyne.
By DFTB, we carried out the changes in the electronic and optical properties of BNdiyne …
By DFTB, we carried out the changes in the electronic and optical properties of BNdiyne …
Ab initio calculations on structure and stability of BN/CC isosterism in azulene
Herein, we investigated the thermodynamic stability and opto-electronic properties of a
newly BN-doped azulene. The gas-phase formation enthalpies of 11 BN-doped azulene …
newly BN-doped azulene. The gas-phase formation enthalpies of 11 BN-doped azulene …
Investigation of transition metals (Ag, Au, Pd, Pt and Ru)-doped boron nitride nanocarrier for drug delivery process of favipiravir: An intuition from DFT
MA Matin, M Alauddin, MM Islam - Journal of Molecular Liquids, 2024 - Elsevier
The scientific community is keenly interested in developing efficient drug delivery systems
using B 12 N 12, particularly for carrying anti-influenza drugs like Favipiravir (FAV) against …
using B 12 N 12, particularly for carrying anti-influenza drugs like Favipiravir (FAV) against …
Influence of Alkali Metal Doping and BN Substitution on the Second-Order Nonlinear Optical Properties of Graphyne: A Theoretical Perspective
N Hou, XH Fang - Inorganic Chemistry, 2022 - ACS Publications
The electronic and nonlinear optical (NLO) properties of BN-substituted graphynes and the
corresponding alkali-doped hybrid systems have been determined using density functional …
corresponding alkali-doped hybrid systems have been determined using density functional …