Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: insight from DFT calculations and MD simulation
Collagen amino acids play a pivotal role as essential building blocks within diverse
biological structures. Exploring their interactions with composite materials holds the potential …
biological structures. Exploring their interactions with composite materials holds the potential …
An Ab‐initio Study of the C18 nanocluster for Hazardous Gas Sensor Application
Understanding the interaction mechanism of CO, NO, and NH3 gas molecules with cyclo
[18] carbon (C18 nanocluster) is important in develo** C18 nanocluster based sensors for …
[18] carbon (C18 nanocluster) is important in develo** C18 nanocluster based sensors for …
Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications
This study focuses on the geometrical, electronic, and optical properties of the γ-graphyne-
like novel γ-SiC nanoflake of the γ-silicon carbide (SiC) monolayer using density functional …
like novel γ-SiC nanoflake of the γ-silicon carbide (SiC) monolayer using density functional …
Gas sensors based on single-wall carbon nanotubes
Single-wall carbon nanotubes (SWCNTs) have a high aspect ratio, large surface area, good
stability and unique metallic or semiconducting electrical conductivity, they are therefore …
stability and unique metallic or semiconducting electrical conductivity, they are therefore …
Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material
In recent times, nanomaterials have been applied for the detection and sensing of toxic
gases in the environment owing to their large surface-to-volume ratio and efficiency. CO2 is …
gases in the environment owing to their large surface-to-volume ratio and efficiency. CO2 is …
Density Functional Theory Study of Cu-Modified B12N12 Nanocage as a Chemical Sensor for Carbon Monoxide Gas
AL Pereira Silva, JJG Varela Júnior - Inorganic Chemistry, 2022 - ACS Publications
The development of efficient B12N12-based toxic gas sensors has received considerable
attention from the scientific community. Thus, in this regard, quantum chemical calculations …
attention from the scientific community. Thus, in this regard, quantum chemical calculations …
Theoretical appraisements on the interaction behaviour of amphetamine, ketamine and mercaptopurine drug molecules over C24 fullerene: A combined dispersion …
The present work utilizes the density functional theory (DFT) and the classical molecular
dynamics simulation calculations to evaluate and understand the interaction mechanism …
dynamics simulation calculations to evaluate and understand the interaction mechanism …
Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach
Theoretical calculations based on the Density Functional Theory (DFT) have been
performed to investigate the interaction of H2S as well SO2 gaseous molecules at the …
performed to investigate the interaction of H2S as well SO2 gaseous molecules at the …
Size-Dependent Fullerenes for Enhanced Interaction of l-Leucine: A Combined DFT and MD Simulations Approach
Fullerene-based biosensors have received great attention due to their unique electronic
properties that allow them to transduce electrical signals by accepting electrons from amino …
properties that allow them to transduce electrical signals by accepting electrons from amino …
A quantum mechanical prediction of C24 fullerene as a DNA nucleobase biosensor
We aim to study the interaction of different nucleobases (adenine (A), thymine (T), guanine
(G), cytosine (C) and uracil (U)) with the C 24 fullerene (D 6d symmetry) and to get the …
(G), cytosine (C) and uracil (U)) with the C 24 fullerene (D 6d symmetry) and to get the …