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[HTML][HTML] Application of DFT calculations in designing polymer-based drug delivery systems: An overview
OC Adekoya, GJ Adekoya, ER Sadiku, Y Hamam… - Pharmaceutics, 2022 - mdpi.com
Drug delivery systems transfer medications to target locations throughout the body. These
systems are often made up of biodegradable and bioabsorbable polymers acting as delivery …
systems are often made up of biodegradable and bioabsorbable polymers acting as delivery …
Emerging graphitic carbon nitride-based nanobiomaterials for biological applications
S Deshmukh, K Pawar, V Koli… - ACS Applied Bio …, 2023 - ACS Publications
Graphitic carbon nitride (g-CN) based nanostructures are distinctive materials with unique
compositional, structural, optical, and electronic properties with exceptional band structure …
compositional, structural, optical, and electronic properties with exceptional band structure …
A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer
M Perveen, L Noreen, M Waqas, RF Mehmood… - Journal of Molecular …, 2023 - Elsevier
In the present work, the drug-loading efficacy of graphyne (GYN) for doxorubicin (DOX) drug
is investigated for the first time by using density functional theory (DFT). Doxorubicin drug is …
is investigated for the first time by using density functional theory (DFT). Doxorubicin drug is …
Solvent-free mechanochemical synthesis of a sodium disulfonate covalent organic framework for simultaneous highly efficient selective capture and sensitive …
S Lin, M Su, X Li, S Liang - Separation and Purification Technology, 2024 - Elsevier
Covalent organic frameworks (COFs) have great adsorption potential due to their tunable
pore size and pore architecture as well as tailorable functionalities. However, the green and …
pore size and pore architecture as well as tailorable functionalities. However, the green and …
Sensing ability of carbon nitride (C6N8) for the detection of carbon monoxide (CO) and carbon dioxide (CO2)
N Naseem, F Tariq, Y Malik, WA Zahid… - Sensors and Actuators A …, 2024 - Elsevier
Abstract Carbon nitride (C 6 N 8) is explored as an adsorption material for harmful industrial
gases such as carbon monoxide (CO) and carbon dioxide (CO 2). The complexation of CO …
gases such as carbon monoxide (CO) and carbon dioxide (CO 2). The complexation of CO …
Sensing applications of graphitic carbon nitride (g-C3N4) for sensing SO2 and SO3–A DFT study
M Ashiq, RA Shehzad, J Iqbal, K Ayub - Physica B: Condensed Matter, 2024 - Elsevier
Gas sensors are instruments that detects and monitors the presence of harmful and toxic
gases in the atmosphere. They are an essential tool for maintaining environmental health …
gases in the atmosphere. They are an essential tool for maintaining environmental health …
Growth, experimental and theoretical investigation on the nonlinear optical, vibrational, and electronic properties of L-2-aminobutyric acid D-methionine crystal: a …
R Balu, AR Ayub, A Panneerselvam… - Journal of Materials …, 2024 - Springer
Single crystals of L-2-aminobutyric acid D-methionine (LABADM) with optical activity have
been grown by the slow evaporation method from a solution of L-2-aminobutyric acid D …
been grown by the slow evaporation method from a solution of L-2-aminobutyric acid D …
DFT-D3 and TD-DFT studies on the sensor performance of the functionalized carbon quantum dots for curcumin
L Yang, X Li, Y Zhang, P Yin, X Sun - Surfaces and Interfaces, 2024 - Elsevier
In the present study, the interaction of curcumin molecule with a series of functionalized
carbon quantum dots (f-CQDs, f=-OH,-NH 2,-COOH) was investigated for drug sensing …
carbon quantum dots (f-CQDs, f=-OH,-NH 2,-COOH) was investigated for drug sensing …
Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19
M Ilyas, S Muhammad, J Iqbal, S Amin, AG Al-Sehemi… - Chemical Papers, 2022 - Springer
The world is now facing intolerable damage in all sectors of life because of the deadly
COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2. The …
COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2. The …
A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)
AR Ayub, U Yaqoob, S Rafiq, RA Shehzad… - Journal of Inorganic and …, 2022 - Springer
Theoretical study of super salt doped on B12N12 was conducted using density functional
theory. B3LYP is used with basis set LanL2DZ (a suitable basis set for metal atoms). The …
theory. B3LYP is used with basis set LanL2DZ (a suitable basis set for metal atoms). The …