[HTML][HTML] Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies
This research work focuses on the synthesis, spectroscopic characterization, DFT studies,
and in silico molecular docking of two azo compounds;(E)-6-((4, 6-dichloro-1, 3, 5-triazin-2 …
and in silico molecular docking of two azo compounds;(E)-6-((4, 6-dichloro-1, 3, 5-triazin-2 …
Synthesis, DFT studies, molecular docking and biological activity evaluation of thiazole-sulfonamide derivatives as potent Alzheimer's inhibitors
Alzheimer's disease is a major public brain condition that has resulted in many deaths, as
revealed by the World Health Organization (WHO). Conventional Alzheimer's treatments …
revealed by the World Health Organization (WHO). Conventional Alzheimer's treatments …
Silver cluster doped graphyne (GY) with outstanding non-linear optical properties
This research study addresses the computational simulations of optical and nonlinear
optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By …
optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By …
Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell
Q ul Ain, RA Shehzad, U Yaqoob, A Sharif… - Computational and …, 2021 - Elsevier
To enhance the charge transfer properties in organic materials, four π-conjugated donor
compounds, namely DR3TBDTC-M1, DR3TBDTC-M2, DR3TBDTC-M3, and DR3TBDTC-M4 …
compounds, namely DR3TBDTC-M1, DR3TBDTC-M2, DR3TBDTC-M3, and DR3TBDTC-M4 …
Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells
N Naeem, T Tahir, M Ans, A Rasool… - Computational and …, 2021 - Elsevier
In current study, four novel (A2-Л-A1-D-A1-Л-A2) type molecules namely NIDCS1, NIDCS2,
NIDCS3, and NIDCS4 having central donor core (1, 4-dimethoxybenzene) and end-capped …
NIDCS3, and NIDCS4 having central donor core (1, 4-dimethoxybenzene) and end-capped …
DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet
Contamination of water resources by heavy metal ions, is a drastic environmental concern.
In this study, the interaction of Cd 2+, Hg 2+, Pb 2+, Sn 2+, As 3+, Sb 3+, and Cr 3+ metal …
In this study, the interaction of Cd 2+, Hg 2+, Pb 2+, Sn 2+, As 3+, Sb 3+, and Cr 3+ metal …
Enhancement in non-linear optical properties of carbon nitride (C2N) by do** superalkali (Li3O): a DFT study
A systematized analysis of the electronic as well as the nonlinear optical properties of
carbon nitride (C 2 N) doped with superalkali (Li 3 O) has been investigated through density …
carbon nitride (C 2 N) doped with superalkali (Li 3 O) has been investigated through density …
DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior
The electrical and optical properties of superalkali (OLi 3) and superhalogen (MgF 3) doped
boron nitride nanocage are investigated. Superalkali and superhalogen are doped …
boron nitride nanocage are investigated. Superalkali and superhalogen are doped …
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties
The concern of the present study is to investigate the nonlinear optical properties of
superhalogen-doped borophene owing to its broad applications. The first principle study of …
superhalogen-doped borophene owing to its broad applications. The first principle study of …
Tuning nonlinear optical properties of tetracyclopentatetraphenylnene by superhalogens do**: Quantum chemical perspective of novel NLO materials for modern …
Fabrication of stable NLO materials is highly demanding because of their numerous
applications in optoelectronic and optical devices. This research attempts to theoretically …
applications in optoelectronic and optical devices. This research attempts to theoretically …