[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 …
Environmentally compatible and highly improved hole transport materials (HTMs) based on benzotrithiophene (BTT) skeleton for perovskite as well as narrow …
S Zahid, A Rasool, M Ans, MS Akhter, J Iqbal… - Solar Energy, 2022 - Elsevier
This research project centralized modeling and DFT analysis of reference (BTTR) and
intended chromophores (BTTM1-BTTM5) based on benzotrithiophene (BTT) core to render …
intended chromophores (BTTM1-BTTM5) based on benzotrithiophene (BTT) core to render …
Tuning the optoelectronic properties of indacenodithiophene based derivatives for efficient photovoltaic applications: a DFT approach
In this study, five novel push-pull acceptor molecules with ABDBA arrangement have been
formulated in the quest to boost the organic solar cells (OSCs), with respect to their …
formulated in the quest to boost the organic solar cells (OSCs), with respect to their …
DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties
Herein a detailed comparative study on the transition metal doped calix-4-pyrrole was
carried out to determine the optical, electronic, and non-linear optical (NLO) properties, as …
carried out to determine the optical, electronic, and non-linear optical (NLO) properties, as …
Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells
R Sharafat, A Basharat, U Salma, J Iqbal… - Journal of Physics and …, 2024 - Elsevier
Hole-transporting materials (HTMs) could boost the proficiency of third generation-
perovskite solar cells since they have ultrafast charge mobility that improves optoelectronic …
perovskite solar cells since they have ultrafast charge mobility that improves optoelectronic …
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 …
End-capped engineering of carbazole based dopant free hole transporting material with improved power conversion efficiency
Perovskite solar cells (PSCs) belonging to third-generation of solar cells are reported to
have better power conversion efficiency, cost-effectiveness, and many other benefits. This …
have better power conversion efficiency, cost-effectiveness, and many other benefits. This …
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 …