Sidra Rafiq

TL;DR: In this paper, four π-conjugated donor compounds, namely DR3TBDTC-M1, DR3tBDTCM-M2 and DR3TC-MC-M3, were formulated and studied to enhance the charge transfer properties in organic materials.

TL;DR: In this article, a deep theoretical consideration under the umbrella of TD-DFT and DFT was used to look into molecular geometries and molecular electrostatic potential (MEP), optical (the excitation energy and molar absorption coefficient) and photovoltaic parameters [frontier molecular orbitals (FMOs), the density of states (DOS), light harvesting efficiency (LHE), transition density matrix (TDM), binding energy, reorganization energy, charge transfer properties (open circuit voltage) and fill factor (FF).

TL;DR: A surface-enhanced Raman spectroscopy (SERS) based method for qualitative and quantitative analysis of hepatitis C virus (HCV) from blood samples was developed in this paper.

TL;DR: In this paper, a 3D non-fullerene acceptor was designed by attaching electron withdrawing (EW) groups at six peripheral positions of R, giving them identity; M1, M2, M3, and M4.

TL;DR: In this paper, surface-enhanced Raman spectroscopy (SERS) was used to identify the spectral features associated with the PCR products of viral RNA of Hepatitis C in various samples of HCV-infected patients with predetermined viral loads.

TL;DR: In this paper, five new donor molecules were designed by structural tailoring of the already experimentally synthesized POBDT-4Cl, namely BDTM1, BDTM2, BDM3, BDMM4, BDMT5, and BDTM6.

TL;DR: In this article , a detailed density functional theory and time-dependent DFT investigation of the excited state characteristics and the influence of various solvents: water, acetone, ethanol and chloroform on the photophysical properties of enalapril and lisinopril were investigated along with the experimental spectral (UV-vis and FT-IR) analysis.

TL;DR: In this paper , a detailed theoretical consideration under DFT and TD-DFT methods was given to explore wavelength dependent (absorption maxima, first excitation energy, light harvesting efficiency), electronic (FMO, DOS, TDM), reactivity (IP, EA, MEP), and charge transfer parameters (Voc, FF) of selected molecules (SM1-SM4) in systematic way.

TL;DR: In this article, a detailed theoretical consideration under DFT and TD-DFT methods was given to explore wavelength dependent (absorption maxima, first excitation energy, light harvesting efficiency), electronic (FMO, DOS, TDM), reactivity (IP, EA, MEP), and charge transfer parameters (Voc, FF) of selected molecules (SM1-SM4) in systematic way.