Journal ArticleDOI
Theoretical and computational study on electronic effect caused by electron withdrawing/electron-donating groups upon the coumarin thiourea derivatives
TLDR
In this paper, different functionals including B3lyP, MPW1PW91, WB97XD, CAM-B3LYP with 6-31G basis set were employed on reference molecule using density functional theory for the determination of best functional and then, all the designed molecules were optimized both in ground and excited state using selected functional.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2021-07-01. It has received 20 citations till now. The article focuses on the topics: Density functional theory & HOMO/LUMO.read more
Citations
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Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells
Alvina Rasool,Saba Zahid,Muhammad Ans,Javed Iqbal,Muhammad Adnan,El-Sayed M. Sherif,M.S. Al-Buriahi +6 more
TL;DR: A new stream of donor π-acceptor (D- π -A) type arylborane-arylamine based donor contributors namely (BN1, BN2, BNs3, Bns4, Bn5) have been drafted by substituting the terminal 2,4,6-tris-(trifluoromethyl)phenyl) groups of reference B4N2-FMes (designated as BNR in the current study) with thiophene followed by W1 (4-(5-methylthiophen-2-yl)benzothiadiazole), W2 (2-(3-methyl-5,methylene-4-oxothiazolidin-2ylidene)malononitrile), W3 (2-methylenemalononitriles), W4 (2.
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Environmentally compatible and highly improved hole transport materials (HTMs) based on benzotrithiophene (BTT) skeleton for perovskite as well as narrow bandgap donors for organic solar cells
Saba Zahid,Alvina Rasool,Muhammad Ans,Mohammed Salim Akhter,Javed Iqbal,M.S. Al-Buriahi,Sultan Alomairy,Ziyad A. Alrowaili +7 more
TL;DR: In this article , a centralized modeling and DFT analysis of reference (BTTR) and intended chromophores (BTTM1-BTTm5) based on benzotrithiophene core to render them as economic competitors for solar cells is presented.
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Designing and Theoretical study of fluorinated small molecule donor materials for organic solar cells
TL;DR: In this article, a recently synthesized photoactive donor named fluorinated thienyl-substituted benzodithiophene (DRTB-FT), modified with four novel end capped acceptor molecules, has been investigated through different electrical, quantum, and spectrochemical techniques for its enhanced electro-optical and photovoltaic properties.
Journal ArticleDOI
Computational efforts to identify natural occurring compounds from phyllanthus niruri that target hepatitis B viral infections: DFT, docking and dynamics simulation study
TL;DR: In this article , the binding affinity of ten phytochemicals was studied through molecular docking, and the results may provide useful information for drug design and to lead the identification of novel inhibitor for hepatotropic viral infection.
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Designing dibenzosilole core based, A2–π–A1–π–D–π–A1–π–A2 type donor molecules for promising photovoltaic parameters in organic photovoltaic cells
Saima Rani,Nabil Al-Zaqri,Javed Iqbal,Sahar Javaid Akram,Ahmed Boshaala,Rana Farhat Mehmood,Muhammad Umar Saeed,Ehsan Ullah Rashid,Rasheed Ahmad Khera +8 more
TL;DR: In this paper , four new molecules from the π-A-π-D-π type reference molecule "DBS-2PP" were designed for their potential application in organic solar cells by adding peripheral A2 acceptors to the reference.
References
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Journal ArticleDOI
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
TL;DR: In this article, a new hybrid exchange-correlation functional named CAM-B3LYP is proposed, which combines the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.
Journal ArticleDOI
cclib: A library for package‐independent computational chemistry algorithms
TL;DR: The cclib platform as discussed by the authors is a platform for the development of package-independent computational chemistry algorithms, which can automatically detect, parse, and convert the extracted information into a standard internal representation.
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Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
Carlo Adamo,Vincenzo Barone +1 more
TL;DR: In this paper, a modification of the exchange functional introduced by Perdew and Wang was proposed, which significantly enlarges its field of applications and allows to obtain remarkable results both for covalent and noncovalent interactions.
Journal ArticleDOI
Systematic optimization of long-range corrected hybrid density functionals.
Jeng-Da Chai,Martin Head-Gordon +1 more
TL;DR: The qualitative failures of the commonly used hybrid density functionals in some "difficult problems," such as dissociation of symmetric radical cations and long-range charge-transfer excitations, are significantly reduced by the present LC hybriddensity functionals.