First-principles study of nitrogen-doped nanographene as an efficient charge transport and nonlinear optical material
The prospective of nitrogen doped graphene (NDG) as useful nonlinear optical (NLO) and
charge transport materials is explored using first principles methods. A dual methodological …
charge transport materials is explored using first principles methods. A dual methodological …
Antioxidant, molecular docking and computational investigation of new flavonoids
Flavonoids are a group of polyphenolic compounds diverse in structure, biological and
pharmacological functions possessing antioxidant potential. New flavonoids (3a, 3b, 4a, 4b …
pharmacological functions possessing antioxidant potential. New flavonoids (3a, 3b, 4a, 4b …
Theoretical study of triphenylamine-based organic dyes with mono-, di-, and tri-anchoring groups for dye-sensitized solar cells
In this report, DFT and TDDFT calculations used to explain the noticeable difference in the
power conversion efficiencies (PCEs) of three reported triphenylamine-based organic dyes …
power conversion efficiencies (PCEs) of three reported triphenylamine-based organic dyes …
Exploration the effect of metal and electron withdrawing groups on charge transport and optoelectronic nature of schiff base Ni (II), Cu (II) and Zn (II) complexes at …
The charge transport and optoelectronic nature of semiconductor materials are important to
understand their potential use in numerous semiconductor device applications. Here …
understand their potential use in numerous semiconductor device applications. Here …
Designing of efficient acceptors for organic solar cells: molecular modelling at DFT level
Effort is done to design high-performance small molecule electron acceptors for organic
solar cells. Herein, we have designed four acceptor molecules with different donor moiety …
solar cells. Herein, we have designed four acceptor molecules with different donor moiety …
Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl) imino) methyl) phenol
This work entails the study of electronic and nonlinear optical (NLO) properties of two
synthesized Schiff bases namely 3-(((2-methyl-4-nitrophenyl) imino) methyl) phenol (MMP) …
synthesized Schiff bases namely 3-(((2-methyl-4-nitrophenyl) imino) methyl) phenol (MMP) …
Synthesis, molecular docking, bio-evaluation and quantitative structure activity relationship of new chalcone derivatives as antioxidants
The therapeutic suppression of oxidative stress represents an attractive therapeutic target
across an array of inflammatory disease setting. The nuclear factor erythroid 2-related factor …
across an array of inflammatory disease setting. The nuclear factor erythroid 2-related factor …
Simple ratiometric push–pull with an 'aggregation induced enhanced emission'active pyrene derivative: a multifunctional and highly sensitive fluorescent sensor
A simple ratiometric push–pull and 'aggregation-induced emission enhancement
(AIEE)'active pyrene based compound, 2-(pyren-1-yl) pyridine (L), was synthesized and …
(AIEE)'active pyrene based compound, 2-(pyren-1-yl) pyridine (L), was synthesized and …
Charge carrier and optoelectronic properties of phenylimidazo [1, 5-a] pyridine-containing small molecules at molecular and solid-state bulk scales
Various optoelectronic and charge transfer properties of 3-(1H-indol-3-yl)-1-phenylimidazo
[1, 5-a] pyridine (Comp 1), 1, 3-diphenylimidazo [1, 5-a] pyridine (Comp 2), and 3-(Anthracen …
[1, 5-a] pyridine (Comp 1), 1, 3-diphenylimidazo [1, 5-a] pyridine (Comp 2), and 3-(Anthracen …
Exploring the optoelectronic and charge transfer performance of diaza [5] helicenes at molecular and bulk level
Due to the unique structures of helicenes, we aim to probe their prospective as proficient
optoelectronic and charge transfer materials. With the intention to shed light on both at the …
optoelectronic and charge transfer materials. With the intention to shed light on both at the …