Developing Efficient Small Molecule Acceptors with sp2‐Hybridized Nitrogen at Different Positions by Density Functional Theory Calculations, Molecular Dynamics …
Chemical structure of small molecule acceptors determines their performance in organic
solar cells. Multiscale simulations are necessary to avoid trial‐and‐error based design …
solar cells. Multiscale simulations are necessary to avoid trial‐and‐error based design …
[HTML][HTML] NLO potential exploration for D–π–A heterocyclic organic compounds by incorporation of various π-linkers and acceptor units
Heterocyclic compounds with excellent nonlinear optical (NLO) properties are highly
significant and have many potentials uses in various fields such as nuclear science …
significant and have many potentials uses in various fields such as nuclear science …
First theoretical framework of triphenylamine–dicyanovinylene-based nonlinear optical dyes: structural modification of π-linkers
This work was inspired by a previous report [Janjua, MRSA Inorg. Chem. 2012, 51, 11306−
11314] in which the nonlinear optical (NLO) response strikingly improved with double …
11314] in which the nonlinear optical (NLO) response strikingly improved with double …
Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties
A donor–π–acceptor type series of Triphenylamine–dicyanovinylene-based chromophores
(DPMN1–DPMN11) was designed theoretically by the structural tailoring of π-linkers of …
(DPMN1–DPMN11) was designed theoretically by the structural tailoring of π-linkers of …
Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications …
Abstract Seven benzo [1, 2-b: 4, 5-b′] dithiophene (BDT) based novel donor (D1-D7)
molecules with A-π-D-π-A configuration are investigated by DFT and TD-DFT methods and …
molecules with A-π-D-π-A configuration are investigated by DFT and TD-DFT methods and …
[HTML][HTML] Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives
The exploration of novel materials with excellent nonlinear optical (NLO) features is an area
of frontline investigation for scientific community from technological point of view. This study …
of frontline investigation for scientific community from technological point of view. This study …
Quantum chemical design and prediction that complements understanding: How do the transition metals enhance the CO2 sensing ability of inorganic Mg12O12 …
MRSA Janjua - Journal of Physics and Chemistry of Solids, 2022 - Elsevier
Nanoscale magnesium oxide (Mg 12 O 12) clusters have enormous applications like toxic
gases sensing and removal, high temperature semiconductors, and as drug delivery …
gases sensing and removal, high temperature semiconductors, and as drug delivery …
Influence of end-capped modifications in the nonlinear optical amplitude of nonfullerene-based chromophores with a D− π–A architecture: a DFT/TDDFT study
Nonlinear optical (NLO) materials have several uses in many fields such as solid physics,
biology, medicine, nuclear physics, and material research. Therefore, a series of …
biology, medicine, nuclear physics, and material research. Therefore, a series of …
First theoretical framework of superalkali metals [M3X (M= Li, Na, k; X= O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials …
Developing highly efficient nonlinear optical (NLO) materials is an area of frontier research.
For the first time, all-boron fullerene analogue B38 nanocluster is utilized for creating highly …
For the first time, all-boron fullerene analogue B38 nanocluster is utilized for creating highly …
[HTML][HTML] Influence of acceptor tethering on the performance of nonlinear optical properties for pyrene-based materials with A-π-D-π-D architecture
In this study, we designed a series of pyrene-based donor-π-donor-π-acceptor compounds
(HPTC1-HPTC7) by structural tailoring the reference compound (HPTC) using acceptor …
(HPTC1-HPTC7) by structural tailoring the reference compound (HPTC) using acceptor …