Journal ArticleDOI
Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations
Sabir Ali Siddique,Hasnain Sajid,Mazhar Amjad Gilani,Ejaz Ahmed,Muhammad Arshad,Tariq Mahmood +5 more
TLDR
In this paper , the adsorption of nitrogen and sulfur-containing gaseous molecules on an organic aza-macrocyclic hexaazabipyH2 (HA) is analyzed through DFT simulations.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2022-01-01. It has received 13 citations till now. The article focuses on the topics: Chemistry & Natural bond orbital.read more
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Tetrahydrofuran and 2-methyltetrahydrofuran adsorption studies on violet phosphorene nanosheets based on first-principles studies
TL;DR: In this paper , the stability of violet phosphorene (violet PNS) is studied from the formation energy and found to be stable, which supports the deployment of violet PNS as a proper base substrate for THF and Me-THF detection.
Journal ArticleDOI
Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER)
TL;DR: In this paper , the authors studied the single atom catalysts (SACs) based on late first-row transition metal doped boron phosphide (B12P12) nano-cages for the electrocatalysis of the oxygen evolution reaction (OER) via density functional theory (DFT) calculations.
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Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT study
Muhammad Rashid,Junaid Yaqoob,Nida Khalil,Rashida Jamil,Muhammad Usman Khan,Mazhar Amjad Gilani +5 more
TL;DR: In this paper , boron phosphide (BP) nanosheets doped with alkali metals are theoretically explored by DFT calculations, and the negative interaction energy values predict the stability of newly designed complexes.
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Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach
TL;DR: Theoretical calculations based on Density Functional Theory (DFT) have been performed to investigate the interaction of H2S as well SO2 gaseous molecules at the surfaces of Be12O12 and Mg12O 12 nano-cages as mentioned in this paper .
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Discovery of versatile bat‐shaped acceptor materials for high‐performance organic solar cells ‐ a DFT approach
Sabir Ali Siddique,Sadia Altaf,Ejaz Ahmed,Sabiha Naveed,Muhammad Bilal Ahmed Siddique,Riaz Hussain,Xin Liu,Abdur Rauf,Muhammad Arshad +8 more
TL;DR: In this paper, the energy properties of eight molecules X1 (thieno[3,2]-b]thiophene, X2 (5,5′‐bithiazole), X3 (2,2′−bithiophene), X4 (furan), X5 (1H‐pyrrole), X6 (furo[ 3,2‐b]furan], X7 (5−(1H]-imidazol‐5‐yl)oxazole, X8 (3H,3′H
References
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Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
Journal ArticleDOI
Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Journal ArticleDOI
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Jeng-Da Chai,Martin Head-Gordon +1 more
TL;DR: The re-optimization of a recently proposed long-range corrected hybrid density functional, omegaB97X-D, to include empirical atom-atom dispersion corrections yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions.
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Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
TL;DR: In this paper, the 2D counterpart of layered black phosphorus, which is called phosphorene, is introduced as an unexplored p-type semiconducting material and the authors find that the band gap is direct, depends on the number of layers and the in-layer strain, and significantly larger than the bulk value of 0.31-0.36 eV.