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Works (14)
Updated: August 21st, 2024 05:01
2024 journal article
Influence of cationic dimeric and trimeric-type surfactants on the aggregation behavior of water-soluble phthalocyanine: A combined experimental and computational study
JOURNAL OF MOLECULAR LIQUIDS, 400.
author keywords: Phthalocyanine; Aggregation behavior; Cationic dimeric and trimeric surfactants; Fluorescence; Density functional theory
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Source: Web Of Science
Added: August 19, 2024
2023 article
Optical Properties of Cationic Perylenediimide Nanowires in Aqueous Medium: Experimental and Computational Studies
Kobaisy, A. M. M., Elkady, M. F. F., Abdel-Moneim, A. A. A., Yildirim, E., El-Shafei, A., & El-Khouly, M. E. E. (2023, June 6). JOURNAL OF FLUORESCENCE.
author keywords: Perylenediimide; Optical materials; Light harvesting; Electron transfer
open access via link.springer.com (publisher PDF)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
7. Affordable and Clean Energy
(Web of Science)
Source: Web Of Science
Added: June 26, 2023
2022 journal article
Low-cost novel X-shaped hole transport materials for efficient perovskite solar cells: Molecular modelling of the core and schiff base effects on photovoltaic and photophysical properties
MATERIALS CHEMISTRY AND PHYSICS, 296.
author keywords: Perovskite solar cell; Hole transport materials; DFT; TD-DFT; Reorganization energy; Core and schiff base effects
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: December 17, 2022
2022 journal article
Synthesis of a Novel and More Sustainable Cationic Bleach Activator,N-[4-(N,N,N)-Triethylammoniumchloride-butanoyl] Butyrolactam, for Cotton: Optimization and Theoretical Limitations br
ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 10(14), 4415–4424.
author keywords: sustainable bleaching system; synthesis of bleach activator; N-[4-(N; N; N) triethylammoniumchloride-butanoyl] butyrolactam (TBUCB); DFT calculations; molecular modeling
Source: Web Of Science
Added: May 23, 2022
2021 journal article
Ammonia Sensing Performance of Polyaniline-Coated Polyamide 6 Nanofibers
ACS OMEGA, 6(13), 8950–8957.
TL;DR:
Direct calculations with molecular dynamics simulations were done to understand how ammonia molecules interact with HCl-doped PANI chains, thus providing insights into the molecular-level details of the ammonia sensing performances of this system.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: March 23, 2021
2021 journal article
Hydrolytic Degradation of Polylactic Acid Fibers as a Function of pH and Exposure Time
MOLECULES, 26(24).
author keywords: polylactic acid; hydrolytic degradation; bioresorbable polymers; ReaxFF; pH; sustainable materials; fibers
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: December 15, 2021
2020 journal article
X-ray photoelectron spectroscopy study on the photodegradation of copolyester model compounds
JOURNAL OF APPLIED POLYMER SCIENCE, 138(2).
Contributors: K. Arangdad n, n, A. Detwiler*, C. Cleven*, C. Burk*, R. Shamey n , M. Pasquinelli n , H. Freeman n, A. El-Shafei n
author keywords: ageing; degradation; theory and modeling
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 10, 2020
2019 journal article
Influence of UV stabilizers on the weathering of PETG and PCTT films
JOURNAL OF APPLIED POLYMER SCIENCE, 136(47).
Contributors: K. Arangdad n, n, A. Detwiler*, C. Cleven*, C. Burk*, R. Shamey n , M. Pasquinelli n , H. Freeman n, A. El-Shafei n
author keywords: cyclic voltammetry; DFT calculation; gel permeation chromatography; Fourier transform infrared spectroscopy; photodegradation; UV stabilizers; X-ray photoelectron spectroscopy
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 5, 2019
2017 journal article
A comparative study of the influence of N, N '-dialkyl vs. N, N '-diaryl-based electron donor ancillary ligands on photocurrent and photovoltage in dye-sensitized solar cells (DSSCs)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19(31), 20847–20860.
Contributors: S. Ashraf n, n, J. Akhtar *, H. Siddiqi * & A. El-Shafei n
TL;DR:
The synthesis of a novel heteroleptic Ru(ii)-sensitizer, denoted as SD-1, which can be used as a screening tool for the design of more efficient molecular motifs for DSSCs and for understanding the anchored structures of dyes on Ti24O48, density functional theory (DFT) and time-dependent density functional theorists were utilized.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, ORCID
Added: August 6, 2018
2017 journal article
Nanoscale considerations responsible for diverse macroscopic phase behavior in monosubstituted isobutyl-POSS/poly(ethylene oxide) blends
SOFT MATTER, 13(46), 8672–8677.
TL;DR:
This work investigates the phase behavior of nanocomposites composed of poly(ethylene oxide) (PEO) and monosubstituted isobutyl POSS (iPOSS) modified with different functional moieties and establishes the molecular-level origin for these observed differences in phase behavior.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2017 journal article
Structure-property relationships: Influence of number of anchoring groups in triphenylamine-carbazole motifs on light harvesting and photovoltaic performance for dye-sensitized solar cells
DYES AND PIGMENTS, 147, 491–504.
Contributors: D. Elsherbiny n, n, F. El-Essawy *, A. Abdel-Megied* & A. El-Shafei n
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, ORCID
Added: August 6, 2018
2016 journal article
Effect of intersegmental interactions on the morphology of segmented polyurethanes with mixed soft segments: A coarse-grained simulation study
POLYMER, 90, 204–214.
author keywords: Polyurethanes; Microphase morphology; Coarse grained simulations
Source: Web Of Science
Added: August 6, 2018
2016 journal article
Hierarchical multi-component nanofiber separators for lithium polysulfide capture in lithium-sulfur batteries: an experimental and molecular modeling study
JOURNAL OF MATERIALS CHEMISTRY A, 4(35), 13572–13581.
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2016 journal article
Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations
MACROMOLECULES, 49(20), 7868–7876.
Contributors: n, D. Dakshinamoorthy*, M. Peretic*, M. Pasquinelli n & R. Mathers *
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
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