| 1. |
- Irfan, Muhammad, et al.
(författare)
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Design of donor-acceptor-donor (D-A-D) type small molecule donor materials with efficient photovoltaic parameters
- 2017
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Ingår i: International Journal of Quantum Chemistry. - : WILEY. - 0020-7608 .- 1097-461X. ; 117:10
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Tidskriftsartikel (refereegranskat)abstract
- Four Donor-Acceptor-Donor (D-A-D) type of donor molecules (M1-M4) with triphenylamine (TPA) as donor moiety, thiophene as bridge, and thiazolothiazole as acceptor unit were designed and its photovoltaic parameters were equated with reference molecule R. DFT functional CAM-B3LYP/6-31G (d,p) was found best for geometry optimization and TD-CAM-B3LYP/6-31G (d,p) was found suitable for excited state calculations. Among designed donor molecules, M4 manifests suitable lowest band gap of 4.73 eV, frontier molecular orbital energy levels as well as distinctive broad absorption of 455.3 nm due to the stronger electron withdrawing group. The electron-withdrawing substituents contribute to red shifts of absorption spectra and better stabilities for designed molecules. The theoretically determined reorganization energies of designed donor molecules suggested excellent charge mobility property. The lower (e) values in comparison with (h) illustrated that these four donor materials would be ideal for electron transfer and M4 would be best amongst the investigated molecules with lowest (e) of 0.0177. Furthermore, the calculated Voc of M4 is 2.04 V with respect to PC60BM (phenyl-C61-butyric acid methyl ester). This study revealed that the designed donor materials are suitable and recommended for high performance organic solar cell devices.
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| 2. |
- Kahrs, Birgitte H., et al.
(författare)
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Fetal rotation during vacuum extractions for prolonged labor : a prospective cohort study
- 2018
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Ingår i: Acta Obstetricia et Gynecologica Scandinavica. - : Wiley. - 0001-6349. ; 97:8, s. 998-1005
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Tidskriftsartikel (refereegranskat)abstract
- Introduction: The aim of the study was to investigate fetal head rotation during vacuum extraction. Material and methods: We conducted a prospective cohort study from November 2013 to July 2016 in seven European hospitals. Fetal head position was determined with transabdominal or transperineal ultrasound and categorized as occiput anterior (OA), occiput transverse (OT) or occiput posterior (OP) position. Main outcome was the proportion of fetuses rotating during vacuum extraction. Secondary outcomes were conversion of delivery method, duration of vacuum extraction, umbilical artery pH <7.10 and agreement between clinical and ultrasound assessments. Results: The study population comprised 165 women. During vacuum extraction 117/119 (98%) remained in OA and two fetuses rotated to OP position. Rotation from OT to OA position occurred in 14/19 (74%) and to OP position in 5/19 (26%). Rotation from OP to OA position occurred in 15/25 (60%), and 10/25 (40%) fetuses remained in OP position. Delivery information was missing in two cases. The conversion rate from vacuum extraction to cesarean section or forceps was 10% in the OA group vs. 23% in the non-OA group; p < 0.05. The estimated duration of vacuum extraction was significantly shorter in OA fetuses, 7 min vs. 10 min (log rank test p < 0.01). There was no significant difference in umbilical artery pH < 7.10 between OA and non-OA position. Cohens Kappa of agreement between clinical and ultrasound assessments was 0.42 (95% CI 0.26–0.57). Conclusion: Most fetuses in OP or OT positions rotated to OA position during vacuum extraction, but the proportion of failed vacuum extractions remained high.
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| 3. |
- Khan, Farooq-Ahmad, et al.
(författare)
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Ruthenium Nanoparticles Intercalated in Montmorillonite (nano-Ru@MMT) Is Highly Efficient Catalyst for the Selective Hydrogenation of 2-Furaldehyde in Benign Aqueous Medium
- 2021
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Ingår i: Catalysts. - : MDPI AG. - 2073-4344. ; 11:1
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Tidskriftsartikel (refereegranskat)abstract
- Chemoselective hydrogenation of 2-furaldehyde to furfuryl alcohol using green solvents is an important research area to get eco-friendly fuels and fine chemicals. Herein, we report ruthenium nanoparticles (similar to 1.8 nm) intercalated in montmorillonite as an efficient catalytic system, which can selectively hydrogenate 2-furaldehyde in a benign aqueous medium. The complete conversion was observed at 40 degrees C with 1 MPa H-2, the selectivity of furfuryl alcohol being >99%, and turnover number 1165. After a catalytic run, the montmorillonite-supported ruthenium nanoparticles can be recycled and reused without losing their activity and selectivity.
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