Reassignment of the Photoelectron Spectrum of Methylketene Using a Hybrid Model of Harmonic and Anharmonic Oscillators to Compute Franck–Condon Factors

We constructed a hybrid model of harmonic and anharmonic oscillators to compute Franck–Condon factors and interpret the photoelectron spectrum of methylketene. The equilibrium structures of methylketene and its cation were optimized, and then, the harmonic and anharmonic vibrational frequencies were computed using the B3LYP, PBE0, APFD, and ωB97XD approaches of the density functional theory. The photoelectron spectrum of methylketene was simulated by computing the Franck–Condon factors with both the harmonic and hybrid models. The adiabatic ionization energy of methylketene was computed by using the CCSD(T) approach extrapolating to the complete basis set limit. The simulated photoelectron spectra are consistent with those from the experiment for both the harmonic and hybrid models. However, the error in band positions is reduced by using the hybrid model. The computed adiabatic ionization energies of methylketene are in agreement with the experiment, with the smallest error being 0.017 eV. Our interpretation based on the theoretical spectrum led to the reassignment of the experimental photoelectron spectrum of methylketene

Indene−C₆₀ Bisadduct: A New Acceptor for High-Performance Polymer Solar Cells

Polymer solar cells (PSCs) are commonly composed of a blend film of a conjugated polymer donor and a soluble C60 derivative acceptor sandwiched between an ITO anode and a low-workfunction metal cathode. Poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C-61-butyric acid methyl ester (PCBM) are the most widely used donor and acceptor materials, respectively. However, the low LUMO energy level of PCBM limits the open circuit voltage (Voc) of the P3HT-based PSCs to ca. 0.6 V. Here we synthesized a new soluble C60 derivative, indene−C60 bisadduct (ICBA), with a LUMO energy level 0.17 eV higher than that of PCBM. The PSC based on P3HT with ICBA as acceptor shows a higher Voc of 0.84 V and higher power conversion efficiency (PCE) of 5.44% under the illumination of AM1.5, 100 mW/cm2, while the PSC based on P3HT/PCBM displays a Voc of 0.58 V and PCE of 3.88% under the same experimental conditions. The results indicate that ICBA is an alternative high-performance acceptor and could be widely used in high-performance PSCs

Synthesis, Characterization, and Photovoltaic Properties of a Low Band Gap Polymer Based on Silole-Containing Polythiophenes and 2,1,3-Benzothiadiazole

Synthesis, Characterization, and Photovoltaic Properties of a Low Band Gap Polymer Based on Silole-Containing Polythiophenes and 2,1,3-Benzothiadiazol

Kendall's tau(b) rank correlations between PC and performance accuracy of Stroop task in the incongruent condition.

Correlations were carried out separately for anyA9 and A10/A10 allele carriers in the entire sample. Effects of age were removed from variables prior to the analyses. The correlation was only significant in the anyA9 group. Abbreviations: K, average node-degree; PC, participation coefficient.</p

Kendall's tau(b) rank correlations between PC and Raven's matrices scores.

Correlations were carried out separately for anyA9 and A10/A10 allele carriers in the entire sample. Effects of age were removed from variables prior to the analyses. The correlation was only significant in the anyA9 group. Abbreviations: K, average node-degree; PC, participation coefficient.</p

Cortical networks.

Maps with the a-priori assignment of the 200 nodes to partitions of seven networks (from Yeo et al. [50]).</p

Interactions between age and <i>DAT1</i> genotype on participation coefficient (PC): Whole brain.

(A) The right panels plot the log of p values as a function of K while the horizontal black line indicates the FDR corrected p = 0.05. (B) Effects shown with averaged PC (over the K range from 35 to 45) as the independent variable and the factors age and gene. Abbreviations: FDR, false discovery rate; K, average node-degree; OA, old adults; YA, young adults.</p

Interactions between age and <i>DAT1</i> genotype on participation coefficient (PC): DMN network.

(A) The right panels plot the log of p values as a function of K while the horizontal black line indicates the FDR corrected p = 0.05. (B) Effects shown with averaged PC (over the K range from 35 to 45) as the independent variable and the factors age and gene. Abbreviations: DMN, default mode network; FDR, false discovery rate; K, average node-degree; N, number of nodes within subnetwork; OA, old adults; YA, young adults.</p

Synthesis of a Low Band Gap Polymer and Its Application in Highly Efficient Polymer Solar Cells

Synthesis of a Low Band Gap Polymer and Its Application in Highly Efficient Polymer Solar Cell

Lifetime risk of any CKD, by baseline BMI category and age.

The difference in lifetime risk of any CKD between persons age 50–64 with obesity and normal weight was statistically significant at the 1% level. No other differences were statistically significant. Abbreviations: CKD = Chronic Kidney Disease, BMI = Body Mass Index.</p