Molecular Origin of Properties of Organic–Inorganic Hybrid Perovskites: The Big Picture from Small Clusters

We show that the electronic properties, including the band gap, the gap deformation potential, and the exciton binding energy as well as the chemical stability of organic–inorganic hybrid perovskites can be traced back to their corresponding molecular motifs. This understanding allows one to quickly estimate the properties of the bulk semiconductors from their corresponding molecular building blocks. New hybrid perovskite admixtures are proposed by replacing halogens with superhalogens having compatible ionic radii. The mechanism of the boron-hydride based hybrid perovskite reacting with water is investigated by using a cluster model

Atomic-Level Design of Water-Resistant Hybrid Perovskites for Solar Cells by Using Cluster Ions

Organic–inorganic hybrid perovskites have emerged as the most promising material in the development of next-generation solar cells. However, the stability of these materials exemplified by CH₃NH₃PbI₃ is the most pressing challenge; it readily decomposes when exposed to moisture. Here, we show how one can use a particular type of cluster ions, known as pseudohalides, to enhance the water resistance of the hybrid perovskite, while maintaining its favorable electronic properties. Starting with a simple physical model, we propose a new class of water-resistant hybrid perovskites as solar-cell absorbers based on the cluster ions by using DFT calculations and <i>ab initio</i> molecular dynamics. Limitations of applying the currently known pseudohalides for our purpose are also discussed

B₁₂(SCN)₁₂^–: An Ultrastable Weakly Coordinating Dianion

Stable dianions that are weakly coordinating with metal ions are not common. In this work, we show that the thiocyanate SCN^– anion, known for its detoxification property of cyanide CN^– and antidegradation property of perovskite solar-cell materials, can also be used to produce a new set of weakly coordinating B₁₂(SCN)₁₂^– dianion complexes which are potential candidates for the anionic part inside the electrolytes of metal-ion, especially the magnesium-ion-based, batteries

Additional file 1: of An epigenetic classifier for early stage lung cancer

Table S1. Twenty-nine genes displayed a higher level of methylation in sputum of lung cancer patients vs. controls. Table S2. CVs of the four analyses by ddMSP and qMSP on the same specimens. Table S3. CVs of repeated measures by ddMSP and qMSP on different times. Table S4. CVs of repeated measures by different researches using ddMSP and qMSP. Figure S1. Sensitivities and specificities of measuring DNA methylation of RASSF1A by ddMSP and qMSP for diagnosis of lung cancer in sputum samples of 20 cancer-free controls (normal subjects, N) and 20 patients diagnosed with lung tumor (T). ddMSP analysis of DNA methylation of RASSF1A had a higher sensitivity (55%) than did qMSP (45%) (p = 0.01) for distinguishing lung cancer cases from controls, while maintaining the same specificity (80%). *, p = 0.01. (PDF 235 kb

Cu-Catalyzed C(sp³)–H Bond Activation Reaction for Direct Preparation of Cycloallyl Esters from Cycloalkanes and Aromatic Aldehydes

Cu-catalyzed dehydrogenation–olefination and esterification of C­(sp³)–H bonds of cycloalkanes with TBHP as an oxidant has been developed. The reaction involves four C–H bond activations and gives cycloallyl ester products directly from cycloalkanes and aromatic aldehydes

Iron-Catalyzed Cross-Dehydrogenative Coupling Esterification of Unactive C(sp³)–H Bonds with Carboxylic Acids for the Synthesis of α‑Acyloxy Ethers

An iron-catalyzed oxidative esterification reaction between unactivated C­(sp³)–H bonds from symmetric and asymmetric ethers and carboxylic acids using di-<i>tert</i>-butyl peroxide (DTBP) as the oxidant via a cross dehydrogenative coupling (CDC) reaction was established, which tolerates a wide range of cyclic ether substrates to react with aromatic acids and phenylacetic acid, providing an efficient method for the preparation of α-acyloxy ethers with good to excellent yields. Intermolecular competing kinetic isotope effect (KIE) experiments were also carried out, which indicate that C­(sp³)–H bond cleavage may be the rate-determining step of this CDC reaction

Assessment of Prediction Confidence and Domain Extrapolation of Two Structure–Activity Relationship Models for Predicting Estrogen Receptor Binding Activity-1

<p><b>Copyright information:</b></p><p>Taken from "Assessment of Prediction Confidence and Domain Extrapolation of Two Structure–Activity Relationship Models for Predicting Estrogen Receptor Binding Activity"</p><p>Environmental Health Perspectives 2004;112(12):1249-1254.</p><p>Published online 16 Jul 2004</p><p>PMCID:PMC1277118.</p><p>This is an Open Access article: verbatim copying and redistribution of this article are permitted in all media for any purpose, provided this notice is preserved along with the article's original DOI.</p

Increased stability using hydrolysis probe PCR.

<p>Cq values from PCR control collected during one year from hydrolysis probe PCR (a) and SybrGreen PCR (b) show increased stability in hydrolysis probe PCR.</p

Metal-Free Oxidative C(sp³)–H Bond Functionalization of Alkanes and Conjugate Addition to Chromones

A metal-free oxidative C­(sp³)–H bond functionalization and subsequent conjugate addition reaction using di<i>-tert</i>-butyl peroxide (DTBP) as the oxidant was established, which tolerates a wide range of simple alkane substrates to react with different substituted chromones for direct preparation of 2-alkylchromanones

<i>Nuc</i> amplification of CCUG31966 and CC75-08 achieved in hydrolysis probe PCR.

<p>(a) <i>S</i>. <i>aureus</i> (CCUG31966) amplified with <i>nuc</i>-F+<i>nuc</i>-R1+<i>nuc</i>-R2 and <i>nuc</i>-F+<i>nuc</i>-R2. (b) CC75 lineage strain/<i>S</i>. <i>argenteus</i> (CC75-08) amplified with <i>nuc</i>-F+<i>nuc</i>-R1+<i>nuc</i>-R2 and <i>nuc</i>-F+<i>nuc</i>-R1.</p