Preliminary effectiveness and feasibility of an integrated hope techniques and narrative-based card game intervention for pediatric cancer patients in China: a randomized controlled trial.

Background: Spiritual well-being is the fourth dimension of well-being for pediatric cancer patients. A high level of spiritual well-being can protect them from psychological symptoms. Few interventions, however, have been focused on the spiritual dimension among pediatric patients with cancer.

The mediating role of resilience in the relationship between stress and psychological distress in parents of children with cancer.

Caring for children with cancer is stressful for parents and leads to psychological distress, which is mainly manifested as depressive symptoms and anxiety. This study explored the mediating role of resilience in the relationship between stress and psychological distress in parents of children with cancer. We recruited 258 parents of children with cancer in three tertiary hospitals in Mainland China.

Gene polymorphisms affect postoperative imatinib plasma levels and edema in adults with gastrointestinal stromal tumor.

To assess the role of genetic polymorphisms in postoperative imatinib concentrations and edema in patients with gastrointestinal stromal tumor. The relationships between genetic polymorphisms, imatinib concentrations and edema were explored. Carriers of the rs683369 G-allele and rs2231142 T-allele had significantly higher imatinib concentrations.

Effectiveness of a Mobile Device-Based Resilience Training Program in Reducing Depressive Symptoms and Enhancing Resilience and Quality of Life in Parents of Children With Cancer: Randomized Controlled Trial.

Background: Caring for children with cancer can be a stressful experience for parents and may have negative effects on their physical and psychological well-being. Although evidence has shown that resilience is associated with positive psychological well-being, few interventions have been specifically designed to enhance the resilience of parents of children with cancer.

Objective: The aim of this study is to examine the effectiveness of a mobile device-based resilience training program in reducing depressive symptoms and enhancing resilience and quality of life (QoL) in parents of children with cancer.

Machine learning-based method for tacrolimus dose predictions in Chinese kidney transplant perioperative patients.

What Is Known And Objectives: Tacrolimus (TAC), a first-line immunosuppressant in solid-organ transplant, has a narrow therapeutic window and large inter-individual variability, which affects its use in clinical practice. Successful predictions using machine learning algorithms have been reported in several fields. However, a comparison of 10 machine learning model-based TAC pharmacogenetic and pharmacokinetic dosing algorithms for kidney transplant perioperative patients of Chinese descent has not been reported.

A small bimetallic AgCu nanocluster with dual emissions within and against Kasha's rule.

Single crystals of a small bimetallic AgCu nanocluster protected by six ligands of 2,4-dimethylbenzene thiol are synthesized by a one-pot procedure of wet chemistry. This AgCu nanocluster bears a trigonal bipyramid metallic core with two copper atoms located on both sides of a triangular Ag. Interestingly, the six Cu-Ag side edges of the trigonal bipyramid are fully protected by the six ligands giving rise to reinforced stability and high chemical purity.

Extracellular Histone Promotes Prostate Cancer Migration and Epithelial-Mesenchymal Transition through NF-κB-Mediated Inflammatory Responses.

Introduction: This study aims to explore the relationship betweenextracellular histone and prostate cancer and its mechanism.

Methods: Migration of prostate cancer cells was detected by Transwell. Inflammatory factor expression was investigated by ELISA.

Neutral-Eosin-Y-Photocatalyzed Silane Chlorination Using Dichloromethane.

Chlorosilanes are versatile reagents in organic synthesis and material science. A mild pathway is now reported for the quantitative conversion of hydrosilanes to silyl chlorides under visible-light irradiation using neutral eosin Y as a hydrogen-atom-transfer photocatalyst and dichloromethane as a chlorinating agent. Stepwise chlorination of di- and trihydrosilanes was achieved in a highly selective fashion assisted by continuous-flow micro-tubing reactors.

Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes.

A recent experimental study reported a visible-light-mediated aerobic oxidative coupling reaction of phenol with alkynes that produces hydroxyl-functionalized aryl ketones using inexpensive CuCl as catalyst under mild conditions. Here we apply the complete active space self-consistent field (CASSCF) method and multistate second-order perturbation (MS-CASPT2) theory in combination with density functional theory (DFT) to systematically explore the entire photocatalytic reaction between phenol and phenylacetylene in acetonitrile solution in the presence of molecular oxygen and CuCl. Our main findings are as follows: (1) The visible-light-driven conversion of phenylacetylene to PhCCCu(I) occurs thermally because of efficient excited-state deactivation to the S state.

QM/MM studies on ozonolysis of α-humulene and Criegee reactions with acids and water at air-water/acetonitrile interfaces.

Herein, we employed combined CASPT2 and B3LYP electronic structure methods in the framework of the quantum mechanics/molecular mechanics (QM/MM) approach to explore the ozonolysis of α-humulene and subsequent Criegee reactions with acids and water at the air-water/acetonitrile interface as a surrogate for atmospheric aqueous organic media. First, we found that the 1,3-cycloaddition reactions of ozone on α-humulene proceed concertedly and have small barriers (less than 2.5 kcal mol-1) at the QM(CASPT2)/MM level.

The Origin of the Photoluminescence Enhancement of Gold-Doped Silver Nanoclusters: The Importance of Relativistic Effects and Heteronuclear Gold-Silver Bonds.

The weak photoluminescence of silver nanoclusters prevents their broad application as luminescent nanomaterials. Recent experiments, however, have shown that gold doping can significantly enhance the photoluminescence intensity of Ag nanoclusters but the molecular and physical origins of this effect remain unknown. Therefore, we have computationally explored the geometric and electronic structures of Ag and gold-doped Ag Au (x=1-5) nanoclusters in the S and S states.

Theoretical studies of spin state-specific [2 + 2] and [5 + 2] photocycloaddition reactions of n-(1-penten-5-yl)maleimide.

N-alkenyl maleimides are found to exhibit spin state-specific chemoselectivities for [2 + 2] and [5 + 2] photocycloadditions; but, reaction mechanism is still unclear. In this work, we have used high-level electronic structure methods (DFT, CASSCF, and CASPT2) to explore [2 + 2] and [5 + 2] photocycloaddition reaction paths of an N-alkenyl maleimide in the S and T states as well as relevant photophysical processes. It is found that in the S state [5 + 2] photocycloaddition reaction is barrierless and thus overwhelmingly dominant; [2 + 2] photocycloaddition reaction is unimportant because of its large barrier.

DFT studies on the mechanism of Ag CO -catalyzed hydroazidation of unactivated terminal alkynes with TMS-N : An insight into the silver(I) activation mode.

Silver-mediated hydroazidation of unactivated alkynes has been developed as a new method for the synthesis of vinyl azides. Density functional theory calculations toward this reaction reveal that terminal alkynes with TMS-N participated hydroazidation proceed through HN formation, deprotonation and silver acetylides formation, nucleophilic addition, and protonation of terminal carbon by AgHCO . It is also found that water molecules and activation modes of Ag (I) have a significant influence on the title reaction mechanism.

Quantum Chemical Investigation on Photochemical Reactions of Nonanoic Acids at Air-Water Interface.

Photoinduced chemical reactions of organic compounds at the marine boundary layer have recently attracted significant experimental attention because this kind of photoreactions has been proposed to have substantial impact on local new particle formation and their photoproducts could be a source of secondary organic aerosols. In this work, we have employed first-principles density functional theory method combined with cluster models to systematically explore photochemical reaction pathways of nonanoic acids (NAs) to form volatile saturated and unsaturated C and C aldehydes at air-water interfaces. On the basis of the results, we have found that the formation of C aldehydes is not initiated by intermolecular Norrish type II reaction between two NAs but by intramolecular T C-O bond fission of NA generating acyl and hydroxyl radicals.

A theoretical study of the light-induced cross-linking reaction of 5-fluoro-4-thiouridine with thymine.

In contrast to photophysics of thio-substituted nucleobases, their photoinduced cross-linking reactions with canonical nucleobases remain scarcely investigated computationally. In this work, we have adopted combined CASPT2/PCM//CASSCF and B3LYP-D3/PCM electronic structure methods to study this kind of photochemical reaction of 5-fluoro-4-thiouridine (truncated 5-fluoro-1-methyl-4-thiouracil used in calculations) and 1-methylthymine (referred to as thymine for clarity hereinafter). On the basis of CASPT2/PCM computed results, we have proposed two efficient excited-state relaxation pathways to populate the lowest T state of the complex of 5-fluoro-1-methyl-4-thiouracil and thymine from its initially populated S(ππ*) state.

Silver-mediated radical coupling reaction of isocyanides and alcohols/phenols in the presence of water: unprecedented hydration and radical coupling reaction sequence.

The radical coupling of isocyanides and alcohols/phenols promoted by silver in the presence of water is reported for the first time, which led to the formation of diverse carbamates. In contrast to the well-known 1,1-addition to form imidoyl radicals, a novel reaction mechanism, involving sequential hydration of isocyanides and coupling with alkoxyl/phenoxyl radicals, is disclosed by combining experimental and theoretical studies.

Nanoscale Polysulfides Reactors Achieved by Chemical Au-S Interaction: Improving the Performance of Li-S Batteries on the Electrode Level.

In this work, the chemical interaction of cathode and lithium polysulfides (LiPSs), which is a more targeted approach for completely preventing the shuttle of LiPSs in lithium-sulfur (Li-S) batteries, has been established on the electrode level. Through simply posttreating the ordinary sulfur cathode in atmospheric environment just for several minutes, the Au nanoparticles (Au NPs) were well-decorated on/in the surface and pores of the electrode composed of commercial acetylene black (CB) and sulfur powder. The Au NPs can covalently stabilize the sulfur/LiPSs, which is advantageous for restricting the shuttle effect.

Composition Directed Generation of Reactive Oxygen Species in Irradiated Mixed Metal Sulfides Correlated with Their Photocatalytic Activities.

The ability of nanostructures to facilitate the generation of reactive oxygen species and charge carriers underlies many of their chemical and biological activities. Elucidating which factors are essential and how these influence the production of various active intermediates is fundamental to understanding potential applications of these nanostructures, as well as potential risks. Using electron spin resonance spectroscopy coupled with spin trapping and spin labeling techniques, we assessed 3 mixed metal sulfides of varying compositions for their abilities to generate reactive oxygen species, photogenerate electrons, and consume oxygen during photoirradiation.

Band gap engineering of FeS2 under biaxial strain: a first principles study.

The promising photovoltaic activity of pyrite (FeS2) is attributed to its excellent optical absorptivity and earth abundance, but its band gap, 0.95 eV, is slightly lower than the optimum value of 1.3 eV.

Self-assembled monolayers of CH3S from the adsorption of CH3SSCH3 on Au(111).

By performing density functional theory calculations, we have examined the adsorption of dimethyl disulfide (CH3SSCH3) on Au(111). In addition, we have also charted the reaction paths leading to dissociation of the S-S bond and the formation of thiolate-adatom species. Further, we have simulated the scanning tunneling microscopic (STM) images of the key adsorption intermediates and products and compared them with the experimental data available in the literature.

Idiopathic premature ventricular contractions and ventricular tachycardias originating from the vicinity of tricuspid annulus: results of radiofrequency catheter ablation in thirty-five patients.

Background: In recent years, catheter ablation has increasingly been used for ablation of idiopathic premature ventricular complexes (PVCs) or ventricular tachycardias (IVTs). However, the mapping and catheter ablation of the arrhythmias originating from the vicinity of tricuspid annulus (TA) may not be fully understood. This study aimed to investigate electrophysiologic characteristics and effects of radiofrequency catheter ablation (RFCA) for patients with symptomatic PVCs and IVTs originating from the vicinity of TA.