Attribution theory

In this work, we utilize our recently developed machine learning (ML)-corrected ab initio dispersion (aiD) potential, known as D3-ML, which is based on the comprehensive SAPT10K dataset and relies solely on Cartesian coordinates as input, to address the dispersion deficiencies in second-order Møller-Plesset perturbation theory (MP2) by replacing its problematic dispersion and exchange-dispersion terms with D3-ML. This leads to the development of a new dispersion-corrected MP2 method, MP2+aiD(CCD), which outperforms other spin-component-scaled and dispersion-corrected MP2 methods as well as popular ML models for predicting noncovalent interactions across various datasets, including S66 × 8, NAP6 (containing 6 naphthalene dimers), L7, S12L, DNA-ellipticine, the C60 dimer, and C60[6]CPPA...

This study investigates the goal/habit imbalance theory of compulsion in obsessive-compulsive disorder (OCD), which postulates enhanced habit formation, increased automaticity, and impaired goal/habit arbitration. It directly tests these hypotheses using newly developed behavioral tasks. First, OCD patients and healthy participants were trained daily for a month using a smartphone app to perform chunked action sequences. Despite similar procedural learning and attainment of habitual performance (measured by an objective automaticity criterion) by both groups, OCD patients self-reported higher subjective habitual tendencies via a recently developed questionnaire...

Chiral sulfur pharmacophores are crucial for drug discovery in bioscience and medicinal chemistry. While the catalytic asymmetric synthesis of sulfoxides and sulfinate esters with stereogenic-at-sulfur(IV) centres is well developed, the synthesis of chiral sulfinamides remains challenging, which has primarily been attributed to the high nucleophilicity and competing reactions of amines. In this study, we have developed an efficient methodology for the catalytic asymmetric synthesis of chiral sulfinamides and sulfinate esters by the sulfinylation of diverse nucleophiles, including aromatic amines and alcohols, using our bifunctional chiral 4-arylpyridine N-oxides as catalysts...

The application of pressure sensors based on perovskite in high-humidity environments is limited by the effect of water on their stability. Endowing sensors with superhydrophobicity is an effective strategy to overcome the issue. In this work, MAPbBr3 /Polyvinylidene Fluoride-TFSI composite was prepared by a one-step in-situ strategy to form a flexible superhydrophobic pressure sensor, which exhibited a contact angle of 150.25°. The obtained sensor exhibited a sensitivity of 0.916 in 1 kPa, a detection limit of 0...

Nanobubbles (NBs) are classified in two distinct categories: surface and bulk. Surface NBs are readily observed using atomic force microscopy (AFM), while the existence of bulk NBs has been a subject of debate, conflicting with the diffusion theory's predictions. Current methodologies for identifying bulk NBs yield inconclusive results. In this study, Langmuir Blodgett (LB) technique and AFM, are utilized to visualize NB imprints on anionic, cationic and zwitterionic lipid films deposited on glass-slide substrates...

While virtually all suicide attempters experience ideations, not all who think about suicide will attempt or die by suicide. The ideation-to-action framework has led to new theories distinguishing suicide ideators from suicide attempters. The framework suggests that suicide progresses on a spectrum of thoughts and behaviors with different identifiers and explanations. The concept of acquired capability for suicide (ACS), conceptualized by the Interpersonal Psychological Theory of Suicide, is the first to explain the movement from ideation to action...

Piezo1, a mechano-activated ion channel, has wide-ranging physiological and therapeutic implications, with the ongoing development of specific agonists unveiling cellular responses to mechanical stimuli. In our study, we systematically analyzed the chemical subunits in Piezo1 protein agonist Yoda1 to comprehend the structure-activity relationship and push forward next-generation agonist development. Preliminary screening assays for Piezo1 agonism were performed using the Piezo1-mCherry-transfected HEK293A cell line, keeping Yoda1 as a positive control...

OBJECTIVE: to learn the meanings attributed to pregnancy loss by women with Lupus. METHOD: qualitative research, based on Symbolic Interactionism and Grounded Theory. Data collection took place between January and August 2022 through in-depth interviews. Data analysis went through the stages of initial and focused coding. RESULTS: seventeen women participated. The central phenomenon "The climb to motherhood: falls and overcoming" was constructed, consisting of three categories: "Falling to the ground during the climb: the experience of pregnancy loss"; "Getting up and following the path: new attempts to conceive"; and "Remembering the journey: meanings attributed to pregnancy losses"...

Queer Criminology is a newfound area of exploration within the discipline of Criminology, which is uniquely positioned to deal with issues regarding crime and victimisation concerning those from the LGBTQIA+ community and gender diverse/minoritized groups. The field of "Queer Criminology" has become vast and expanding, having explored issues of interpersonal, structural and systematic inequality concerning those from the community and beyond. To this end, narratives of victimisation, trauma and injustice have dominated (and limited) understandings of Queer Criminology...

The development of polymeric-composites Agx%DP25-PET (x=0,1,2,3) may significantly boost the potential application of Agx%DP25 (x=0,1,2,3) photocatalytic powders. Producing large-scale nano-composites with hybrid-surfaces, that are also flexible materials and easy to employ in a variety of environments. A set of photocatalytic nan-composites embedded with the polymeric binder poly (acrylonitrile-co-butadiene)-dicarboxy terminated (C7H9N) were performed and evaluated for wastewater treatment applications. The results reveal that the flexible polymeric composites (Agx%DP25-PET, x=0,1,2,3) have photocatalytic activity in aqua media to degrade methylene blue (MB) under visible-light...

Three-atom transition metal clusters (TATMCs) with remarkable catalytic activities, especially Nb3 , Zr3 , and Y3 , are proven to be suitable candidates for efficient ammonia production. The pursuit of effective strategies to further promote the ammonia synthesis performance of TATMCs is necessary. In this study, we systematically investigate the effect of external electric fields on tuning the N2 adsorption and NN* activation performances of Nb3 , Zr3 , and Y3 . Our findings demonstrate that the medium and low positive fields promote the N2 adsorption performance of Nb3 , while both positive and negative fields enhance nitrogen adsorption on Zr3 ...

This study presents new insights into the potential role of polyelectrolyte interfaces in regulating low friction and interstitial fluid pressurization of cartilage. Polymer brushes composed of hydrophilic 3-sulfopropyl methacrylate potassium salt (SPMK) tethered to a PEEK substrate (SPMK- g -PEEK) are a compelling biomimetic solution for interfacing with cartilage, inspired by the natural lubricating biopolyelectrolyte constituents of synovial fluid. These SPMK- g -PEEK surfaces exhibit a hydrated compliant layer approximately 5 μm thick, demonstrating the ability to maintain low friction coefficients (μ ∼ 0...

M x Co3- x O4 co-catalysed photoanodes with high potential for improvement in PEC water-oxidizing properties are reported. However, it is difficult to control the recombination of photogenerated carriers at the interface between the catalyst and cocatalyst. Here, an ultra-thin MgO passivation layer was introduced into the M x Co3- x O4 /BiVO4 coupling system to construct a ternary composite photoanode Co2 AlO4 /MgO/BiVO4 . The photocurrent density of the electrode is 3.52 mA cm-2 , which is 3.2 times that of BiVO4 (at 1...

Despite significant strides in lymphatic system imaging, the timely diagnosis of lymphatic disorders remains elusive. One main cause for this is the absence of standardized, quantitative methods for real-time analysis of lymphatic contractility. Here, we address this unmet need by combining near-infrared lymphangiography imaging with an innovative analytical workflow. We combined data acquisition, signal processing, and statistical analysis to integrate traditional peak and-valley with advanced wavelet time-frequency analyses...

Density functional theory-based simulations are applied to study the electronic structures, carrier masses, carrier mobility and carrier relaxation times in bulk and two-dimensional (2D) Zn2 (V,Nb,Ta)N3 ternary nitrides. Bulk Zn2 (V,Nb,Ta)N3 possess moderate band gap sizes of 2.17 eV, 3.11 eV, and 3.40 eV, respectively. Two-dimensional Zn2 (V,Nb,Ta)N3 have slightly higher band gap sizes of 2.77 eV, 3.33 eV, and 3.23 eV, respectively. Carrier mass, carrier mobility and carrier relaxation time are found to be anisotropic in all the studied structures...

The energy-efficient, clean, and quiet attributes of electric vehicles offer solutions to conventional challenges related to resource scarcity and environmental pollution. Consequently, thorough research into harmonizing energy recuperation during braking, enhancing vehicle stability, and ensuring occupant comfort in electric vehicles is imperative for their effective advancement. The study introduces a regenerative braking control strategy for electric vehicles founded on game theory optimization to enhance braking performance and optimize braking energy utilization...

The United States is facing a drug overdose crisis, and stigma against people who use drugs is a major roadblock to implementing solutions. Despite the public health importance of understanding and mitigating substance use stigma, prior research has focused mainly on perceptions of individuals with substance use disorders and a limited set of demographic traits. This leaves critical gaps in our understanding of stigma against fentanyl overdose decedents, who represent a much broader group, including people who use substances recreationally...

Field effect transistors (FETs) and related devices have enabled tremendous advances in electronics, as well as studies of fundamental phenomena. FETs are classically actuated as fields charge/discharge materials, thereby modifying their resistance. Here, we develop charge exchange transistors (CETs) that comprise thin films whose resistance is modified by quantum charge exchange processes, e.g., redox and bonding. We first use CETs to probe the metallocene-thin film interaction during cyclic voltammetry. Remarkably, CETs reveal transient resistance peaks associated with charge transfer during both oxidation and reduction...

As important naturally occurring chromophores, photophysical/chemical properties of quinoid flavins have been extensively studied both experimentally and theoretically. However, little is known about the transition dipole moment (TDM) orientation of excited-state absorption transitions of these important compounds. This aspect is of high interest in the fields of photocatalysis and quantum control studies. In this work, we employ polarization-associated spectra (PAS) to study the excited-state absorption transitions and the underlying TDM directions of a standard quinoid flavin compound...

When searching over associations between congenital ear abnormalities, especially microtia and affiliated deformities like cleft lip or palate and congenital heart diseases, some clinical analysis and genetic theories are found. A 10-year-old boy sent to the plastic surgery hospital was puzzled by a congenital anterior auricular fistula with fluid trace for more than 9 years. The preoperative diagnoses were branchial cleft fistula and congenital left ear deformity with postoperation of TOF. By browsing over studies on genetic concerns and clinical performance, it may be attributed to a possible association between microtia, branchial cleft fistula, and tetralogy of Fallot, though whose fundamental mechanisms remain concerned...