Inferring social signals from the eyes in male schizophrenia.

Nonverbal communication habitually leaks out in ways that expose underlying thoughts, true feelings, and integrity of a counterpart. Social cognition is deficient in a wide range of mental disorders, including schizophrenia (SZ). Inferring social signals through the eyes is pivotal for social interaction but remains poorly investigated.

Azide-based preparation of fused heterocyclic imines and their multicomponent reactions.

Structurally diverse pyrroles, indoles and imidazoles bearing an -ω-azidoalkyl moiety and an aldehyde or ketone function were prepared and successfully introduced into imine generation the intramolecular Staudinger/aza-Wittig tandem reaction. Reduction of the generated imines led to medicinally relevant nitrogen-containing fused heterocycles such as tetrahydropyrrolo[1,2-]pyrazines and diazepines. Rare 8-membered hexahydropyrrolo[1,2-][1,4]diazocine and 9-membered dihydro-4,8-(metheno)pyrrolo[1,2-][1,4]diazacycloundecine were also synthesized.

'The mirror of the soul?' Inferring sadness in the eyes.

The eyes are widely regarded as the mirror of the soul, providing reliable nonverbal information about drives, feelings, and intentions of others. However, it is unclear how accurate emotion recognition is when only the eyes are visible and whether inferring of emotions is altered across healthy adulthood. To fill this gap, the present piece of research was directed at comparing the ability to infer basic emotions in two groups of typically developing females that differed in age.

Reading language of the eyes in female depression.

Aberrations in non-verbal social cognition have been reported to coincide with major depressive disorder. Yet little is known about the role of the eyes. To fill this gap, the present study explores whether and, if so, how reading language of the eyes is altered in depression.

Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-ray Photoelectron Spectra.

We present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS). Taking advantage of spin adaptation, automatic code generation, and density fitting, our implementation can perform calculations for molecules with more than 1500 molecular orbitals, incorporating static and dynamic correlation in the ground and excited electronic states. We demonstrate the capabilities of MR-ADC methods by simulating the XPS spectra of substituted ferrocene complexes and azobenzene isomers.

Ebullition dominates methane emissions in stratified coastal waters.

Coastal areas are an important source of methane (CH). However, the exact origins of CH in the surface waters of coastal regions, which in turn drive sea-air emissions, remain uncertain. To gain a comprehensive understanding of the current and future climate change feedbacks, it is crucial to identify these CH sources and processes that regulate its formation and oxidation.

Simulating transient X-ray photoelectron spectra of Fe(CO) and its photodissociation products with multireference algebraic diagrammatic construction theory.

Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the gap between theory and experiment in understanding the photoactivated dynamics in molecules and materials. However, simulating X-ray photoelectron spectra along a photochemical reaction pathway is challenging as it requires accurate description of electronic structure incorporating core-hole screening, orbital relaxation, electron correlation, and spin-orbit coupling in excited states or at nonequilibrium ground-state geometries. In this work, we employ the recently developed multireference algebraic diagrammatic construction theory (MR-ADC) to investigate the core-ionized states and X-ray photoelectron spectra of Fe(CO) and its photodissociation products (Fe(CO), Fe(CO)) following excitation with 266 nm light.

Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory.

We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of spin-orbit coupling and dynamic correlation effects in multiconfigurational electronic states. In our approach, the energies and wave functions of electronic states are computed by treating electron repulsion and spin-orbit coupling operators as equal perturbations to the nonrelativistic complete active-space wave functions, and their contributions are incorporated fully up to the second order. The spin-orbit effects are described using the Breit-Pauli (BP) or exact two-component Douglas-Kroll-Hess (DKH) Hamiltonians within spin-orbit mean-field approximation.

Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations.

Algebraic diagrammatic construction (ADC) is a computationally efficient approach for simulating excited electronic states, absorption spectra, and electron correlation. Due to their origin in perturbation theory, the single-reference ADC methods may be susceptible to spin contamination when applied to molecules with unpaired electrons. In this work, we develop an approach to quantify spin contamination in the ADC calculations of electronic excitations and apply it to a variety of open-shell molecules starting with either the unrestricted (UHF) or restricted open-shell (ROHF) Hartree-Fock reference wavefunctions.

Dynamic brain communication underwriting face pareidolia.

Face pareidolia is a tendency to seeing faces in nonface images that reflects high tuning to a face scheme. Yet, studies of the brain networks underwriting face pareidolia are scarce. Here, we examined the time course and dynamic topography of gamma oscillatory neuromagnetic activity while administering a task with nonface images resembling a face.

NIR-II emissive donor-acceptor-donor fluorophores for dual fluorescence bioimaging and photothermal therapy applications.

Fluorescence bioimaging with near-infrared II (NIR-II) emissive organic fluorophores has proven to be a viable noninvasive diagnostic technique. However, there is still the need for the development of fluorophores that possess increased stability as well as functionalities that impart stimuli responsiveness. Through strategic design, we can synthesize fluorophores that possess not only NIR-II optical profiles but also pH-sensitivity and the ability to generate heat upon irradiation.

Quantitative intra- and intergeneric taxonomic relationships among Micrococcaceae strains reveal contradictions in the historical assignments of the strains and indicate the need for species reclassification.

This article reports the results of quantitative intra- and intergeneric taxonomic relationships among Micrococcaceae strains and a novel endophytic bacterium (SG) isolated from a suspension culture of Arabidopsis thaliana (L.) Heynh in our laboratory. The known strain Rothia sp.

Emotions behind a mask: the value of disgust.

The impact of face masks on social cognition and interaction became a popular topic due to the long-lasting COVID-19 pandemic. This theme persists in the focus of attention beyond the pandemic, since face covering not only reduces the overall amount of face information available but also introduces biases and prejudices affecting social perception at large. Many questions are still open.

Relationship between journal impact factor and the thoroughness and helpfulness of peer reviews.

The Journal Impact Factor is often used as a proxy measure for journal quality, but the empirical evidence is scarce. In particular, it is unclear how peer review characteristics for a journal relate to its impact factor. We analysed 10,000 peer review reports submitted to 1,644 biomedical journals with impact factors ranging from 0.

Two-State Hydrogen Atom Transfer Reactivity of Unsymmetric [Cu(O)(NO)] Complexes.

We report the temperature-dependent spin switching of dicopper oxo nitrosyl [Cu(O)(NO)] complexes and their influence on hydrogen atom transfer (HAT) reactivity. Electron paramagnetic resonance (EPR) and Evans method analysis suggest that [Cu(O)(NO)] complexes transition from the = 1/2 to the = 3/2 state around ca. 202 K.

Core-Excited States and X-ray Absorption Spectra from Multireference Algebraic Diagrammatic Construction Theory.

We report the development and benchmark of multireference algebraic diagrammatic construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption spectra (XAS). Our work features an implementation that incorporates core-valence separation into the strict and extended second-order MR-ADC approximations (MR-ADC(2) and MR-ADC(2)-X), providing efficient access to high-energy excited states without including inner-shell orbitals in the active space. Benchmark results on a set of small molecules indicate that at equilibrium geometries, the accuracy of MR-ADC is similar to that of single-reference ADC theory when static correlation effects are not important.

Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra.

Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species requires insights from theoretical calculations that can accurately describe orbital relaxation and electron correlation effects in open-shell electronic states. In this Review, we describe the current state of algebraic diagrammatic construction (ADC) theory for simulating charged excitations and its recent developments.

Do subtle cultural differences sculpt face pareidolia?

Face tuning to non-face images such as shadows or grilled toasts is termed face pareidolia. Face-pareidolia images represent a valuable tool for investigation of social cognition in mental disorders. Here we examined (i) whether, and, if so, how face pareidolia is affected by subtle cultural differences; and (ii) whether this impact is modulated by gender.

Electronic Structure and Ultrafast Electron Dynamics in CuO Photocatalysts Probed by Surface Sensitive Femtosecond X-ray Absorption Near-Edge Structure Spectroscopy.

CuO is often employed as a photocathode for H evolution and CO reduction, but observed efficiency is still far below the theoretical limit. To bridge the gap requires understanding the CuO electronic structure; however, computational efforts lack consensus on the orbital character of the photoexcited electron. In this study, we measure the femtosecond XANES spectra of CuO at the Cu M and O L edges to track the element-specific dynamics of electrons and holes.

C(sp)-H cyanation by a formal copper(iii) cyanide complex.

High-valent metal oxo complexes are prototypical intermediates for the activation and hydroxylation of alkyl C-H bonds. Substituting the oxo ligand with other functional groups offers the opportunity for additional C-H functionalization beyond C-O bond formation. However, few species aside from metal oxo complexes have been reported to both activate and functionalize alkyl C-H bonds.

Simulating Spin-Orbit Coupling with Quasidegenerate -Electron Valence Perturbation Theory.

We present the first implementation of spin-orbit coupling effects in fully internally contracted second-order quasidegenerate -electron valence perturbation theory (SO-QDNEVPT2). The SO-QDNEVPT2 approach enables the computations of ground- and excited-state energies and oscillator strengths combining the description of static electron correlation with an efficient treatment of dynamic correlation and spin-orbit coupling. In addition to SO-QDNEVPT2 with the full description of one- and two-body spin-orbit interactions at the level of two-component Breit-Pauli Hamiltonian, our implementation also features a simplified approach that takes advantage of spin-orbit mean-field approximation (SOMF-QDNEVPT2).

Crystallographically Textured and Magnetic LaCu-Substituted Ba-Hexaferrite with Excellent Gyromagnetic Properties.

Excellent gyromagnetic properties of textured, bulk Ba-hexaferrite samples are required for low-loss, self-biased applications for microwave and millimeter-wave (MMW) devices. However, conventionally processed bulk Ba-hexaferrite ceramics typically demonstrate low remanent magnetization values, 4π, of 2.0~3.

Face pareidolia in male schizophrenia.

Faces are valuable signals for efficient social interaction. Yet, social cognition including the sensitivity to a coarse face scheme may be deviant in schizophrenia (SZ). Tuning to faces in non-face images such as shadows, grilled toasts, or ink blots is termed face pareidolia.

Does the right ventricle size influence the left ventricle size and function in children with Ebstein anomaly?

Purpose: Patients with Ebstein anomaly (EA) have a variety of clinical manifestation. The assessment of structural and geometric characteristics of the heart is important for optimal management.

Methods: We retrospectively analyzed echocardiography database from 2009 to 2020.