Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals.

In this work, we present a non-orthogonal configuration interaction (NOCI) approach to address the rotational corrections in multicomponent quantum chemistry calculations where hydrogen nuclei and electrons are described with orbitals under Hartree-Fock (HF) and density functional theory (DFT) frameworks. The rotational corrections are required in systems such as diatomic (HX) and nonlinear triatomic molecules (HXY), where localized broken-symmetry nuclear orbitals have a lower energy than delocalized orbitals with the correct symmetry. By restoring rotational symmetry with the proposed NOCI approach, we demonstrate significant improvements in proton binding energy predictions at the HF level, with average rotational corrections of 0.

Electron superhalogens as positronium superhalogens.

Positronium (Ps) exhibits the ability to form energetically stable complexes with atoms and molecules before annihilation occurs. In particular, F, a halogen, shows the highest reported positronium binding energy (2.95 eV) in the periodic table.

Task-based transferable deep-learning scatter correction in cone beam computed tomography: a simulation study.

Purpose: X-ray scatter significantly affects the image quality of cone beam computed tomography (CBCT). Although convolutional neural networks (CNNs) have shown promise in correcting x-ray scatter, their effectiveness is hindered by two main challenges: the necessity for extensive datasets and the uncertainty regarding model generalizability. This study introduces a task-based paradigm to overcome these obstacles, enhancing the application of CNNs in scatter correction.

A Water-Promoted Mars-van Krevelen Reaction Dominates Low-Temperature CO Oxidation over Au-FeO but Not over Au-TiO.

We provide experimental evidence that is inconsistent with often proposed Langmuir-Hinshelwood (LH) mechanistic hypotheses for water-promoted CO oxidation over Au-FeO. Passing CO and HO, but no O, over Au-γ-FeO at 25 °C, we observe significant CO production, inconsistent with LH mechanistic hypotheses. Experiments with HO further show that previous LH mechanistic proposals cannot account for water-promoted CO oxidation over Au-γ-FeO.

A nuclear configuration interaction approach to study nuclear spin effects: an application to ortho- and para- He @C.

We introduce a non-orthogonal configuration interaction approach to investigate nuclear quantum effects on energies and densities of confined fermionic nuclei. The Hamiltonian employed draws parallels between confined systems and many-electron atoms, where effective non-Coulombic potentials represent the interactions of the trapped particles. One advantage of this method is its generality, as it offers the potential to study the nuclear quantum effects of various confined species affected by effective isotropic or anisotropic potentials.

Multicomponent wavefunction-in-DFT embedding for positronium molecules.

This work presents an extension of the projector operator embedding scheme of Manby et al. [J. Chem.

Single nuclei RNA sequencing investigation of the Purkinje cell and glial changes in the cerebellum of transgenic Spinocerebellar ataxia type 1 mice.

Glial cells constitute half the population of the human brain and are essential for normal brain function. Most, if not all, brain diseases are characterized by reactive gliosis, a process by which glial cells respond and contribute to neuronal pathology. Spinocerebellar ataxia type 1 (SCA1) is a progressive neurodegenerative disease characterized by a severe degeneration of cerebellar Purkinje cells (PCs) and cerebellar gliosis.

Outcomes of Computer-Assisted Total Knee Arthroplasty Compared to Conventional TKA: A Bicentric Controlled Retrospective Clinical Study.

Despite the globally ascertained success of Total Knee Arthroplasty (TKA) procedure, 20% of patients are still unsatisfied with the surgery results. The purpose of the study is to identify the functional and radiological outcomes of the computer-assisted (CAS) TKA compared to the conventional technique. The clinical databases and medical records of both clinical sites were retrospectively analyzed, and then according to study time-lapse, inclusion, and exclusion criteria, eligible patients were retrieved and included.

Covalent bonds in positron dihalides.

We report a computational study on homo- and heteronuclear e[XY] compounds formed by two halide anions (X, Y = F, Cl, Br) and one positron. Our results indicate the formation of energetically stable positronic molecules in all cases. Analysis of the electron and positron densities points out that the formation of positron covalent bonds underlies the stabilization of the otherwise repelling dihalides, revealing that positronic bonding can reach far beyond the previously addressed e[HH] molecule [J.

Spectroscopic and Time-Dependent DFT Study of the Photophysical Properties of Substituted 1,4-Distyrylbenzenes.

In this contribution, we examine the photophysical properties of 15 totally 1,4-distyrylbenzene derivatives (DSBs) functionalized with different electron-donating (ED) and electron-withdrawing (EW) groups by experimental and computational methodologies. We use UV-vis and fluorescence spectroscopies to determine the experimental optical properties such as the maximum absorption (λ) and emission (λ) wavelengths, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gaps (Δ), the molar extinction coefficients (ε), the fluorescence quantum yields (Φ), and the fluorescence lifetimes (τ). We also calculate the experimental spontaneous emission decay rate () and correlate all of these magnitudes to the corresponding calculated properties, maximum absorption (λ) and emission (λ) wavelengths, vertical transition energies (Δ), oscillator strength (), and spontaneous emission decay rate (), obtained by the time-dependent density functional theory method.

Participatory capacities and vulnerabilities assessment: Towards the realisation of community-based early warning system for deep-seated landslides.

Existing frameworks of community-based early warning systems (CBEWS) lack focus on its actual implementation. Furthermore, they do not describe how a top-down early warning system (EWS) can be transformed into a CBEWS. Hence, to support the establishment of a community-based early warning system for deep-seated landslides (CBEWS-L), this study aimed to assess the capacities and vulnerabilities of five in the Philippines.

The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach.

The any particle molecular orbital grid-based Hartree-Fock approach (APMO-GBHF) is proposed as an initial step to perform multi-component post-Hartree-Fock, explicitly correlated, and density functional theory methods without basis set errors. The method has been applied to a number of electronic and multi-species molecular systems. Results of these calculations show that the APMO-GBHF total energies are comparable with those obtained at the APMO-HF complete basis set limit.

Theoretical calculation of polarizability isotope effects.

We propose a scheme to estimate hydrogen isotope effects on molecular polarizabilities. This approach combines the any-particle molecular orbital method, in which both electrons and H/D nuclei are described as quantum waves, with the auxiliary density perturbation theory, to calculate analytically the polarizability tensor. We assess the performance of method by calculating the polarizability isotope effect for 20 molecules.

Negative muon chemistry: the quantum muon effect and the finite nuclear mass effect.

The any-particle molecular orbital method at the full configuration interaction level has been employed to study atoms in which one electron has been replaced by a negative muon. In this approach electrons and muons are described as quantum waves. A scheme has been proposed to discriminate nuclear mass and quantum muon effects on chemical properties of muonic and regular atoms.

Submacular hemorrhage secondary to congenital toxoplasmosis.

We report the case of a patient with congenital toxoplasmosis and submacular hemorrhage caused by a neovascular membrane who underwent an intravitreal injection of C3F8 and bevacizumab, and had a good visual recovery.