Similar Publications

Structural indicators, also known as structural descriptors, including order parameters, have been proposed to quantify the structural properties of water to account for its anomalous behaviors. However, these indicators, mainly designed for bulk water, are not naturally transferrable to the vicinity of ions due to disruptions in the immediate neighboring space and a resulting loss of feature completeness. To address these non-bulk defects, we introduced a structural indicator that draws on the concept of clique number from graph theory and the criterion in agglomerative clustering, denoted as the average cluster number.

View Article and Find Full Text PDF

Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals.

J Chem Phys

January 2025

Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden.

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.

View Article and Find Full Text PDF

Progress in understanding the infrared spectrum of the H2O-O2 dimer.

J Chem Phys

January 2025

Department of Physics and Astronomy, University of Calgary, 2500 University Drive North West, Calgary, Alberta T2N 1N4, Canada.

Spectra of the weakly bound H2O-O2 dimer are studied in the region of the H2O ν2 band using a tunable quantum cascade laser to probe a pulsed supersonic slit jet expansion. These are the first gas-phase infrared spectra of H2O-O2 and among only a few such results for O2-containing complexes. Almost 100 infrared lines are assigned based on the ground state combination differences from the microwave spectrum of H2O-O2.

View Article and Find Full Text PDF

The Quantum total ankle prosthesis is a newer Food and Drug Administration (FDA)-approved fourth-generation 2-component, fixed-bearing implant in its first-generation design. The purpose of this study was to evaluate early outcome data and present our initial experience with the Quantum implant with a minimum of a 1-year follow-up. A retrospective, single-centered chart and radiographic review was performed on all patients who underwent total ankle arthroplasty with the Quantum implant from December 2021 to August 2023.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!