Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets.

A widely used procedure for obtaining the complete basis set (CBS) limit of an electronic structure method is to extrapolate results from a sequence of correlation-consistent basis sets. A recent study by Xi et al. [ , , 3742-3749] trained two-point extrapolation schemes against a new extensive dataset using aug-cc-pVZ ( = D, T, Q, 5, and 6) basis set pairs.

Fitting of Coupled Potential Energy Surfaces via Discovery of Companion Matrices by Machine Intelligence.

Fitting coupled potential energy surfaces is a critical step in simulating electronically nonadiabatic chemical reactions and energy transfer processes. Analytic representation of coupled potential energy surfaces enables one to perform detailed dynamics calculations. Traditionally, fitting is performed in a diabatic representation to avoid fitting the cuspidal ridges of coupled adiabatic potential energy surfaces at conical intersection seams.

'Extended' restricted kinematic alignment results in decreased residual medial gap tightness among osteoarthritic varus knees during robotic-assisted total knee arthroplasty.

Aims: The aims of this study were: 1) to describe extended restricted kinematic alignment (E-rKA), a novel alignment strategy during robotic-assisted total knee arthroplasty (RA-TKA); 2) to compare residual medial compartment tightness following virtual surgical planning during RA-TKA using mechanical alignment (MA) and E-rKA, in the same set of osteoarthritic varus knees; 3) to assess the requirement of soft-tissue releases during RA-TKA using E-rKA; and 4) to compare the accuracy of surgical plan execution between knees managed with adjustments in component positioning alone, and those which require additional soft-tissue releases.

Methods: Patients who underwent RA-TKA between January and December 2022 for primary varus osteoarthritis were included. Safe boundaries for E-rKA were defined.

Association of fracture type with enophthalmos and intraorbital volume correction in orbital fractures: A computed tomographic study.

Purpose: To determine the influence of different types of orbital fractures on the radiographic post-treatment outcomes.

Methods: The investigation was a retrospective cohort study involving CT data of all patients who underwent delayed primary or secondary surgery for orbital/zygomatico-orbital trauma between 2019 and 2021. The sample was divided into three groups 1, 2, and 3: isolated floor, floor and medial wall, and combined orbit and zygomatic complex fractures.