Capturing the Elusive Curve-Crossing in Low-Lying States of Butadiene with Dressed TDDFT.

A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photoinduced dynamics in small polyenes. Due to the coupling of electronic and nuclear motions, the dark 2Ag state, known to have double-excitation character, can be reached after an initial photoexcitation to the bright 1Bu state via crossings of their potential energy surfaces. However, the shapes of the surfaces are so poorly captured by most electronic structure methods, that the crossing is missed or substantially mis-located.

Intravascular Imaging-Guided Versus Angiography-Guided Percutaneous Coronary Intervention in Patients With ST-Segment Elevation Myocardial Infarction in the United States.

Background: The role of Intravascular ultrasound (IVUS) and optical coherence tomography (OCT) is still unclear in patients with STEMI undergoing PCI in the current second-generation DES era.

Aims: This study aimed to evaluate the trends and outcomes of IVUS-guided PCI in patients with STEMI.

Methods: We used the National Inpatient Sample (NIS) database from 2016 to 2021.

Performance of HPV Self-Sample Collected by a Novel Kit in Comparison with Clinician Collected Sample for Cervical Cancer Screening.

Background And Objectives: We are reporting the performance of HPV self-sample collected by a novel kit in comparison with clinician collected cervical sample for HPV testing for cervical cancer screening.

Methods: Consenting, eligible women aged 25 to 60, with a positive cervical cancer screening test report in the past one year but without any prior treatment for cervical abnormalities were enrolled in the study. Each woman provided 2 samples for the HPV test (vaginal self-sample collected with the CERVICHECKTM, an indigenous kit from India and cervical sample collected by the clinician).

Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent.

Electronic coherences are key to understanding and controlling photoinduced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to capture the correct coherence behavior. For simulations, we show that, unlike traditional trajectory-based schemes, exact-factorization-based methods approximate these correlation terms and correctly capture electronic coherences in a range of situations, including their spatial dependence, an important aspect that influences subsequent electron dynamics and that is becoming accessible in more experiments.

A two-step hydrothermal method for micro/nanotextured titanium implants and their integration outcomes in goat mandible.

Background: A crucial aspect of contemporary dental implant research is modifying implant microdesign to achieve early and robust osseointegration. This study describes a new facile subtraction approach for microdesign modification of titanium implants using akali-hydrothermal followed by ion-exchange reaction (AHIE) in a salt solution, and compares osseointegration performance to machined titanium alloy (negative control) implants.

Methods: The morphology, wettability, and roughness of the implant surfaces were evaluated.