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.

Imaging PD-L1 in the brain-Journey from the lab to the clinic.

Background: Immune checkpoint inhibitors (ICPIs) have proven to restore adaptive anti-tumor immunity in many cancers; however, no noteworthy therapeutic schedule has been established for patients with glioblastoma (GBM). High programmed death-ligand 1 (PD-L1) expression is associated with immunosuppressive and aggressive phenotypes in GBM. Presently, there is no standardized protocol for assessing PD-L1 expression levels to select patients and monitor their response to ICPI therapy.

Leadership competencies for dentists: What do undergraduate students think?

Dentists face difficult situations and challenges every day, but undergraduate dental students in Pakistan are not formally taught leadership skills or assessed for these skills. This study aims to explore the perception of undergraduate dental students on various leadership competencies. A multi-institutional cross-sectional observational study was conducted on undergraduate students in five institutions by using universal sampling technique.

Reformulation of Time-Dependent Density Functional Theory for Nonperturbative Dynamics: The Rabi Oscillation Problem Resolved.

Rabi oscillations have long been thought to be out of reach in simulations using time-dependent density functional theory (TDDFT), a prominent symptom of the failure of the adiabatic approximation for nonperturbative dynamics. We present a reformulation of TDDFT which requires response quantities only, thus enabling an adiabatic approximation to predict such dynamics accurately because the functional is evaluated on a density close to the ground state, instead of on the fully nonperturbative density. Our reformulation applies to any real-time dynamics, redeeming TDDFT far from equilibrium.

Exploring psychiatric patient restraints: Balancing safety, ethics, and patient rights in mental healthcare.

Restraint, often linked with limiting an individual's freedom of movement, has become a focal point of extensive discussion and evaluation within the realm of mental healthcare. Striking a delicate balance between ensuring individual safety and minimizing reliance on restraint methods poses a significant challenge. In mental health inpatient settings, the prevalent forms of restraint encompass physical, chemical, environmental, and psychological methods.