Cavity-modified molecular dipole switching dynamics.

Polaritonic states, which are formed by resonances between a molecular excitation and the photonic mode of a cavity, have a number of useful properties that offer new routes to control molecular photochemistry using electric fields. To provide a theoretical description of how polaritonic states affect the real-time electron dynamics in molecules, a new method is described where the effects of strong light-molecule coupling are implemented using real-time electronic structure theory. The coupling between the molecular electronic states and the cavity is described by the Pauli-Fierz Hamiltonian, and transitions between polaritonic states are induced via an external time-dependent electric field using time-dependent configuration interaction (TDCI) theory, producing quantum electrodynamics TDCI (QED-TDCI). This method is used to study laser-induced ultrafast charge transfer and dipole-switching dynamics of the LiCN molecule inside a cavity. The increase in cavity coupling strength is found to have a significant impact on the energies and transition dipole moments of the molecule-cavity system. The convergence of the polaritonic state energies as a function of the number of included electronic and photonic basis states is discussed.

The impact of spiritual well-being and social support on substance use treatment outcomes within a sample of predominantly Black/African American adults.

INTRO: Substance use and associated problems often return following treatment for substance use disorder (SUD), which disproportionally impact Black/African American (AA) individuals. Social support and spiritual well-being are sources of recovery capital identified as particularly important among Black/AA adults. Social support and spiritual well-being are also posited mechanisms in 12-step; thus, this study tested the effects of social support and spiritual well-being on substance use outcomes over time, distinct from 12-step involvement, among Black/AA adults post-SUD treatment. The study hypothesized that social support and spiritual well-being would demonstrate significant interactions with time, respectively, on substance use frequency and substance use consequences, above the effect of 12-step involvement. METHOD: The study drew data from a study of 262 adults (95.4 % Black/AA) entering residential SUD treatment (NCT#01189552). Assessments were completed at pretreatment and at 3-, 6-, and 12-months posttreatment. Two generalized linear mixed models (GLMM) tested the effects of social support and spiritual well-being, above the effect of 12-step involvement, on substance use frequency and substance use consequences over the course of 12-months posttreatment. RESULTS: Higher spiritual well-being predicted significantly less frequent substance use during recovery (ß = 0.00, p = .03). Greater 12-step involvement predicted significantly fewer substance use consequences during recovery (ß = 0.00, p = .02). In post hoc analyses the effect of spiritual well-being and 12-step involvement dissipated by 3.5- and 6.6-months posttreatment, respectively. The study found no significant effects of social support over time. DISCUSSION: Spiritual well-being and 12-step involvement are associated with lower substance use and substance use consequences, respectively, in the early months of posttreatment recovery among Black/AA adults. These findings contribute to the growing recovery capital literature informing paths to recovery and sources of support outside of 12-step affiliation. However, these effects diminish over time.

Tailoring light-induced charge transfer and intersystem crossing in FeCO using time-dependent spin-orbit configuration interaction.

Real-time (RT) electronic structure methods provide a natural framework for describing light-matter interactions in arbitrary time-dependent electromagnetic fields (EMF). Optically induced excited state transitions are of particular interest, which require tuned EMF to drive population transfer to and from the specific state(s) of interest. Intersystem crossing, or spin-flip, may be driven through shaped EMF or laser pulses. These transitions can result in long-lived "spin-trapped" excited states, which are especially useful for materials requiring charge separation or protracted excited state lifetimes. Time-dependent configuration interaction (TDCI) is unique among RT methods in that it may be implemented in a basis of eigenstates, allowing for rapid propagation of the time-dependent Schrödinger equation. The recent spin-orbit TDCI (TD-SOCI) enables a real-time description of spin-flip dynamics in an arbitrary EMF and, therefore, provides an ideal framework for rational pulse design. The present study explores the mechanism of multiple spin-flip pathways for a model transition metal complex, FeCO, using shaped pulses designed to drive controlled intersystem crossing and charge transfer. These results show that extremely tunable excited state dynamics can be achieved by considering the dipole transition matrix elements between the states of interest.

Group behavioral activation with and without a smartphone app in intensive outpatient treatment for substance use disorder: A three-arm randomized controlled trial.

INTRODUCTION: Reward deficits negatively impact recovery from substance use disorder (SUD). LETS ACT, a behavioral activation treatment targeting substance-free reward, has demonstrated effectiveness in reducing post treatment substance use. There remains room for modifications to extend recovery gains, and LETS ACT remains largely untested in outpatient treatment. We tested the effect of LETS ACT when delivered alongside intensive outpatient SUD treatment, with and without a smartphone app designed to extend access to treatment content outside of clinician-administered sessions. METHODS: In this three-arm randomized controlled trial (N = 206; 54 % White, 67 % male), all participants received intensive outpatient SUD treatment as usual (TAU) and either LETS ACT (n = 56), smartphone-enhanced LETS ACT (n = 65), or assessments only (n = 61). Substance use days and substance related problems were assessed through 12 months posttreatment. RESULTS: Generalized estimating equations indicated a significant condition*time interaction for substance use days; Days of substance use significantly declined from pretreatment until 1-month for TAU, 3-months for LETS ACT-SE, and 6-months for LETS ACT. Decreases in substance-related problems were maintained across all conditions through 12 months. CONCLUSIONS: Adding LETS ACT to intensive outpatient treatment resulted in significant decreases in substance use through 6 months posttreatment, yet these gains were not sustained through 12 months posttreatment. A smartphone app did not facilitate superior treatment outcomes. Future studies should consider factors impacting treatment efficacy in outpatient settings and the utility of providing more than six sessions of behavioral activation.