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.

Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings.

We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and forces follows a straightforward extension of the DeePMD approach for ground-state energies and forces, how to learn the map between the non-adiabatic coupling vectors (NACV) and the local chemical environment descriptors of DeePMD is less trivial. Most implementations of machine-learning-based non-adiabatic dynamics inherently approximate the NACVs, with an underlying assumption that the energy-difference-scaled NACVs are conservative fields.

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.

Spontaneous Coronary Artery Dissection with Cardiogenic Shock in the United States.

Background: Spontaneous coronary artery dissection (SCAD) is defined as a non-traumatic separation of the epicardial coronary artery walls that creates a false lumen. SCAD poses a difficult challenge in management, as decisions regarding revascularization and medical management seem to be tailored to the individual patient. We evaluated and compared outcomes based on cardiogenic shock in patients with SCAD utilizing Nationwide Readmissions Database (NRD) between January 1, 2016, to December 30, 2020.

Spontaneous coronary artery dissection outcomes among pregnant vs. non-pregnant women.

Aims: Spontaneous coronary artery dissection (SCAD) has become increasingly recognized. It accounts for <1-4% of acute coronary syndrome presentations. Overall, however, it makes up over 40% of pregnancy-associated myocardial infarction.

Exact-Factorization-Based Surface Hopping without Velocity Adjustment.

While surface hopping has emerged as a powerful method for simulating non-adiabatic dynamics in large molecules, the nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its reliability. Here we propose a new scheme that eliminates these aspects by combining the nuclear equation from the quantum-trajectory surface-hopping approach with the electronic equation derived from the exact-factorization approach. The resulting method, denoted QTSH-XF, yields a surface-hopping method on firmer ground than previous and is shown to successfully capture dynamics in Tully models and in a linear vibronic coupling model of the photoexcited uracil cation.

Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states.

Advances in coherent light sources and development of pump-probe techniques in recent decades have opened the way to study electronic motion in its natural time scale. When an ultrashort laser pulse interacts with a molecular target, a coherent superposition of electronic states is created and the triggered electron dynamics is coupled to the nuclear motion. A natural and computationally efficient choice to simulate this correlated dynamics is a trajectory-based method where the quantum-mechanical electronic evolution is coupled to a classical-like nuclear dynamics.

Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory.

Although useful to extract excitation energies of states of double-excitation character in time-dependent density functional theory that are missing in the adiabatic approximation, the frequency-dependent kernel derived earlier [Maitra et al., J. Chem.

Performance of HDP-Gestosis Score and Ophthalmic Artery Doppler in Prediction of Pre-eclampsia.

Purpose Of Study: To study the predictive accuracy of maternal characteristics, mean arterial pressure, uterine artery doppler and maternal ophthalmic artery doppler in second trimester for subsequent development of pre-eclampsia.

Methods: A prospective cohort study of 440 women at 19-24 weeks' gestation. It included recording of maternal demographic characteristics and calculation of HDP Gestosis Score, measurement of MAP and ultrasound evaluation for fetal anatomy, Uterine artery doppler and maternal ophthalmic artery doppler.

Significance of Energy Conservation in Coupled-Trajectory Approaches to Nonadiabatic Dynamics.

Through approximating electron-nuclear correlation terms in the exact factorization approach, trajectory-based methods have been derived and successfully applied to the dynamics of a variety of light-induced molecular processes, capturing quantum (de)coherence effects rigorously. These terms account for the coupling among the trajectories, recovering the nonlocal nature of quantum nuclear dynamics that is completely overlooked in traditional independent-trajectory algorithms. Nevertheless, some of the approximations introduced in the derivation of some of these methods do not conserve the total energy.

Different flavors of exact-factorization-based mixed quantum-classical methods for multistate dynamics.

The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at a given time, and analyze: (1) the use of coupled auxiliary trajectories in evaluating the electron-nuclear correlation terms, (2) the approximation of using these terms within surface-hopping and Ehrenfest frameworks, and (3) the relevance of the exact conditions of zero population transfer away from nonadiabatic coupling regions and total energy conservation. Dynamics through the three-state conical intersection in the uracil radical cation as well as polaritonic models in one dimension are studied.

Lipoprotein(a) in clinical practice: A guide for the clinician.

Cardiovascular disease (CVD) remains the leading cause of death worldwide. Serum lipoprotein(a) (Lp(a)) has been shown to be an independent and causative risk factor for atherosclerotic CVD and calcific aortic valvular disease. Lp(a) continues to be studied, with emerging insights into the epidemiology of CVD with respect to Lp(a), pathogenic mechanisms of Lp(a) and strategies to mitigate disease.

Association of Depression and Cardiovascular Disease.

Background: Cardiovascular disease remains the leading worldwide cause of mortality. There has been increased awareness of the impact of psychological health on cardiovascular disease. In particular, major depression has been linked to increased all-cause mortality, development of cardiovascular disease, and worse outcomes in those with existing cardiovascular disease.

Energy-conserving coupled trajectory mixed quantum-classical dynamics.

The coupled-trajectory mixed quantum-classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and decoherence from first principles. However, due to the approximations made, CTMQC does not guarantee energy conservation. We propose a modified algorithm, CTMQC-E, which redefines the integrated force in the coupled-trajectory term so to restore energy conservation, and demonstrate its accuracy on scattering in Tully's extended coupling region model and photoisomerization in a retinal chromophore model.

Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory.

The adiabatic approximation in time-dependent density functional theory is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition probabilities and hyperpolarizabilties. We find the form of the exact quadratic response kernel and derive a practical and accurate approximation that cures the divergence. We demonstrate our results on excited state-to-state transition probabilities of a model system and of the LiH molecule.

Impact of the 2018 UNOS Heart Transplant Policy Changes on Patient Outcomes.

In 2018, the United Network for Organ Sharing implemented a 6-tier allocation policy to replace the prior 3-tier system. Given increasing listings of critically ill candidates for heart transplantation and lengthening waitlist times, the new policy aimed to better stratify candidates by waitlist mortality, shorten waiting times for high priority candidates, add objective criteria for common cardiac conditions, and further broaden sharing of donor hearts. There have been significant shifts in cardiac transplantation practices and patient outcomes following the implementation of the new policy, including changes in listing practices, waitlist time and mortality, transplant donor characteristics, post-transplantation outcomes, and mechanical circulatory support use.

Normal Ranges of Right Atrial Strain: A Systematic Review and Meta-Analysis.

Background: Standard measures for the clinical assessment of right atrial (RA) function are lacking.

Objectives: In this systematic review and meta-analysis, the authors sought to report a reference range for RA deformation parameters in healthy subjects and to identify factors that contribute to reported variations.

Methods: The authors conducted a comprehensive search of MEDLINE; MEDLINE In-Process & Other Non-Indexed Citations; Embase; Scopus; and the Cochrane Central Register of Controlled Trials from database inception through October 2021.

Association of pessimism with cardiovascular events and all-cause mortality.

Poor psychological health is associated with Takotsubo cardiomyopathy, cardiac syndrome X, coronary microcirculatory dysfunction, peripheral artery disease, or spontaneous coronary artery dissection. Data regarding pessimism, cardiovascular disease (CVD) events and mortality and all-cause mortality remained inconclusive. This systematic review and meta-analysis aim to provide an overview of the association between pessimism, CVD outcomes and mortality.