Analytical ab initio hessian from a deep learning potential for transition state optimization.

Identifying transition states-saddle points on the potential energy surface connecting reactant and product minima-is central to predicting kinetic barriers and understanding chemical reaction mechanisms. In this work, we train a fully differentiable equivariant neural network potential, NewtonNet, on thousands of organic reactions and derive the analytical Hessians. By reducing the computational cost by several orders of magnitude relative to the density functional theory (DFT) ab initio source, we can afford to use the learned Hessians at every step for the saddle point optimizations.

Does format matter? A naturalistic study of digital and provider-led cognitive behavioral therapy for insomnia implemented in a healthcare system.

Objectives: Cognitive Behavioral Therapy for Insomnia (CBTi) is a first-line treatment for a prevalent and impairing disorder. Digital CBTi programs increase access to internet-based self-directed care. However, the clinical effect of offering different forms of CBTi in a healthcare setting is not clearly understood.

Rationale, design, and protocol for a hybrid type 1 effectiveness-implementation trial of a proactive smoking cessation electronic visit for scalable delivery via primary care: the E-STOP trial.

Background: Cigarette smoking remains the leading cause of preventable disease and death in the United States. Primary care offers an ideal setting to reach adults who smoke cigarettes and improve uptake of evidence-based cessation treatment. Although U.

Pynta─An Automated Workflow for Calculation of Surface and Gas-Surface Kinetics.

Many important industrial processes rely on heterogeneous catalytic systems. However, given all possible catalysts and conditions of interest, it is impractical to optimize most systems experimentally. Automatically generated microkinetic models can be used to efficiently consider many catalysts and conditions.

Sella, an Open-Source Automation-Friendly Molecular Saddle Point Optimizer.

We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate system. This algorithm automates the procedure of defining the internal coordinate system, including the handling of linear bending angles, for example, through the addition of dummy atoms. Additionally, the algorithm supports constrained optimization using the null-space sequential quadratic programming formalism.

The Implementation and Effectiveness of Digital Cognitive Behavioral Therapy for Insomnia in Primary Care: A Pilot Study.

Background: Digital interventions delivering Cognitive Behavioral Therapy for insomnia (Digital CBTi) may increase utilization of effective care for a common and serious condition. A low-intensity implementation strategy may facilitate digital CBTi use in healthcare settings. This pilot study assessed the feasibility of implementing a digital CBTi in Veterans Health Administration (VA) primary care through iterative modifications to a low-intensity implementation strategy, while evaluating clinical outcomes of a specific digital CBTi program.

Geometry optimization speedup through a geodesic approach to internal coordinates.

We present a new geodesic-based method for geometry optimization in a basis set of redundant internal coordinates. Our method updates the molecular geometry by following the geodesic generated by a displacement vector on the internal coordinate manifold, which dramatically reduces the number of steps required to converge to a minimum. Our method can be implemented in any existing optimization code, requiring only implementation of derivatives of the Wilson B-matrix and the ability to numerically solve an ordinary differential equation.

Accelerated Saddle Point Refinement through Full Exploitation of Partial Hessian Diagonalization.

Identification and refinement of first order saddle point (FOSP) structures on the potential energy surface (PES) of chemical systems is a computational bottleneck in the characterization of reaction pathways. Leading FOSP refinement strategies for modestly sized molecular systems require calculation of the full Hessian matrix, which is not feasible for larger systems such as those encountered in heterogeneous catalysis. For these systems, the standard approach to FOSP refinement involves iterative diagonalization of the Hessian, but this comes at the cost of longer refinement trajectories due to the lack of accurate curvature information.

Micki: A python-based object-oriented microkinetic modeling code.

We have developed a flexible, general-purpose microkinetic modeling code, Micki, to analyze complex, heterogeneously catalyzed chemical reactions based upon first-principles calculations. This Python-based code is modular and object oriented, framing the development of microkinetic models in familiar chemical terms. We also present novel approaches, incorporated into Micki, to describe diffusion limited reactions, multidentate bindings, thermodynamically consistent lateral interactions, and Brønsted-Evans-Polanyi estimates of changes in barrier heights.

Measuring the Implementation of Behavioral Intervention Technologies: Recharacterization of Established Outcomes.

Behavioral intervention technologies (BITs) are websites, software, mobile apps, and sensors designed to help users address or change behaviors, cognitions, and emotional states. BITs have the potential to transform health care delivery, and early research has produced promising findings of efficacy. BITs also favor new models of health care delivery and provide novel data sources for measurement.

Beliefs and Attitudes About the Dissemination and Implementation of Internet-Based Self-Care Programs in a Large Integrated Healthcare System.

Behavioral intervention technologies (BITs) are online programs or mobile applications that deliver behavioral health interventions for self-care. The dissemination and implementation of such programs in U.S.

Implementing Internet-Based Self-Care Programs in Primary Care: Qualitative Analysis of Determinants of Practice for Patients and Providers.

Background: Access to evidence-based interventions for common mental health conditions is limited due to geographic distance, scheduling, stigma, and provider availability. Internet-based self-care programs may mitigate these barriers. However, little is known about internet-based self-care program implementation in US health care systems.

The atomic simulation environment-a Python library for working with atoms.

The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks.

Computer-based self-help therapy: A qualitative analysis of attrition.

The impact of computer-based cognitive-behavioral self-help therapy programs is limited by high attrition. This study explored reactions to computer-based cognitive-behavioral self-help therapy use among individuals not completing a full treatment course. Individuals receiving outpatient substance use disorder treatment at a Veterans Health Administration clinic who enrolled in a study implementing a computer-based cognitive-behavioral self-help therapy for insomnia, but subsequently dropped out prior to completion, were interviewed.

Implementing Computer-Based Psychotherapy Among Veterans in Outpatient Treatment for Substance Use Disorders.

Objective: Computer-based psychotherapy interventions (CBPIs) are increasingly offered as first-level access to evidence-based mental health treatment. However, their implementation has not been evaluated in public-sector outpatient settings.

Methods: An evidence-based CBPI for insomnia was implemented with provider and patient education sessions, on-site Internet access, and clinician telephone support.

Psychopharmacologic Services for Homeless Veterans: Comparing Psychotropic Prescription Fills Among Homeless and Non-Homeless Veterans with Serious Mental Illness.

Using national Veterans Health Administration (VHA) administrative data, this study evaluated differences in psychotropic medication use between homeless and non-homeless adults with serious mental illness (SMI) who used VHA services in 2010. The adjusted mean number of psychotropic prescription fills associated with homeless individuals were identified using regression models adjusted for socio-demographics, diagnoses, and use of health services. Of the 876,989 individuals with SMI using VHA services, 7.

Technology Use and Interest in Computerized Psychotherapy: A Survey of Veterans in Treatment for Substance Use Disorders.

Introduction: This study examined interest in computerized psychotherapies (CPTs) and its relation to use of information technology among individuals receiving Veterans Health Administration (VHA) outpatient treatment.

Materials And Methods: Veterans receiving treatment in a VHA substance use disorder outpatient clinic completed a self-report questionnaire. The survey addressed recent experience using information technology and potential interest in using CPTs for symptoms/functional problems associated with substance use and mental health disorders.

Vietnam veteran perceptions of delayed onset and awareness of posttraumatic stress disorder.

Although 40 years have passed since the Vietnam War, demand for treatment of posttraumatic stress disorder (PTSD) among veterans from this conflict has increased steadily. This study investigates the extent to which two factors, delayed onset or awareness of PTSD symptoms, may influence this demand. Using data from two studies of Vietnam Veterans in outpatient (n = 353) and inpatient (n = 721) PTSD treatment, this analysis examines retrospective perceptions of the time of symptom onset and awareness of the connection between symptoms and war-zone stress.

Prevalence, pharmacotherapy and clinical correlates of diagnosed insomnia among Veterans Health Administration service users nationally.

Objective: There is little information on diagnostic rates or treatment correlates of insomnia in real-world practice. Study objectives were to identify the 1-year prevalence, psychotropic pharmacotherapy and clinical correlates of diagnosed insomnia, nationally in the Veterans Health Administration (VHA).

Method: The study used national administrative data on all individuals receiving VHA care in 2010.

Sources of the increasing number of Vietnam era veterans with a diagnosis of PTSD using VHA services.

Objective: Correlates of the sharp increase in Vietnam era veterans diagnosed as having posttraumatic stress disorder (PTSD) in the Veterans Health Administration (VHA) were examined.

Methods: Analyses compared receipt of a PTSD diagnosis and service-connected disability compensation in 2004-2006 and 2007-2009.

Results: Among Vietnam era veterans, the percentage with a PTSD diagnosis in 2007-2009 was 22.