Software for the frontiers of quantum chemistry:An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design

Nurturing an effective and enjoyable inter-institutional research group: An autoethnography

Context/Aim: In an academic landscape, where research culture often encourages individualism, this study aims to uncover how individual researchers' connections and relationships can contribute to the creation of a robust, effective, and enjoyable research culture. This study describes the benefits and workings of a collaborative group of researchers at three tertiary institutions. Relevance: While various studies have explored factors that facilitate positive research environments, research specifically investigating the impact of interpersonal connections within multidisciplinary research teams is lacking. Methods: Using an autoethnographic approach, this study draws on reflections and discussions among members of the research group. Specifically, we held two formal recorded focus groups to discuss the group's development. Subsequently, two co-authors identified themes independently before comparing overall themes. All members were provided with a draft copy of the manuscript to contribute, provide feedback, and verify the authenticity of the findings. Results: Three key themes emerged: (1) Benefits of interdisciplinary research, highlighting the strengths and collaborative nature of the multidisciplinary group; (2) Kaupapa Māori approach, reflecting the positive influence of a relationship-driven, community-oriented research paradigm; and (3) Importance of the space to connect, underlining the value of management support and the balance between formal and informal connections. Significance and implications: The findings reveal the transformative power of interpersonal connections within research teams, contributing to the creation of a vibrant and collaborative research culture. The study not only offers insights into effective research culture formation but also highlights the significance of diverse perspectives and genuine connections for enhancing research outputs and creating a positive academic community

Evidence-Based Medicine Training in Internal Medicine Residency Programs: A National Survey

To characterize evidence-based medicine (EBM) curricula in internal medicine residency programs, a written survey was mailed to 417 program directors of U.S. internal medicine residency programs. For programs offering a freestanding (dedicated curricular time) EBM curriculum, the survey inquired about its objectives, format, curricular time, attendance, faculty development, resources, and evaluation. All directors responded to questions regarding integrating EBM teaching into established educational venues. Of 417 program directors, 269 (65%) responded. Of these 269 programs, 99 (37%) offered a freestanding EBM curriculum. Among these, the most common objectives were performing critical appraisal (78%), searching for evidence (53%), posing a focused question (44%), and applying the evidence in decision making (35%). Although 97% of the programs provided medline, only 33% provided Best Evidence or the Cochrane Library. Evaluation was performed in 37% of the freestanding curricula. Considering all respondents, most programs reported efforts to integrate EBM teaching into established venues, including attending rounds (84%), resident report (82%), continuity clinic (76%), bedside rounds (68%), and emergency department (35%). However, only 51% to 64% of the programs provided on-site electronic information and 31% to 45% provided site-specific faculty development. One third of the training programs reported offering freestanding EBM curricula, which commonly targeted important EBM skills, utilized the residents' experiences, and employed an interactive format. Less than one half of the curricula, however, included curriculum evaluation, and many failed to provide important medical information sources. Most programs reported efforts to integrate EBM teaching, but many of these attempts lacked important structural elements

Skin Biopsy Techniques for the Internist

OBJECTIVE: To review three commonly performed skin biopsy procedures: shave, punch, and excision. DATA SOURCES: English-language articles identified through a MEDLINE search (1966 –1997) using the MeSH headings skin and biopsy, major dermatology and primary care textbooks, and cross-references. STUDY SELECTION: Articles that reviewed the indications, contraindications, choice of procedure, surgical technique, specimen handling, and wound care. DATA EXTRACTION: Information was manually extracted from all selected articles and texts; emphasis was placed on information relevant to internal medicine physicians who want to learn skin biopsy techniques. DATA SYNTHESIS: Shave biopsies require the least experience and time but are limited to superficial, nonpigmented lesions. Punch biopsies are simple to perform, have few complications, and if small, can heal without suturing. Closing the wound with unbraided nylon on a C-17 needle will enhance the cosmetic result but requires more expertise and time. Elliptical excisions are ideal for removing large or deep lesions, provide abundant material for many studies, and can be curative for a number of conditions, but require the greatest amount of time, expertise, and office resources. Elliptical excisions can be closed with unbraided nylon using a CE-3 or FS-3 needle in thick skin or a P-3 needle on the face. All specimens should be submitted in a labeled container with a brief clinical description and working diagnosis. CONCLUSIONS: Skin biopsies are an essential technique in the management of skin diseases and can enhance the dermatologic care rendered by internists