Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
Understanding chemical bonding in second-row diatomics has been central to elucidating the basics of bonding itself. Bond strength and the number of bonds are the two factors that decide the reactivity of molecules. While bond strengths have been theoretically computed accurately and experimentally determined, the number of bonds is a more contentious issue, especially for complicated multi-reference systems like C. We have developed an experimentally verifiable approach to determine bond numbers from excited spin state potential energy surfaces. On applying this to a series of second-row heterodiatomics, we obtain the surprising phenomenon of an inverted charge transfer ionic state after all the ground state bonds are broken higher spin states. These ionic states are ubiquitous in all heterodiatomics and unexpected in non-metallic systems.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/d3cp01781h | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Bond Dissociation Energies of RuC, RhC, OsC, IrC, and PtC Measured by Resonant Three-Photon Ionization Spectroscopy.
J Phys Chem A
September 2025
Department of Chemistry, University of Utah, Salt Lake City, Utah 84112-0850, United States.
Resonant three-photon ionization spectroscopy has been used to study the late 4d and 5d transition metal carbides RuC, RhC, OsC, IrC, and PtC. These species, like most diatomic transition metals with open nd subshells, exhibit an exceptionally high density of states near the ground separated atom limit. Spin-orbit and nonadiabatic interactions provide a means for the molecules to rapidly dissociate as soon as the bond dissociation energy (BDE) is exceeded.
View Article and Find Full Text PDFRethinking the Kohn-Sham inverse problem.
J Chem Phys
September 2025
Theoretical Physics IV, University of Bayreuth, 95447 Bayreuth, Germany.
Density functional theory (DFT) is a cornerstone of modern electronic structure theory. In the Kohn-Sham scheme, the many-electron Schrödinger equation is replaced by a set of effective single-particle equations. Thus, the full complexity of the quantum mechanical many-particle effects is mapped to the exchange-correlation potential vxc(r).
View Article and Find Full Text PDFA new paradigm: culturally competent leadership for indigenous health care.
Leadersh Health Serv (Bradf Engl)
September 2025
Department of Marketing and Management, Northeastern State University, Broken Arrow, Oklahoma, USA.
Purpose: This paper aims to introduce an adapted, culturally competent leadership conceptual framework for indigenous health care, aiming to improve health access and address gaps in Western-centric leadership models.
Design/methodology/approach: A systematic literature review and thematic analysis of 32 peer-reviewed articles were conducted, guided by transformational and cultural sensitivity frameworks to adapt a conceptual framework to support health access in indigenous communities.
Findings: The adapted indigenous leadership conceptual framework (AILCF) includes 11 interrelated leadership themes - visionary leadership, supportive and empathetic leadership, adaptive leadership, integrity and ethical leadership, communicative leadership, courageous leadership, cultural competence, community engagement and relationship-building, historical trauma and healing, structural change and leadership in crisis - synthesized through transformational and culturally sensitive leadership lenses to support equitable health access and culturally grounded leadership in indigenous health-care settings.
ClinicSum: Utilizing Language Models for Generating Clinical Summaries from Patient-Doctor Conversations.
Proc IEEE Int Conf Big Data
December 2024
Dept. of Computer Science and Engineering, Mississippi State University Potentia Analytics Inc.; Dave C. Swalm School of Chemical Engineering, Mississippi State University.
This paper presents ClinicSum, a novel framework designed to automatically generate clinical summaries from patient-doctor conversations. It utilizes a two-module architecture: a retrieval-based filtering module that extracts Subjective, Objective, Assessment, and Plan (SOAP) information from conversation transcripts, and an inference module powered by fine-tuned Pre-trained Language Models (PLMs), which leverage the extracted SOAP data to generate abstracted clinical summaries. To fine-tune the PLM, we created a training dataset of consisting 1,473 conversations-summaries pair by consolidating two publicly available datasets, FigShare and MTS-Dialog, with ground truth summaries validated by Subject Matter Experts (SMEs).
View Article and Find Full Text PDFInnovations in communication training for medical and nursing students: Virtual reality communication tool for application and evaluation with key stakeholders and students (VR-TALKS) - a study protocol.
PEC Innov
December 2025
Institute for General Practice and Palliative Care, Hannover Medical School, Germany.
Background: In healthcare education, virtual reality (VR), simulating real-world situations, is emerging as a tool to improve communication skills, particularly in sensitive scenarios involving patients and caregivers. While promising, VR-based education also poses challenges such as avatar realism, cognitive load, and the need for pedagogical grounding.
Objective: This protocol paper presents the VR-TALKS project, which aims to develop, apply, and evaluate VR scenarios designed to teach healthcare students communication skills in serious illness scenarios.