Numerically cheap single-core subsamplings have been used to build improved estimators for molecular properties in the variational Monte Carlo framework. The resulting estimators depend only on the valence electron positions and can be thought of as an exact effective core potential for the total energy. We are proposing a spin-dependent core definition which enables exploiting these single-core subsamplings (or sidewalks) not only to decrease the variance of the estimators but also to restrict the main variational Monte Carlo dynamics to the valence region. This results mainly in a simplification of the algorithm and additionally in a gain in efficiency as illustrated on alkane chains and silicon clusters. An evaluation of the efficiency on transition metal systems is done using cobalt clusters, a gain of up to two orders of magnitude is achieved compared to a standard all-electron calculation.
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http://dx.doi.org/10.1039/d2cp01357f | DOI Listing |
JMIR Res Protoc
January 2025
Division of Services and Interventions Research, National Institute of Mental Health, Bethesda, MD, United States.
Background: Although substantial progress has been made in establishing evidence-based psychosocial clinical interventions and implementation strategies for mental health, translating research into practice-particularly in more accessible, community settings-has been slow.
Objective: This protocol outlines the renewal of the National Institute of Mental Health-funded University of Washington Advanced Laboratories for Accelerating the Reach and Impact of Treatments for Youth and Adults with Mental Illness Center, which draws from human-centered design (HCD) and implementation science to improve clinical interventions and implementation strategies. The Center's second round of funding (2023-2028) focuses on using the Discover, Design and Build, and Test (DDBT) framework to address 3 priority clinical intervention and implementation strategy mechanisms (ie, usability, engagement, and appropriateness), which we identified as challenges to implementation and scalability during the first iteration of the center.
Proc Natl Acad Sci U S A
February 2025
Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom.
CaSiO[Formula: see text] perovskite (CaPv) is the last major mineral in the Earth's lower mantle whose elasticity remains largely unresolved. Here, we investigate the elasticity of CaPv using ab initio machine-learning force fields (MLFF). At room temperature, the elasticity of tetragonal CaPv determined by MLFF molecular dynamics (MD) agrees well with experimental measurements after considering temperature induced variations in the hydrostatic structure, proving the effectiveness of the method.
View Article and Find Full Text PDFCancer Nurs
January 2025
Authors' Affiliation: Centre for Community Health and Wellbeing, The University of Queensland, Springfield, Queensland, Australia.
Background: Cancer and its physiological and psychological effects are well defined, but how these factors impact health system navigation for people living with cancer (PLWC) is lacking.
Objective: To develop a theory explaining how PLWC navigate health systems to meet their health and well-being needs.
Methods: This study used multi-grounded theory to explain how PLWC navigate health systems to meet their needs.
ACS Nano
January 2025
Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province, Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial Technology, West China School of Pharmacy, Sichuan University, Chengdu 610041, China.
Contemporary osteoporosis treatment often neglects the intricate interactions among immune cells, signaling proteins, and cytokines within the osteoporotic microenvironment. Here, we developed core-shell nanocapsules composed of a cationized lactoferrin core and an alendronate polymer shell. By tuning the size of these nanocapsules and leveraging the alendronate shell, we enabled precise delivery of small interfering RNA targeting the Semaphorin 4D gene (siSema4D) to specific bone sites.
View Article and Find Full Text PDFChem Commun (Camb)
January 2025
Graphene Composite Research Center, College of Chemistry and Environmental Engineering, Shenzhen University, Shenzhen, 518060, P. R. China.
In this study, a distinctive multiple core-shell structure of Co nanoparticles inserted into N-doped carbon dodecahedron@Co hydroxide (Co/NCD@Co(OH)) was synthesized a spontaneous redox reaction between metallic Co and NO, ultimately materializing the fine dispersion and exposure of the active sites. The electronic interaction existing between the Co/NCD core and the Co(OH) shell brings a synergistic effect, conspicuously lessens the overpotential, and reinforces the yield-rate and faradaic efficiency of NH for electrochemical nitrate-ammonia conversion. This study underlines the spontaneous redox between the catalysts and substrate, rendering it as a synthetic strategy for designing genuine and well-dispersed active sites.
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