An equation-of-motion block-correlated coupled cluster method based on the generalized valence bond wave function (EOM-GVB-BCCC) is proposed to describe low-lying excited states for strongly correlated systems. The EOM-GVB-BCCC2b method with up to two-pair correlation has been implemented and tested for a few strongly correlated systems. For a water hexamer with stretched O-H bonds, which is beyond the capability of the CASSCF method, EOM-GVB-BCCC2b provides very close results as the density matrix renormalization group (DMRG). For four conjugated diradical species with triplet ground states, we found that their vertical S-T gaps from EOM-GVB-BCCC2b are also quite consistent with the DMRG results. This new method is expected to be a promising theoretical tool for describing the low-lying excited states of strongly correlated systems with large active spaces.
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http://dx.doi.org/10.1021/acs.jpclett.3c01474 | DOI Listing |
Pest Manag Sci
December 2024
College of Plant Protection, Henan Agricultural University, Zhengzhou, China.
Background: Peanut stem rot, caused by Sclerotium rolfsii, has become increasingly prevalent in China, leading to significant yield losses in peanut production. To effectively manage peanut stem rot, we assessed the potential application of difenoconazole against peanut stem rot.
Results: Difenoconazole has a good inhibitory effect on the mycelial growth of S.
Sports Med
December 2024
Research Centre in Physical Activity, Health and Leisure, and Laboratory for Integrative and Translational Research in Population Health, University of Porto, Porto, Portugal.
Motor competence is related to a large number of correlates of different natures, forming together a system with flexible parts that are synergically and cooperatively connected to produce a wide range of motor outcomes that cannot be explained from a predetermined linear view or a unique mechanism. The diversity of interacting correlates, the various connections between them, and the fast changes between assessments at different time points are clear barriers to the study of motor competence. In this manuscript, we present a multilayer framework that accounts for the theoretical background and the potential mathematical procedures necessary to represent the non-linear, complex, and dynamic relationships between several underlying correlates that emerge as a motor competence network.
View Article and Find Full Text PDFInvest New Drugs
December 2024
Department of Orthopaedics, The First Affiliated Hospital of Xi'an Jiaotong University, Xi'an, People's Republic of China.
Melanoma, one of the most prevalent cancers worldwide, frequently metastasizes to the lung and bones. Tumor-associated macrophages play essential roles in melanoma metastasis but the underlying mechanism remains obscure. We previously demonstrated that specific knockout of Ddr2, a receptor tyrosine kinase, exacerbates systemic inflammation via modulating macrophage repolarization.
View Article and Find Full Text PDFMed Biol Eng Comput
December 2024
Department of Biomedical Engineering, Price Faculty of Engineering, University of Manitoba, 75 Chancellors Cir, Winnipeg, MB, R3T 5V6, Canada.
Spatial impairment characterizes Alzheimer's disease (AD) from its earliest stages. We present the design and preliminary evaluation of "Barn Ruins," a serious virtual reality (VR) wayfinding game for early-stage AD. Barn Ruins is tailored to the cognitive abilities of this population, featuring simple controls and error-based scoring system.
View Article and Find Full Text PDFPhysiol Rep
December 2024
Department of Cardiovascular Medicine, Kanazawa University Graduate School of Medical Sciences, Kanazawa, Japan.
Fatty acid binding protein 4 (FABP4) is highly expressed in adipocytes. Lipolysis, caused by an elevated adrenergic input, has been suggested to contribute to elevated serum FABP4 levels in patients with cardiovascular diseases. However, the relationship between the serum FABP4 and efferent sympathetic nerve activity remains poorly understood.
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