Search Results - "Zhao, Ruoqi"
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Minimal Active Space for Diradicals Using Multistate Density Functional Theory
Published in Molecules (Basel, Switzerland) (27-05-2022)“…This work explores the electronic structure as well as the reactivity of singlet diradicals, making use of multistate density functional theory (MSDFT). In…”
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Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states
Published in npj computational materials (16-09-2021)“…Multistate density functional theory (MSDFT) employing a minimum active space (MAS) is presented to determine charge transfer (CT) and local excited states of…”
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Study on the related factors of TCM constitution and hemodynamics in patients with coronary heart disease
Published in Frontiers in cardiovascular medicine (11-03-2024)“…The concepts of "individualization" and "preventive treatment" should be incorporated into the precise diagnosis and treatment of coronary heart disease (CHD)…”
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The Pea Oligosaccharides Could Stimulate the In Vitro Proliferation of Beneficial Bacteria and Enhance Anti-Inflammatory Effects via the NF-κB Pathway
Published in Foods (01-02-2024)“…The oligosaccharides extracted from the seeds of peas, specifically consisting of raffinose, stachyose, and verbascose, fall under the category of raffinose…”
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A mutli-scale spatial-temporal convolutional neural network with contrastive learning for motor imagery EEG classification
Published in Medicine in novel technology and devices (01-03-2023)“…Motor imagery (MI) based Brain-computer interfaces (BCIs) have a wide range of applications in the stroke rehabilitation field. However, due to the low…”
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Material, design, and fabrication of custom prosthetic liners for lower-extremity amputees: A review
Published in Medicine in novel technology and devices (01-03-2023)“…As a physical interface, a prosthetic liner is commonly used as a transition material between the residual limb and the stiff socket. Typically made from a…”
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Effects of Hand Positions During Video Head-Impulse Test (vHIT) in Patients With Unilateral Vestibular Neuritis
Published in Frontiers in neurology (13-08-2018)“…The aim of this study is to identify the effects of hand positions (head and jaw) on the video head-impulse test (vHIT). Eighty-six healthy volunteers and…”
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Excimer Energies
Published in The journal of physical chemistry letters (30-03-2023)“…A multistate energy decomposition analysis (MS-EDA) method is introduced for excimers using density functional theory. Although EDA has been widely applied to…”
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Method and Implementation of Projected Hybrid Orbitals for Treating Multiple Covalent Bonds in Combined QM/MM Calculations
Published in Journal of chemical theory and computation (26-11-2024)“…The projected hybrid orbital (PHO) method for treatment of multiple boundary atoms introduces a novel solution for handling the covalent connection between…”
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10
Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory
Published in Journal of chemical theory and computation (08-11-2022)“…In this Perspective, we introduce a minimal active space (MAS) for the lowest N eigenstates of a molecular system in the framework of multistate density…”
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The effect of microglia activation on cerebral injury induced by conditional Tpk knockout in brain neurons of adult mice and the mechanism exploration
Published in Alzheimer's & dementia (01-12-2023)“…Background We previously designed and constructed the neuronal Tpk conditional knockout mouse model, which can simulate various pathophysiological changes of…”
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Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules
Published in The journal of physical chemistry letters (12-08-2021)“…Delta self-consistent-field methods are widely used in studies of electronically excited states. However, the nonaufbau determinants are generally…”
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Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12-10-2023)“…The performance of multistate density functional theory (MSDFT) with nonorthogonal state interaction (NOSI) is assessed for 100 vertical excitation energies…”
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Terrain-Aware Stride-Level Human Hip Joint Angle Forecasting via Vision and Kinematics Fusion
Published in IEEE robotics and automation letters (01-09-2024)“…Forecasting human joint angle has attracted considerable attention in the field of exoskeletons and prostheses, as one promising solution for human intention…”
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15
Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States
Published in Journal of chemical theory and computation (28-03-2023)“…A flexible self-consistent field method, called target state optimization (TSO), is presented for exploring electronic excited configurations and localized…”
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Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants
Published in Journal of chemical theory and computation (12-01-2021)“…The block-localized wave function method is useful to provide insights on chemical bonding and intermolecular interactions through energy decomposition…”
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Measurement and decomposition of multidimensional poverty among migrant children: Evidence from China
Published in Cities (01-07-2024)“…Our aim was to measure the multidimensional poverty of migrant children with the Alkire and Foster (A-F) method by using the 2020 China Family Panel Studies…”
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Study on the mechanism of Shujin Tongluo granules in treating cervical spondylosis based on network pharmacology and molecular docking
Published in Medicine (Baltimore) (21-07-2023)“…To investigate the potential active ingredients and possible mechanisms of Shujin Tongluo granules (SJTLG) in the treatment of cervical spondylosis (CS) by…”
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LGNet: Learning local–global EEG representations for cognitive workload classification in simulated flights
Published in Biomedical signal processing and control (01-06-2024)“…•EEG emerges as a promising tool for cognitive workload monitoring.•CNNs are effective in extracting local EEG representations but tend to have limitations in…”
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Nobiletin-Ameliorated Lipopolysaccharide-Induced Inflammation in Acute Lung Injury by Suppression of NF-κB Pathway In Vivo and Vitro
Published in Inflammation (01-06-2018)“…Nobiletin (NOB), a citrus polymethoxy flavonoid, has been reported to exhibit anti-inflammatory, anti-cancer, and anti-insulin resistance activities. Although…”
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