In recent years, diaphragm ultrasound (DUS) has been used to identify diaphragm dysfunction in the intensive care unit (ICU). However, there are few studies on DUS parameters to evaluate function, normal ranges, and influencing factors in population. The aim of this study is to provide a methodological reference for clinical evaluation of diaphragm function by measuring different DUS parameters in a healthy population.
In this work, we theoretically probe into the photo-induced hydrogen bonding effects between S0 state and S1 state as well as the excited state intramolecular proton transfer (ESIPT) behavior for a novel 2-[1,3]dithian-2-yl-6-(7 aH-indol-2-yl)-phenol (DIP) probe system. We first study the ground-state hydrogen bonding O–H⋯N behavior for DIP. Then we analyze the primary geometrical parameters ( i.e. , bond length, bond angle, and infrared (IR) stretching vibrational mode) involved in hydrogen bond, and confirm that the O–H⋯N of DIP should be strengthened in the first excited state. It is the significant prerequisite for ESIPT reaction. Combining the frontier molecular orbitals (MOs) with vertical excitation analyses, the intramolecular charge transfer (ICT) phenomenon can be found for the DIP system, which reveals that the charge redistribution facilitates ESIPT behavior. By constructing potential energy curves for DIP along the ESIPT reactional orientation, we obtain quite a small energy barrier (3.33 kcal/mol) and affirmed that the DIP molecule undergoes ultrafast ESIPT process once it is excited to the S1 state and quickly transfers its proton, forming DIP-keto tautomer. That is why no fluorescence of DIP can be observed in experiment, which further reveals the ultrafast ESIPT mechanism proposed in this work.
Abstract In this present work, we clarify the excited‐state intramolecular proton transfer (ESIPT) mechanism for 2,3‐bis[(4‐diethylamino‐2‐hydroxybenzylidene)amino]but‐2‐enedinitrile (BDABE) system. We present the fact that excited‐state single proton transfer can occur along with one hydrogen bond, even though BDABE form consists of two intramolecular hydrogen bonds. Based on the density functional theory and time‐dependent density functional theory methods, we theoretically investigate and elaborate the excited‐state intramolecular dual hydrogen‐bonding interactions. By simulating the electrostatic potential surface, we verify the formation of dual intramolecular hydrogen bonds for BDABE molecule in the S 0 state. Furthermore, comparing the primary bond lengths and bond angles as well as the infrared vibrational spectra, we find that the double hydrogen bonds should be strengthened in the S 1 state. When it comes to photoexcitation process, we discover the charge redistribution around hydrogen bonding moieties. The increased electronic density around proton acceptor plays the important roles in strengthening hydrogen bonds and in facilitating ESIPT reaction. In view of the possible ESIPT reaction paths (i.e., stepwise and synchronization double proton transfer) for BDABE molecule, we explored the S 0 ‐state and S 1 ‐state potential energy curves. This work explains experimental results and further clarifies the excited‐state behaviors for BDABE system.
The paper investigates institutional change and urban development in Shanghai from 1978 to the present. It analyzes a series of institutions evolved in the course of China's gradualist economic reforms from a central planning system towards a market mechanism. It identifies milestone institutional changes, and elucidates the interplay between these institutional changes and the path of urban development in Shanghai, China.
Abstract Using the density functional theory (DFT) and time‐dependent density functional theory (TDDFT) methods, we theoretically explore a novel fluorescent sensor molecule (abbreviated as “2”) ( Sensors Actuat B‐Chem . 2018, 263 , 585). Because of its symmetry, three stable structures can be located, ie, 2‐enol, 2‐SPT, and 2‐DPT forms in both S 0 and S 1 states. Via comparing the bond lengths and bond angles involved in the hydrogen bonding moieties, we find the dual intramolecular hydrogen bonds should be strengthened in the S 1 state. And based on infrared (IR) vibrational simulations, we further confirm the strengthening dual hydrogen bonds. Upon the photo‐excitation process, the charge redistribution via frontier molecular orbitals (MOs) reveals the tendency of excited state intramolecular proton transfer (ESIPT) reaction. In addition, the constructed S 0 ‐state and S 1 ‐state potential energy curves demonstrate that the excited state single proton transfer (ESSPT) should be the most supported one from 2‐enol to 2‐SPT form. In view of the S 1 ‐state stable 2‐SPT and 2‐DPT structures as well as the fluorescence peaks of them, we can further confirm the ESSPT mechanism for 2 chemosensor. This work not only clarifies the excited state behaviors of 2 system but also successfully explain the previous experimental phenomenon.
As city landmarks, administrative buildings are often considered to be influential architectural representations of Chinese aid projects to AfricaAfrica. In this chapter, the authors analyze the aid mode for and local feedback on administrative buildings in AfricaAfrica developed with Chinese aid. Using Malawi’s Parliament BuildingMalawi Parliament Building as a case study, the chapter investigates the multi-participatory construction process and identifies the implications of the “turnkey” mode. Through questionnaires and in-depth interviews, the research reveals the satisfaction of the local people and their perceptions of the Parliament Building’s social impact. From the perspective of the local community, the Chinese aid project benefits the country’s establishment of a good national image, provides some financial benefits and introduces opportunities for city development. Nonetheless, the local community expects to be more involved in the aid process.
Given the tremendous potential of fluorescence sensors in recent years, in this present work, we theoretically explore a novel fluorescence chemosensor [2‐(2‐Hydroxy‐phenyl)‐1H‐benzoimidazol‐5‐yl]‐phenyl‐methanone (HBPM) about its excited state behaviors and probe‐response mechanism. Using density functional theory (DFT) and time‐dependent density functional theory (TDDFT) methods, we explore the S 0 ‐state and S 1 ‐state hydrogen bond dynamical behaviors and confirm that the strengthening intramolecular hydrogen bond in the S 1 state may promote the excited state intramolecular proton transfer (ESIPT) reaction. In view of the photoexcitation process, we find that the charge redistribution around the hydroxyl moiety plays important roles in providing driving force for ESIPT. And the constructed potential energy curves further verify that the ESIPT process of HBPM should be ultrafast. That is the reason why the normal HBPM fluorescence cannot be detected in previous experiment. Furthermore, with the addition of fluoride anions, the exothermal deprotonation process occurs spontaneously along with the intermolecular hydrogen bond O–H⋯F. It reveals the uniqueness of detecting fluoride anions using HBPM molecules. As a whole, the fluoride anions inhibit the initial ESIPT process of HBPM, which results in different fluorescence behaviors. This work presents the clear ESIPT process and fluoride anion‐sensing mechanism of a novel HBPM chemosensor.
Large Multimodal Models (LMMs) have ushered in a new era in artificial intelligence, merging capabilities in both language and vision to form highly capable Visual Foundation Agents. These agents are postulated to excel across a myriad of tasks, potentially approaching general artificial intelligence. However, existing benchmarks fail to sufficiently challenge or showcase the full potential of LMMs in complex, real-world environments. To address this gap, we introduce VisualAgentBench (VAB), a comprehensive and pioneering benchmark specifically designed to train and evaluate LMMs as visual foundation agents across diverse scenarios, including Embodied, Graphical User Interface, and Visual Design, with tasks formulated to probe the depth of LMMs' understanding and interaction capabilities. Through rigorous testing across nine proprietary LMM APIs and eight open models, we demonstrate the considerable yet still developing agent capabilities of these models. Additionally, VAB constructs a trajectory training set constructed through hybrid methods including Program-based Solvers, LMM Agent Bootstrapping, and Human Demonstrations, promoting substantial performance improvements in LMMs through behavior cloning. Our work not only aims to benchmark existing models but also provides a solid foundation for future development into visual foundation agents. Code, train \& test data, and part of fine-tuned open LMMs are available at \url{https://github.com/THUDM/VisualAgentBench}.
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