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Relativistic Quantum Simulation of Hydrogen Sulfide for Hydrogen Energy via Hybrid Quantum-Classical Algorithms

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arXiv 2025年

作者： Hwang, Chi-Chuan Su, Cheng-Fang Yang, Jung-Fan Department of Engineering Science National Cheng Kung University Tainan City701 Taiwan Department of Applied Mathematics National Yang Ming Chiao Tung University Hsinchu City30010 Taiwan Undergraduate Degree Program of Systems Engineering and Technology National Yang Ming Chiao Tung University Hsinchu City30010 Taiwan Chung Cheng Institute of Technology National Defense University Taoyuan City33551 Taiwan

We present a hybrid quantum-classical computational framework for simulating relativistic quantum chemical systems using the variational quantum eigensolver (VQE). Our approach integrates relativistic electron integrals derived from the Dirac–Coulomb Hamiltonian with quantum circuit models constructed via Jordan–Wigner transformation. By employing both heuristic and chemistry-inspired ansätze, we compute ground-state energies and potential energy surfaces (PES) for benchmark molecules including H2, H2O, and H2S. Active-space reduction and Hartree–Fock embedding techniques are used to minimize the number of qubits and Pauli terms, enabling efficient simulation on near-term quantum devices. Our results demonstrate that VQE can reproduce classical full-configuration-interaction energies with millihartree-level accuracy, even under relativistic Hamiltonians. We observe consistent relativistic energy shifts and orbital contraction effects, particularly for the sulfur-containing H2S molecule. The constructed PES allow for equilibrium geometry prediction and activation energy analysis. This work highlights the feasibility and scalability of applying quantum algorithms to relativistic electronic structure problems, paving the way for future simulations of heavier-element systems in quantum chemistry. Copyright © 2025, The Authors. All rights reserved.

关键词： Molecular orbitals

Harnessing the bishomolithocholic acid scaffold for selective sialyltransferase inhibition: A targeted approach to suppress breast cancer metastasis

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European Journal of Medicinal Chemistry 2025年 292卷 117674页

作者： Perez, Ser John Lynon P. Hsu, Zih-Fan Chang, Tzu-Ting Chen, Chia-Ling Li, Wen-Shan Institute of Chemistry Academia Sinica Taipei 115 Taiwan Department of Applied Chemistry National Yang Ming Chiao Tung University Hsinchu 300 Taiwan Sustainable Chemical Science and Technology Taiwan International Graduate Program Academia Sinica Taipei 115 Taiwan Biomedical Translation Research Center Academia Sinica Taipei 115 Taiwan Department of Chemistry National Taiwan Normal University Taipei 116 Taiwan Department of Medicinal and Applied Chemistry College of Life Science Kaohsiung Medical University Kaohsiung 807 Taiwan Ph.D. Program in Drug Discovery and Development Industry College of Pharmacy Taipei Medical University Taipei 110 Taiwan Doctoral Degree Program in Marine Biotechnology National Sun Yat-Sen University Kaohsiung 804 Taiwan

ST6GAL1 plays a crucial role in the progression of triple-negative breast cancer (TNBC), highlighting its potential as a therapeutic target for this aggressive cancer subtype. Due to the high metastatic potential of TNBC and the limitations of current therapies, selective and potent ST6GAL1 inhibitors are urgently needed. In this study, a scaffold-hopping approach from lithocholic acid to bishomolithocholic acid successfully led to the discovery of novel ST6GAL1 inhibitors, SPP-037 and HZF01, with enhanced biological activity and selectivity. Both compounds significantly inhibited MDA-MB-231 cell migration, HUVEC tube formation, tumor growth, and metastasis in vitro and in vivo. Molecular docking studies revealed key interactions between the ST inhibitors and ST6GAL1, supporting their enhanced selectivity and binding affinity. Additionally, SPP-037 and HZF01 were found to block integrin α2,6-sialylation, disrupting integrin activation and downstream signaling pathways involving the phosphorylation of focal adhesion kinase (FAK) and paxillin, which are critical for cell migration. These results underscore the potential of targeting ST6GAL1 to suppress tumor progression and metastasis, offering a promising avenue for treating aggressive breast cancer. © 2025 Elsevier Masson SAS

关键词： Bishomolithocholic acid Breast cancer metastasis Integrin-FAK-Paxillin axis N-glycan sialylation Sialyltransferase inhibitor ST6GAL1

The frequency analysis of Double-End Tuning Fork quartz resonators

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The frequency analysis of Double-End Tuning Fork quartz reso...

19th International Congress on Sound and Vibration 2012, ICSV 2012

作者： Huang, Bo-Shiun Chien, Wen-Tien Chang Chang, Chia-Ou Chou, Chan-Shin Shieh, Fa-Hwa Institute of Applied Mechanics National Taiwan University 106 Taipei Taiwan Degree Program of Information Technology Fooyin University 831 Ta-Liao Kaohsiung Taiwan Chung-Shan Institute of Science and Technology 325 Longtan Taoyuan County Taiwan

ISBN: (纸本)9781622764655

The objective of our research was to use the new model to analyze the frequency of Double-Ended Tuning Fork (DETF) quartz resonators by Hamilton's principle with piezoelectric constitutive law. The DETF can be viewed to be composed of two parallel slender beams and two proof mass at the ends of these tuning fork beams. The purpose of the proof mass is used to modulate the frequencies and mode shape of tuning fork beams. There are two types of in-plane vibration modes, that is, in-phase and anti-phase modes. The stress and moment at the clamped ends for the antiphase mode is less than those of in-phase one. So we focus on the bending anti-phase mode and investigate the layout of the electrodes so as to excite this desired mode. We use Hamihon's principle for piezoelectric elastic body to derive the equations of motion. We take it into account that quartz are anisotropic in stiffness, dielectric constants, and piezoelectric coefficients. The slender tuning fork beam can be modeled as Euler beams. There are no existing models that can be used to describe the deformation of the proof mass. We propose the new beam model that can approximately model the rotation, of the cross-section of the proof mass, caused by the tuning fork beams. We also find the proper form of electric potential for the quartz. Based on the general form of exact solutions of vibration for the proof mass and tuning fork beams and the interface and boundary conditions the characteristic equation for frequencies can be derived. The analytical solution agrees well with experimental ones.

关键词： Quartz

Improve learning retention, self-efficacy, learning attitude and problem-solving skills through e-books based on sequential multi-level prompting strategies

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Education and Information Technologies 2024年第3期29卷 3663-3680页

作者： Lee, Yen-Fen Chen, Pei-Ying Cheng, Shu-Chen Graduate Institute of Applied Science and Technology National Taiwan University of Science and Technology Taipei Taiwan Department of Business Administration Chihlee University of Technology New Taipei Taiwan Graduate Institute of Digital Learning and Education National Taiwan University of Science and Technology Taipei Taiwan Center for General Education Chung Yuan Christian University Taoyuan Taiwan Bachelor Degree Program of Digital Marketing National Taipei University New Taipei Taiwan

Health education aims to change unhealthy behaviors and promote population health. However, limited teaching time and standardized materials pose challenges, prompting elementary school teachers to explore technology-enhanced teaching strategies. To cultivate proper health attitudes and behaviors among elementary school students, many researchers have widely used e-books to teach health education-related courses. Many studies have proven interactive e-books to be effective in aiding both teaching and learning. However, despite the continuous innovation of e-books in educational applications, the long-term effects of e-books have yet to be investigated, since learning memory only responds to short-term memory effects. Therefore, this study attempts to develop a sequential multi-level prompting strategy for e-book learning in a mobile learning environment for tablet computers. Students from two primary school classes were recruited for the empirical study. The experimental group used a sequential multi-level, prompting-based e-book to learn, while the control group used a conventional e-book learning approach. According to the study’s results, the proposed learning strategies were found to improve the learning achievement of primary school students for cardiovascular disease, guide students in building knowledge, develop thinking and problem-solving skills, and help students transform their learning from short-term to long-term memory through post-testing of problem-solving delays. It is certain that sequential multi-level prompting strategies can help younger learners better understand and remember learning content and apply the knowledge they have gained to develop correct health attitudes. © 2023, The Author(s), under exclusive licence to Springer science+Business Media, LLC, part of Springer Nature.

关键词： e-book Learning attitude Learning retention Problem-solving skills Self-efficacy Sequential multi-level promoting strategy

HARADA’S CONJECTURE II FOR THE FINITE GENERAL LINEAR GROUPS AND UNITARY GROUPS

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arXiv 2023年

作者： Masahiro, Sugimoto Doctoral Program in Mathematics Degree Programs in Pure and Applied Sciences Graduate School of Science and Technology University of Tsukuba Japan

K. Harada conjectured for any finite group G, the product of sizes of all conjugacy classes is divisible by the product of degrees of all irreducible characters. We study this conjecture when G is the general linear group over a finite field. We show the conjecture holds if the order of the field is sufficiently *** Codes 20C15 Copyright © 2023, The Authors. All rights reserved.

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Reliable Data Transmission through Private CBRS Networks

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arXiv 2023年

作者： Kuo, Hsun-Yu Liu, Szu-Yu Huang, Chin-Ya Chen, Yu-Chi Xie, Meng-Hua The Bachelor Degree Program of Applied Science and Technology National Taiwan University of Science and Technology Taiwan The Dept. of Electronic and Computer Engineering National Taiwan University of Science and Technology Taiwan

We consider the use of a domain proxy assisted private citizen broadband radio service (CBRS) network and propose a Maximum Transmission Continuity (MTC) scheme to transmit Internet of Things (IoT) data reliably. MTC dynamically allocates available CBRS channels to sustain the continuity of data transmission without violating the channel access requirements. MTC allocates the granted CBRS channels according to the priority of each user, the instant channel access status, interference among users, and the fairness. The simulation results demonstrate the improvement in managing reliable IoT data transmission in the private CBRS network. Copyright © 2023, The Authors. All rights reserved.

关键词： Internet of things

Fabrication of versatile poly(xylitol sebacate)-co-poly(ethylene glycol) hydrogels through multifunctional crosslinkers and dynamic bonds for wound healing

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Acta Biomaterialia 2023年 170卷 344-359页

作者： Yeh, Ying-Yu Lin, Yi-Yun Wang, Ting-Teng Yeh, Yu-Jia Chiu, Ting-Hsiang Wang, Reuben Bai, Meng-Yi Yeh, Yi-Cheun Institute of Polymer Science and Engineering National Taiwan University Taipei Taiwan Institute of Biomedical Engineering National Taiwan University Taipei Taiwan Biomedical Engineering Program Graduate Institute of Applied Science and Technology National Taiwan University of Science and Technology Taipei Taiwan Institute of Food Safety and Health National Taiwan University Taipei Taiwan Graduate Institute of Biomedical Engineering National Taiwan University of Science and Technology Taipei Taiwan Adjunct Appointment to the Department of Biomedical Engineering National Defense Medical Center Taipei Taiwan Program National Taiwan University Taipei Taiwan GIP-TRIAD Master's Degree in Agro-Biomedical Science National Taiwan University Taipei Taiwan

Poly(polyol sebacate) (PPS) polymer family has been recognized as promising biomaterials for biomedical applications with their characteristics of easy production, elasticity, biodegradation, and cytocompatibility. Poly(xylitol sebacate)-co-poly(ethylene glycol) (PXS-co-PEG) has been developed to fabricate PPS-based hydrogels;however, current PXS-co-PEG hydrogels presented limited properties and functions due to the limitations of the crosslinkers and crosslinking chemistry used in the hydrogel formation. Here, we fabricate a new type of PXS-co-PEG hydrogels through the use of multifunctional crosslinkers as well as dynamic bonds. In our design, polyethyleneimine-polydopamine (PEI-PDA) macromers are utilized to crosslink aldehyde-functionalized PXS-co-PEG (APP) through imine bonds and hydrogen bonds. PEI-PDA/APP hydrogels present multiple functional properties (e.g., fluorescent, elastomeric, biodegradable, self-healing, bioadhesive, antioxidant, and antibacterial behaviors). These properties of PEI-PDA/APP hydrogels can be fine-tuned by changing the PDA grafting degrees in the PEI-PDA crosslinkers. Most importantly, PEI-PDA/APP hydrogels are considered promising wound dressings to promote tissue remodeling and prevent bacterial infection in vivo. Taken together, PEI-PDA/APP hydrogels have been demonstrated as versatile biomaterials to provide multiple tailorable properties and desirable functions to expand the utility of PPS-based hydrogels for advanced biomedical applications. Statement of significance: Various strategies have been developed to fabricate poly(polyol sebacate) (PPS)-based hydrogels. However, current PPS-based hydrogels present limited properties and functions due to the limitations of the crosslinkers and crosslinking chemistry used in the hydrogel formation. This work describes that co-engineering crosslinkers and interfacial crosslinking is a promising approach to synthesizing a new type of poly(xylitol sebacate)-co-poly(ethylene glycol) (PXS-co-

关键词： Polyols

Influence of Ru-substitution on the performance of pyrochlore catalysts in oxidative steam reforming of ethanol

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Sustainable Energy and Fuels 2024年第9期8卷 2104-2114页

作者： Huang, Yu-Hsuan Hsieh, Ho-Chen Wang, Yun-Hsin Weng, Sheng-Feng Lee, Chi-Shen Department of Applied Chemistry National Yang Ming Chiao Tung University 1001 University Rd Hsinchu 30010 Taiwan Graduate Degree Program of Science and Technology of Accelerator Light Source National Yang Ming Chiao Tung University Hsinchu 30010 Taiwan Center for Emergent Functional Matter Science National Chiao-Tung University Hsinchu 30010 Taiwan

This study introduces a series of Ru-substituted pyrochlore catalysts, achieved by using La2Zr2−xRuxO7−δ (LZRO-00-04, x = 0.0-0.4) during the oxidative steam reforming of ethanol reaction (OSRE). The samples were cha...

This study introduces a series of Ru-substituted pyrochlore catalysts, achieved by using La₂Zr_2−xRu_xO_7−δ (LZRO-00-04, x = 0.0-0.4) during the oxidative steam reforming of ethanol reaction (OSRE). The samples were characterized using X-ray diffraction (XRD), temperature programmed reduction (TPR), and X-ray photoelectron spectroscopy (XPS). The reduction behavior and catalytic performance correlate directly with the Ru content. The 5 wt% LZRO02 catalytic system outperforms the supported Ru-based catalyst (5 wt% RuO₂/LZO), boasting lower Ru concentrations (2.66 wt%). The enhancement is attributed to the uniform dispersion of Ru ≥ 4+ ions embedded within the pyrochlore structure, as convincingly supported by the XPS result. This underscores notable distinctions between the internal and external structures of the two systems. On the other hand, our extensive long-term testing of LZRO02 across γ-Al₂O₃ and lab-made LZO carriers, coupled with meticulous mapping and Raman analysis, revealed a significant observation: the catalyst exhibits notably reduced aggregation tendencies and enhanced activity when utilized on the LZO carrier. The La₂Zr_1.8Ru_0.2O_7−δ catalyst supported on LZO demonstrated selectivity of hydrogen S_H = 86.4(1)%;Y_H = 2.55(3) (mol/mol EtOH) for long-term stability tests at T = 400 °C, C/O = 0.6, and O₂/C₂H₅OH = 1.5. This discovery underscores the catalyst's remarkable stability and activity, making it a promising candidate for catalytic applications. © 2024 The Royal Society of Chemistry.

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THE EXTENT OF SATURATION OF INDUCED IDEALS

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arXiv 2022年

作者： Tsukuura, Kenta Doctoral Program in Mathematics Degree Programs in Pure and Applied Sciences Graduate School of Science and Technology University of Tsukuba Tsukuba305-8571 Japan

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