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Theoretical Studies on Novel Gridspiroarenes: Structures, Noncovalent Interactions and Reorganization Energies

Chinese Journal of Chemistry 2019年第9期37卷 915-921页

作者： Lei Yang Cheng-Zhu Yin Mohamad Akbar Ali Chao-Yang Dong Xin-Miao xie Xiang-Ping Wu Jie Mao Yong-Xia Wang Yang Yu ling-hai xie Lin-Yi Bian Jian-Min Bao Xue-Qin Ran Wei Huang Centre for Molecular Systems and Organic Devices(CMSOD) Key Laboratory for Organic Electronics and Information Displays & Jiangsu Key Laboratory for BiosensorsInstitute of Advanced Materials(IAM)Jiangsu National Synergetic Innovation Center for Advanced Materials(SICAM)Nanjing University of Posts & Telecommunications9 Wenyuan RoadNanjingJiangsu 210023China Department of Chemistry College of Science King Faisal UniversityAl-Ahsa31982Kingdom of Saudi Arabia Key Laboratory of Flexible Electronics(KLOFE)& Institute of Advanced Material(IAM) Jiangsu National Synergetic Innovation Center for Advanced Material(SICAM)Nanjing Tech University(Nanjing Tech)30 South Puzhu RoadNanjingJiangsu 211816China Shaanxi Institute of Flexible Electronics(SIFE) Northwestern Polytechnical University(NPU)127 West Youyi RoadXi'anShaanxi 710072China

Organic semiconductor materials with low reorganization energy have various applications such as in organic light-emitting diodes (OLEDs),organic field-effect transistor (OFETs) and organic solar cells (OSCs).In this work,we have designed a new class of gridspiroarenes (GS-SFX and GS-SITF) with #-shaped structures,which have novel crisscross geometrical structures compared to widely used spirocyclic arenes-SFX and *** structure electronic properties,adiabatic ionization potentials (IPa),adiabatic electron affinities (EAa) and reorganization energies (λ) of GS-SFX and GS-SITF have been calculated using density functional theory (DFT) *** calculated HOMO and LUMO spatial distributions suggest that GS-SFX and GS-SITF have better transport *** noncovalent interaction analysis shows the weak intramolecular interactions between their *** results indicate that the reorganization energies of GS-SFX and GS-SITF are significantly reduced compared to the dimer structures-DSFX and ***,the GS-SITF1 which is one of the isomers of GS-SITF exhibits the lowest values for λ(h)(0.067 eV) and λ(e)(0.153 eV).Therefore,we believe the predicted structure,electronic property,and reorganization energy are good indicator for transport *** work has systematically studied the effect of gridization,which provides insights to design organic semiconductor materials with excellent charge transport properties.

关键词： organic light-emitting diodes (OLEDs) organic field-effect transistor (OFETs) organic solar cells (OSCs)

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Bifurcations and Spatiotemporal Patterns in the Diffusive Nutrient-Microor ganism Model

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Acta Mathematicae Applicatae Sinica 2025年第1期41卷 162-178页

作者： Ya-di WANG hai-long YUAN Yan-ling LI School of Arts and Sciences Shaanxi University of Science and TechnologyXi'an 710021China School of Mathematics and Statistics Xi'an Jiaotong UniversityXi'an 710049China School of Mathematics and Information Science Shaanxi Normal UniversityXi'an 710062China

In this paper,the diffusive nutrient-microorganism model subject to Neumann boundary conditions is *** Hopf bifurcations and steady state bifurcations which bifurcate from the positive constant equilibrium of the system are investigated in *** addition,the formulae to determine the direction of Hopf and steady state bifurcations are *** results show the existence of spatially homogeneous/nonhomogeneous periodic orbits and steady state solutions,which indicates the spatiotemporal dynamics of the *** numerical simulations are also presented to support the analytical results.

关键词： nutrient-microorganism model Hopf bifurcation steady state bifurcation simulations

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Visible-light-responsive homologous heterostructure of oxynitrides constructed to boost charge separation and water splitting

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Science China Chemistry 2025年第1期68卷 186-191页

作者： hai Zou Yunfeng Bao Xueshang Xin Yu Qi Tengfeng xie Fuxiang Zhang State Key Laboratory of Catalysis Dalian National Laboratory for Clean EnergyDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China School of Chemistry and Chemical Engineering Liaoning Normal UniversityDalian 116029China College of Chemistry Jilin UniversityChangchun 130012China

Constructing typeⅡheterostructures represents a widely recognized strategy for enhancing charge separation and photocatalytic efficiency,but it remains challenging to fabricate homologous heterostructures based on visible-light-responsive semiconductors,especially for popularly investigated(oxy)nitrides with low thermal ***,we synthesized a homologous heterostructure(denoted as YTON_H)based on the oxynitrides of YTaO_(4-x)N_(y)and YTa ON_(2).This heterostructure exhibits type Ⅱ band structure alignment and intimate interface achieved through a magnesium(Mg)powder-assisted nitridation *** with widely reported heterologous heterostructures,the as-obtained YTON_H homologous heterostructure could similarly exhibit enhanced charge separation as well as photocatalytic water splitting performance with respect to its counterparts(YTaO_(4-x)N_(y)and YTaON_(2)).Meanwhile,detailed structural characterizations and spectroscopy analysis have been made to confirm the formation of heterostructure and promotion of spatial charge separation.

关键词： charge separation heterostructure oxynitride photocatalysis visible light

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Engineering nanoparticle structure at synergistic Ru-Na interface for integrated CO_(2)capture and hydrogenation

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Journal of Energy Chemistry 2025年第1期100卷 779-791页

作者： Hanzi Liu ling Cen Xinlin xie Lei Liu Zhao Sun Zhiqiang Sun Hunan Engineering Research Center of Clean and Low-Carbon Energy Technology School of Energy Science and EngineeringCentral South UniversityChangsha 410083HunanChina

The development of dual functional material for cyclic CO_(2)capture and hydrogenation is of great significance for converting diluted CO_(2)into valuable fuels,but suffers from kinetic limitation and deactivation of adsorbent and ***,we engineered a series of RuNa/γ-Al_(2)O_(3)materials,varying the size of ruthenium from single atoms to clusters/*** coordination environment and structure sensitivity of ruthenium were quantitatively investigated at atomic *** findings reveal that the reduced Ru nanoparticles,approximately 7.1 nm in diameter with a Ru-Ru coordination number of 5.9,exhibit high methane formation activity and selectivity at 340°*** Ru-Na interfacial sites facilitate CO_(2)migration through a deoxygenation pathway,involving carbonate dissociation,carbonyl formation,and ***-situ experiments and theoretical calculations show that stable carbonyl intermediates on metallic Ru nanoparticles facilitate heterolytic C–O scission and C–H bonding,significantly lowering the energy barrier for activating stored CO_(2).

关键词： CO_(2)capture Hydrogenation Ru-Na interface Dual functional material Reaction mechanism

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Structural engineering of high-entropy alloys for advanced electrocatalytic reactions

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Tungsten 2025年第1期7卷 1-31页

作者： Qiao xie Ying-Jie Yu hai-Jun Zhang Ya-Ping Deng Wen Lei The State Key Laboratory of Refractories and Metallurgy Wuhan University of Science and Technology Department of Chemical Engineering Waterloo Institute for Sustainable Energy Waterloo Institute for Nanotechnology University of Waterloo

High-entropy alloys(HEAs) have emerged as promising candidates to replace traditional precious metal catalysts,owing to their unique chemical and physical *** review commences by revisiting the fundamental concepts of HEAs,including their synthesis methods and structural control strategies in *** underscores the critical role of meticulously manipulating both macroscopic and microscopic structures of the HEAs to optimize their catalytic performance.A deep understanding of the structure-activity relationship in HEAs across various configurations is pivotal in developing more effective *** review methodically encapsulates the research progress of structural control strategies for HEAs in achieving efficient energy conversion,with the aim of gaining a better understanding of the relationship between structure and *** review concludes by summarizing the current achievements and challenges,and suggestions for potential future directions of HEAs in the fields of energy conversion and environmental purification.

关键词： Electrocatalytic Energy conversion High-entropy alloys Structural modulation

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Study on Fluorescence Spectra of Oligofluorenol

Study on Fluorescence Spectra of Oligofluorenol

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第十三届全国量子化学会议

作者： Xiang-Ai Yuan Wenqiang Li ling-hai xie Qian Peng Jing Ma Institute of Theoretical and Computational Chemistry Nanjing University Key Laboratory of Organic Solids Beijing National Laboratory for Molecular Science (BNLMS)Institute of ChemistryChinese Academy of Sciences Institute of Advanced Materials (IAM) Jiangsu National Synergetic Innovation Center for Advanced Materials (SICAM)Nanjing University of Posts & Telecommunications

Polyfluorenes（PFs） are widely used as blue-light-emitting materials in polymer light-emitting diodes（PLEDs） because of their high pholuminescence yields, high hole mobility and thermal stability.[1-2] One drawback that has limited the application of PFs in blue PLEDs is the appearance of an additional green emission band（also called g-band） between 500 and 600 nm in the photoluminescence. In this work, by using both time-dependent density functional theory（TDDFT） and quantum mechanics/molecular mechanics（QM/MM）, we presented a systematically theoretical study on the electronic structures of low-lying excited states, the radiative and nonradiative process, and the emission spectra of oligofluorenols. For the studied oligomers, the planarity of the first singlet excited states（S1） is better than that of the ground state（S0）. Compared with gas phase, in solid the low-frequency vibrational modes upon aggregation were suppressed and the high-frequency modes are insensitive to aggregation. The nonradiative rate in solid was reduced by 5-orders of magnitude, indicating that restriction of torsion between fluorenol units in solid blocks the nonradiative decay channels of excited-state. This implies that the enhancement of the light-emitting efficiency could be achieved through suppressing the torsion between fluorenol units.

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Ligand-mediated reactivity in CO oxidation of yttrium-nickel monoxide carbonyl complexes

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Chinese Chemical Letters 2025年第2期36卷 179-183页

作者： Jumei Zhang Ziheng Zhang Gang Li Hongjin Qiao Hua xie ling Jiang School of Life Science Ludong University State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of Sciences

A series of heteronuclear yttrium-nickel monoxide carbonyl complexes YNiO（CO）_n-（n=1–5） were generated in a pulsed-laser vaporization source and characterized by mass-selected photoelectron velocity-map spectroscopy combined with theoretical *** ligand-mediated reactivity in CO oxidation of yttrium-nickel monoxide carbonyl complexes was experimentally and theoretically *** the consecutive CO adsorption,aμ2-O linear structure was most favorable for YNiO（CO）_n-（n=1,2）,then a structure in which the terminal O was bonded to the Y atom became favored for YNiO（CO）3-,and finally a structure bearing a CO2moiety was most favorable for YNiO（CO）_n-（n=4,5）.Theoretical calculations indicated that the Ni atom acted as an electron acceptor and accumulated electron density at n≤3,and then served as an electron donor along with the Y atom to contribute electron density in the rearrangement that accompanied CO oxidation at n>3.

关键词： CO oxidation Electron donor Heteronuclear cluster Photoelectron velocity-map imaging spectroscopy Quantum chemical calculation

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AZD1775 synergizes with SLC7A11 inhibition to promote ferroptosis

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Science China(Life Sciences) 2025年第1期68卷 204-218页

作者： Chen Xiong Hong ling Yingdan Huang Hanzhi Dong Bangxiang xie Qian Hao Xiang Zhou Fudan University Shanghai Cancer Center and Institutes of Biomedical Sciences Fudan UniversityShanghai 200032China Department of Oncology Shanghai Medical CollegeFudan UniversityShanghai 200032China Department of Breast Surgery Fudan University Shanghai Cancer CenterFudan UniversityShanghai 200032China Department of Oncology First Affiliated Hospital of Nanchang UniversityNanchang 330006China Beijing Institute of Hepatology Beijing Youan HospitalCapital Medical UniversityBeijing 100069China Beijing Engineering Research Center for Precision Medicine and Transformation of Hepatitis and Liver Cancer Beijing 100069China Key Laboratory of Breast Cancer in Shanghai Fudan University Shanghai Cancer CenterFudan UniversityShanghai 200032China Shanghai Key Laboratory of Medical Epigenetics International Co-laboratory of Medical Epigenetics and Metabolism(Ministry of Science and Technology)Institutes of Biomedical SciencesFudan UniversityShanghai 200032China

Tumor suppressor p53-mediated cell cycle arrest and DNA damage repair may exert cytoprotective effects against cancer therapies,including WEE1 *** that p53 activation can also lead to multiple types of cell death,the role of this tumor suppressor in WEE1 inhibitor-based therapies remains *** this study,we reported that nucleolar stress-mediated p53 activation enhanced the WEE1 inhibitor AZD1775-induced ferroptosis to suppress lung cancer *** findings showed that AZD1775 promoted ferroptosis by blocking cystine uptake,an action similar to that of ***,inhibition of WEE1 by the WEE1 inhibitors or siRNAs induced compensatory upregulation of SLC7A11,which conferred resistance to ***,AZD1775 prevented the enrichment of H3K9me3,a histone marker of transcriptional repression,on the SLC7A11 promoter by repressing the expression of the histone methyltransferase SETDB1,thereby enhancing NRF2-mediated SLC7A11 *** finding was also validated using the H3K9me3 inhibitor ***,we found that the nucleolar stress-inducing agent Actinomycin D(Act.D)inhibited SLC7A11 expression by activating p53,thus augmenting AZD1775-induced ***,the combination of AZD1775 and Act.D synergistically suppressed wild-type p53-harboring lung cancer cell growth both in vitro and in ***,our study demonstrates that AZD1775 promotes ferroptosis by targeting cystine uptake but also mediates the adaptive activation of SLC7A11 through the WEE1-SETDB1 cascade and NRF2-induced transcription,and inhibition of SLC7A11 by Act.D boosts the anti-tumor efficacy of AZD1775 by enhancing ferroptosis in cancers with wild-type p53.

关键词： p53 NRF2 SLC7A11 WEE1 AZD1775 ferroptosis nucleolar stress

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有机张力半导体及其光电特性

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化学进展 2022年第8期34卷 1772-1783页

作者：陈琳陈捷锋刘一任刘玉玉凌海峰解令海南京科技职业学院环境工程学院南京210048 南京邮电大学有机电子与信息显示国家重点实验室信息材料与纳米技术研究院分子系统与有机器件研究中心南京210023 南京工业职业技术大学电气工程学院南京210023

分子张力作为空间设计的重要组成部分正成为调控有机半导体的重要手段。由于分子内产生的拉伸张力、扭曲/弯曲张力以及空间张力而导致p轨道排布重组和构型构象结构发生变化,最近各种几何与拓扑结构的高张力有机半导体材料相继被报道,这... 详细信息

分子张力作为空间设计的重要组成部分正成为调控有机半导体的重要手段。由于分子内产生的拉伸张力、扭曲/弯曲张力以及空间张力而导致p轨道排布重组和构型构象结构发生变化,最近各种几何与拓扑结构的高张力有机半导体材料相继被报道,这使得高张力有机半导体材料成为有机电子领域研究的焦点。为了进一步梳理分子张力在有机半导体材料中扮演的角色与价值,该综述从分子张力的类型、实验与理论量化以及可视化出发,总结了高张力共轭芳烃的分子设计策略、与其光电性能分子张力之间的关系,以及这类新兴材料在光电领域的应用。最后,对高张力共轭芳烃的研究前景进行了展望,阐述了该类材料所面临的机遇与挑战。

关键词：分子张力有机半导体共轭芳烃光电性质有机电子

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Development and validation of a nomogram prediction model for overall survival in patients with rectal cancer

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World Journal of Gastrointestinal Oncology 2025年第2期17卷 93-104页

作者： ling Liang Xiao-Sheng Li Ze-Jun Huang Zu-hai Hu Qian-Jie Xu Yu-Liang Yuan Wei Zhang hai-Ke Lei Chongqing Key Laboratory of Translational Research for Cancer Metastasis and Individualized Treatment Chongqing University Cancer HospitalChongqing 400030China Chongqing Cancer Multiomics Big Data Application Engineering Research Center Chongqing University Cancer HospitalChongqing 400030China Department of Health Statistics School of Public HealthChongqing Medical UniversityChongqing 400016China

BACKGROUND Rectal cancer is prevalent and associated with substantial morbidity and *** To develop a nomogram prediction model for overall survival(OS)in patients with rectal cancer by leveraging a comprehensive analysis of demographic,clinicopathological,haematological,and follow-up data to identify independent prognostic *** We conducted a prospective cohort study in China involving rectal cancer patients and applied Cox regression and least absolute shrinkage and selection operator regression to assess the significance of various variables as independent prognostic factors for *** identified factors were integrated into a nomogram model,which was evaluated for predictive accuracy via the C-index,area under the curve(AUC),calibration curve,and decision curve analysis(DCA).RESULTS Multivariate analysis revealed independent predictors of OS,including the Karnofsky performance status,age,sex,TNM stage,chemotherapy,surgery,targeted therapy,β2-microglobulin,lactate dehydrogenase,and the neutrophil-to-lymphocyte *** nomogram demonstrated a C-index of 0.80 for the training and validation cohorts,with AUC values indicating high predictive accuracy for 1-year,3-year,and 5-year *** calibration curves confirmed the model's excellent agreement with the observed survival rates,and DCA revealed the superior clinical utility of the nomogram over the TNM staging *** In this study,a novel prognostic model that accurately predicts the OS of rectal cancer patients was *** model exhibited excellent discriminatory and calibration capabilities,thus offering a reliable tool for health care professionals to estimate patient survival.

关键词： Rectal cancer Overall survival Nomogram Prognosis

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