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An ab initio potential energy surface and vibrational energy levels of HXeBr

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Chinese Chemical Letters 2008年第5期19卷 627-630页

作者： Zheng Guo Huang En Cui Yang dai qian xie Chemistry and Life Science College Tianjin Normal UniversityTianjin 300387 China Institute of Theoretical and Computational Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China

A three-dimensional global potential energy surface for the electronic ground state of HXeBr molecule is constructed from more than 4200 ab initio points. These points are generated using an internally contracted multi-reference configuration interaction method with the Davidson correction （icMRCI ＋ Q） and large basis sets. The stabilities and dissociation barriers are identified from the potential energy surfaces. The three-body dissociation channel is found to be the dominate dissociation channel for HXeBr. Based on the obtained potentials, low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm is found to be in good agreement with the available experimental band origins.

关键词： HXeBr Vibrational energy level Potential energy surface

Theoretical study on the potential energy surface and vibrational energy levels of HXeI

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Chinese Chemical Letters 2008年第4期19卷 501-504页

作者： Zheng Guo Huang En Cui Yang dai qian xie Chemistry and Life Science College Tianjin Normal UniversityTianjin 300387China Institute of Theoretical and Computational Chemistry School of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210093China

The potential energy surface for the electronic ground state of the HXeI molecule is constructed by using the internally contracted multi-reference configuration interaction with the Davidson correction（icMRCI＋Q）method and large basis sets. The stabilities and dissociation barriers are identified from the potential energy *** three-body dissociation channel is found to be the dominate dissociation channel for *** on the obtained potentials,vibrational energy levels of HXeI are calculated using the Lanczos *** theoretical results are in excellent agreement with the available observed values.

关键词： HXel Vibrational energy level Potential energy surface

Theoretical Study on the Rotational Spectra of Ar-D232S Complex

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Chinese Journal of Chemical Physics 2013年第6期26卷 656-660,I0003页

作者： Jin-ping Lei Yan-zi Zhou dai-qian xie Institute of Theoretical and Computational Chemistry Key Laboratory of Mesoscopic Chemistry Schoolof Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China

We report a theoretical study on the rotational spectra of Ar-D232S. The intermolecular po- tential energy surface was transformed from our latest ab initio three-dimensional potential of Ar-H232S. The rotational energy levels and wavefunctions of the complex were calcu- lated by using the radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm. The calculated rotational transition frequencies and structural parameters were found to be in good agreement with the available experimental values.

关键词： Rotational spectrum Van der Waals complex Molecular structure

AN SCF-CI STUDY OF HIGHLY EXCITED VIBRATIONAL STATES OF BENT TRIATOMIC MOLECULES AND ITS APPLICATION TO O_(3)

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Chinese Chemical Letters 1993年第2期4卷 175-178页

作者： dai qian xie Guo Sen YAN Jun Kai xie An Min TIAN Department of Chemistry Sichuan UniversityChengdu 610064

A self-consistent-field—configuration interaction(SCF-CI)procedure of studying highly excited vibrational states of bent triatomic molecules is suggested and its application to O_3 is investigated.

关键词： SCF CI Cl In AN SCF-CI STUDY OF HIGHLY EXCITED VIBRATIONAL STATES OF BENT TRIATOMIC MOLECULES AND ITS APPLICATION TO O3 ITS

Quantum Dynamics of Oxyhydrogen Complex-Forming Reactions for the HO2 and HO3 Systems

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Chinese Journal of Chemical Physics 2018年第2期31卷 123-134,245页

作者： Jun-xiang Zuo Xi-xi Hu dai-qian xie Institute of Theoretical and Computational Chemistry Key Laboratory of Mesoscopic Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China

Complex-forming reactions widely exist in gas-phase chemical reactions. Various complexforming bimolecular reactions have been investigated and interesting phenomena have been discovered. The complex-forming reactions usually have small or no barrier in the entrance channel, which leads to obvious differences in kinetic and dynamic characteristics compared with direct reactions. Theoretically, quantum state-resolved reaction dynamics can provide the most detailed microscopic dynamic mechanisms and is now feasible for a direct reaction with only one potential barrier. However, it is of great challenge to construct accurate potential energy surfaces and perform accurate quantum dynamics calculations for a complex polyatomic reaction involving deep potential wells and multi-channels. This paper reviews the most recent progress in two prototypical oxyhydrogen complex-forming reaction systems, HO2 and HO3, which are significant in combustion, atmospheric, and interstellar chemistry. We will present a brief survey of both computational and experimental work and emphasize on some unsolved problems existing in these systems.

关键词： Complex-forming reaction Potential energy surface Reaction kinetics Quan-turn dynamics

Theoretical Study on Quantum Dynamics for Ar-HF Inelastic Collision

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Chinese Journal of Chemical Physics 2019年第1期32卷 67-71,I0001页

作者： Dong-zheng Yang Qiong Liu Hai-lin Zhao dai-qian xie Institute of Theoretical and Computational Chemistry Key Laboratory of Mesoscopic Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210023 China

The integral cross sections and rate constants of pure rotational and ro-vibrational energy transfer processes for the Ar-HF system are thoroughly studied by using the timeindependent close coupling method based on our newly constructed potential energy surface. Compared to previous theoretical results, pure rotational transitions in this work achieve better agreement with the experimental data. For ro-vibrational energy transfer, it is found that quasi-resonant transitions dominate the cross sections in all cases. Furthermore, the vibrational-resolved rate constant of transition v=1→v=0 increases very quickly with the temperature from 100K to 1500K and is also in good agreement with the available experimental results.

关键词： Energy transfer Vibrational relaxation Rate constant Quantum dynamics

A Global ab initio Potential Energy Surface for F+H_(2)→HF+H

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Chinese Journal of Chemical Physics 2006年第2期19卷 96-98页

作者：许传秀谢代前张东辉南京大学化学化工学院理论与计算化学研究所教育部介观化学重点实验室南京210093 中国科学院大连化学物理研究所分子反应动力学国家重点实验室理论与计算化学中心大连116023

A global three dimensional potential energy surface for the F＋H2→HF＋H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.

关键词： Potential energy surface Multi-reference configuration interaction Spin-orbit coupling FH2

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 University Department of Oncology Shanghai Medical CollegeFudan University Department of Breast Surgery Fudan University Shanghai Cancer CenterFudan University Department of Oncology First Affiliated Hospital of Nanchang University Beijing Institute of Hepatology Beijing Youan HospitalCapital Medical University Beijing Engineering Research Center for Precision Medicine and Transformation of Hepatitis and Liver Cancer Key Laboratory of Breast Cancer in Shanghai Fudan University Shanghai Cancer CenterFudan University Shanghai Key Laboratory of Medical Epigenetics International Co-laboratory of Medical Epigenetics and Metabolism (Ministry of Science and Technology)Institutes of Biomedical SciencesFudan University

Tumor suppressor p53-mediated cell cycle arrest and DNA damage repair may exert cytoprotective effects against cancer therapies, including WEE1 inhibition. Considering that p53 activation can also lead to multiple types of cell death, the role of this tumor suppressor in WEE1 inhibitor-based therapies remains disputed. In this study, we reported that nucleolar stress-mediated p53 activation enhanced the WEE1 inhibitor AZD1775-induced ferroptosis to suppress lung cancer growth. Our findings showed that AZD1775 promoted ferroptosis by blocking cystine uptake, an action similar to that of Erastin. Meanwhile, inhibition of WEE1 by the WEE1 inhibitors or si RNAs induced compensatory upregulation of SLC7A11, which conferred resistance to ferroptosis. Mechanistically, 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 transcription. This finding was also validated using the H3K9me3 inhibitor BRD4770. Remarkably, we found that the nucleolar stress-inducing agent Actinomycin D(Act. D) inhibited SLC7A11 expression by activating p53, thus augmenting AZD1775-induced ferroptosis. Moreover, the combination of AZD1775 and Act. D synergistically suppressed wild-type p53-harboring lung cancer cell growth both in vitro and in vivo. Altogether, 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

Effects of Ti-and Nb-based transition element from single to multiple compound oxides and carbon-based composite additives on Mg-MgH2 hydrogen storage material

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Tungsten 2025年第1期7卷 32-49页

作者： Li-Rong Xiao Chen Chen Shuo Wang Zi-Yin dai Hideo Kimura Cui Ni Chuan-Xin Hou Xue-Qin Sun Si-Jie Guo Wei Du Xiu-Bo xie School of Environmental and Material Engineering Yantai University Bosch HUAYU Steering Systems (Yantai) Co. Ltd.Ytp/MFE University of Tennessee Knoxville Shandong Key Laboratory of Eco-Environmental Science for the Yellow River Delta Shandong University of Aeronautics

MgH2is considered as a promising hydrogen storage material for its high hydrogen storage capacity,low cost and abundant resource ***,the low kinetics and high enthalpy formation of MgH2limit its wide *** the perspective of adding catalysts to enhance the hydrogen storage properties of Mg-MgH2,this article elaborated the main catalysts based on Ti and Nb transition elements,including single oxide catalysts,binary oxides catalysts（combined with Ni,Na,Sr,V,etc.）,multiple catalysts bound to carbon,and composite catalysts with Ti and Nb elements combined with MXene ***,the main pathways of various catalysts to reduce the reaction activity and broaden the hydrogen desorption channel were also *** Ti-based catalysts can enhance the reactive sites of the matrix by forming multivalent states,while Nb-based catalysts broaden the hydrogen reaction channels by forming tiny *** improving the size structure and enhancing the grain size stability,combined with carbon materials should be the future considerations.

关键词： Catalysts Mg-based hydrogen storage alloys Solid hydrogen storage Transition metal elements