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SHIFT: 作品数：1219被引量：2762H指数：22; 导出分析报告; 相关领域：自动化与计算机技术更多>>; 相关作者：朱善安夏德深杨静宇张旭光王延杰更多>>; 相关机构：西北工业大学中国科学院四川大学上海交通大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划国家高技术研究发展计划中国博士后科学基金更多>>

General strategy for evaluating the d-band center shift and ethanol oxidation reaction pathway towards Pt-based electrocatalysts被引量：5: 《Science China Chemistry》2023年第1期279-288,共10页Jin-Hong Zheng Guang Li Jun-Ming Zhang Ningyan Cheng Li-Fei Ji Jian Yang Jialin Zhang Bin-Wei Zhang Yan-Xia Jiang Shi-Gang Sun; granted by the National Natural Science Foundation of China(22172134,22288102,22279011);Fundamental Research Funds for the Central Universities(2022CDJXY-003)。; The catalytic performance of Pt-based catalysts depends sensitively on their d-band centers.Nevertheless,there are still huge challenges to evaluate their d-band centers from experimental technologies,and modulate the...; 关键词：PtAu in situ FTIRS d-band center ethanol oxidation reaction CV peak differentiation fitting method

Vertical ionization energies of halogen anions in solution被引量：1: 《Science China Chemistry》2010年第6期1316-1321,共6页CHENG XueMin,ZHU Quan,WANG XingJian,LI YunKui & LI XiangYuan College of Chemical Engineering,Sichuan University,Chengdu 610065,China; supported by the National Natural Science Foundation of China (20873087 and 20903067); Based on the constrained equilibrium state theory,the nonequilibrium solvation energy is derived in the framework of the continuum model.The formula for spectral shift and vertical ionization energy are deduced for a ...; 关键词：VERTICAL IONIZATION energy spectral SHIFT constrained EQUILIBRIUM state

First-principles calculation of core-level binding energy shift in surface chemical processes被引量：1: 《Science China Chemistry》2010年第2期402-410,共9页ZENG ZhenHua MA XiuFang DING WuChen LI WeiXue; the financial support from the National Natural Sci-ence Foundation of China (Grant Nos. 20733008, 20873142);the National Basic Research Program of China (2007CB815205); Combined with third generation synchrotron radiation light sources, X-ray photoelectron spectroscopy (XPS) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in rea...; 关键词：first principles core-level binding energy shift surface chemical processes

Structures and aromaticity of the planar Al_2P_2^(n-) (n=1―4) clusters: 《Science China Chemistry》2009年第12期2237-2242,共6页XU WenGuo,ZHANG YuanChun & ZHAI Lei Institute of Chemical Physics,Beijing Institute of Technology,Beijing 100081,China; Supported by the 111 Project of China (Grant No. B07012);the National Natural Science Foundation of China (Grant No. 20773014); Clusters Al2P2n-(n = 1―4) were theoretically investigated using density functional theory (DFT) methods at the B3LYP/6-311+G* and B3PW91/6-311+G* levels of theory. The calculated results showed that the planar struct...; 关键词：DFT calculation GEOMETRIC structure nucleus-independent chemical SHIFT molecular ORBITAL

Experimental and theoretical study of^(13)C shielding tensors in new-style molybdenum complex: 《Science China Chemistry》2004年第3期214-221,共8页HOU Guangjin1,2, WANG Liying2, LU Xiaoming3, ZHENG Anmin2, DENG Feng2 &YE Chaohui1,2 1. Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China 2. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chi-nese Academy of Sciences, Wuhan 430071, China 3. Department of Chemistry, Capital Normal University, Beijing 100037, China; 13C 2D-PASS spectra of two new cis-dioxo catecholatomolybdenum complexes (NH2CH2NH2CHCH2)2(H+)3[MovO 2(C6H4O2)2] and (NH2CH2CH2CH2NH2)2(H+)3[Mo(v)O2 (C2H2O2)2] have been obtained by solid-state nuclear magnetic resona...; 关键词：NMR MAGIC angle spinning chemical SHIFT anisotropy SHIELDING tensor cis-dioxo-monomolybdenum.

Mechanism of 1,2-shift through π-complex transition state: 《Science China Chemistry》2000年第6期576-586,共11页戴乾圜周志刚张大平; A systematic calculation of the potential curves or surfaces for 1,2-shift has been realized by using MNDO or other models in MOPAC programs. By referring to the previous author’ viewpoints, the 1,2-shift can be divi...; 关键词：1 2-shift REARRANGEMENT MNDO potential surface π-complex WITTIG rearrangement.

A two-stage process with temperature-shift for enhanced anthocyanin production in strawberry cell suspension cultures被引量：1: 《Science China Chemistry》1999年第4期345-350,共6页张卫 Shintaro Furusaki Chris Franco; A two-stage process with temperature-shift has been developed to enhance the anthocyanin yield in suspension cultures of strawbeny cells. The effect of the temperature-shift interval and the shift-time point was inves...; 关键词：STRAWBERRY cell suspension CULTURES ANTHOCYANIN TEMPERATURE TWO-STAGE culture temperature-shift.

Quantum confinement effect in electroluminescent porous silicon: 《Science China Chemistry》1998年第4期337-344,共8页王荣秋李经建陈泳汤鸣王宇蔡生民刘忠范; theNationalNaturalScienceFoundationofChina (GrantNo .2 95 730 91); The voltage\|tuned electroluminescence (EL) of n\|type porous silicon (PS) in a persulphate solution under cathodic polarization was studied. A blue shift with the increase of cathodic polarization and a time\|depende...; 关键词：porous silicon ELECTROLUMINESCENCE voltage tuning LUMINESCENCE red SHIFT quantum CONFINEMENT effect.

Synthesis of a new silacarbocyanine dye and its application in silver bromide emulsion: 《Science China Chemistry》1995年第10期1173-1179,共7页张祖训张耀军郝纪祥张智军李承恩; The synthesis of a novel photographic spectral sensitizer containing silicon-carbon double bondwhich was characterized by elemental analyses,UV/VIS,IR and MS spectra is reported.The solution proper-ties of the dye is ...; 关键词：silacarbocyanine DYE silicon CARBON DOUBLE BOND hypsochromlc SHIFT

Correlation of Fe^(2+) isomer shifts with bond lengths and bond strengths in neso- and sorosilicates被引量：3: 《Science China Chemistry》1995年第4期478-483,共6页李哲 E.DeGrave; Project supported by the Foundation of Chinese Academy of Sciences and by the Fund for Joint Basic Resarch,Belgium.; An evaluation of Mbssbauer isomer shift and quadrupole splitting data of Fe2+ in a number of structurally well characterized neso- and sorosilicates is presented. It is found that the nearly linear correlations exist ...; 关键词：MOSSBAUER effect ISOMER SHIFT nesosilieates sorosilicates.

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