中国化学会期刊平台

五级谢尔宾斯基三角形的制备

刘忠范

2018, 34(6): 551-552. doi: 10.3866/PKU.WHXB201710172

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原子精确的金纳米团簇在催化中的配体效应

刘鸣华

2018, 34(6): 553-554. doi: 10.3866/PKU.WHXB201710301

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固溶体催化剂实现CO₂高选择性加氢合成甲醇

韩布兴

2018, 34(6): 555-556. doi: 10.3866/PKU.WHXB201710302

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石墨烯增强锂离子电池铝箔集流体的抗腐蚀性

庄林

2018, 34(6): 557-558.

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金属纳米颗粒中的单原子穿梭

李杲

2018, 34(6): 559-560. doi: 10.3866/PKU.WHXB201711133

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An Alternative Approach to Extend Levy Constrained Search in Fock Space to No Integer Electron Number in Density Functional Theory

LIU Shubin

2018, 34(6): 561-562. doi: 10.3866/PKU.WHXB201712182

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Chemical Concepts from Density Functional Theory

LIU Shubin., ZHANG Xiaojuan.

2018, 34(6): 563-566. doi: 10.3866/PKU.WHXB201802282

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Perspective: Chemical Information Encoded in Electron Density

CONTRERAS-GARCíA Julia, YANG Weitao

2018, 34(6): 567-580. doi: 10.3866/PKU.WHXB201801261

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水系钠离子电池电极材料研究进展

刘双, 邵涟漪, 张雪静, 陶占良, 陈军

2018, 34(6): 581-597. doi: 10.3866/PKU.WHXB201711222

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维生素E的催化合成路线分析

王哲, 毛善俊, 李浩然, 王勇

2018, 34(6): 598-617. doi: 10.3866/PKU.WHXB201711231

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Shock Tube Study of Methyl Pentanoate Ignition at High Temperatures

LU Pengfei, GOU Yudan, HE Jiuning, LI Ping, ZHANG Changhua, LI Xiangyuan

2018, 34(6): 618-624. doi: 10.3866/PKU.WHXB201710252

[摘要](457) [HTML] [PDF 440KB](8)

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Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron Number

AYERS Paul W., LEVY Mel

2018, 34(6): 625-630. doi: 10.3866/PKU.WHXB201711071

[摘要](339) [HTML] [PDF 307KB](5)

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Models of Chemical Softness in Carbon Nanotubes
" target="_blank" >Understanding Chemical Reactivity in Extended Systems: Exploring Models of Chemical Softness in Carbon Nanotubes

CÁRDENAS Carlos, MUÑOZ Macarena, CONTRERAS Julia, AYERS Paul W., GÓMEZ Tatiana, FUENTEALBA Patricio

2018, 34(6): 631-638. doi: 10.3866/PKU.WHXB201710201

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. Acta Physico-Chimica Sinica, 2018, 34(6): 631-638. doi: 10.3866/PKU.WHXB201710201.');">引用本文

Aromaticity Study of Benzene-Fused Fulvene Derivatives Using the Information-Theoretic Approach in Density Functional Reactivity Theory

YU Donghai., RONG Chunying., LU Tian., DE PROFT Frank., LIU Shubin.

2018, 34(6): 639-649. doi: 10.3866/PKU.WHXB201710231

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The Influence of the Exchange-Correlation Functional on the Non-Interacting Kinetic Energy and Its Implications for Orbital-Free Density Functional Approximations

FINZEL Kati., BULTINCK Patrick.

2018, 34(6): 650-655. doi: 10.3866/PKU.WHXB201710251

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Kohn-Sham Density Matrix and the Kernel Energy Method

POLKOSNIK Walter, MASSA Lou

2018, 34(6): 656-661. doi: 10.3866/PKU.WHXB201801101

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Quantitative Electrophilicity Measures

GONZÁLEZ Marco Martínez, CÁRDENAS Carlos, RODRÍGUEZ Juan I., LIU Shubin, HEIDAR-ZADEH Farnaz, MIRANDA-QUINTANA Ramón Alain, AYERS Paul W.

2018, 34(6): 662-674. doi: 10.3866/PKU.WHXB201711021

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Multiply Charged Anions, Maximum Charge Acceptance, and Higher Electron Affinities of Molecules, Superatoms, and Clusters

VON SZENTPÁLY László

2018, 34(6): 675-682. doi: 10.3866/PKU.WHXB201801021

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Thermodynamic Dual Descriptor

FRANCO-PÉREZ Marco, GÁZQUEZ José L., AYERS Paul W., VELA Alberto

2018, 34(6): 683-391. doi: 10.3866/PKU.WHXB201801031

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Reactivity of Indoles through the Eyes of a Charge-Transfer Partitioning Analysis

OROZCO-VALENCIA Ulises, GÁZQUEZ José L., VELA Alberto

2018, 34(6): 692-698. doi: 10.3866/PKU.WHXB201801121

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Analogies between Density Functional Theory Response Kernels and Derivatives of Thermodynamic State Functions

GEERLINGS Paul, DE PROFT Frank, FIAS Stijn

2018, 34(6): 699-707. doi: 10.3866/PKU.WHXB201711221

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Improving the Efficiency of Carbon Quantum Dots as a Visible Light Photosensitizer by Polyamine Interfacial Modification

LI Shaohai, WENG Bo, LU Kangqiang, XU Yijun

2018, 34(6): 708-718. doi: 10.3866/PKU.WHXB201710162

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以金属有机骨架为牺牲模板制备MnO_x-CeO₂及其催化氧化

林雪婷, 付名利, 贺辉, 吴军良, 陈礼敏, 叶代启, 胡芸, 王逸凡, WENWilliam

2018, 34(6): 719-730. doi: 10.3866/PKU.WHXB201712011

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2018年第6期

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