Current Issue
- 2018 Vol. 34,No. 6Published:20 March 2018 Date of publication: 20 March 2018
- Current column
- Table of Contents
- HIGHLIGHT
- RECOMMENDATION
- PREFACE
- PERSPECTIVE
- REVIEW
- ARTICLE
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Table of Contents
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- Cover and Table of Contents for Vol. 34 No. 6
- 2018, 34 (6): 0
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HIGHLIGHT
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- Construction of Sierpiński Triangles up to the Fifth Order
- Zhongfan LIU
- 2018, 34 (6): 551 -552 DOI: 10.3866/PKU.WHXB201710172
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- Ligand Effects in Catalysis by Atomically Precise Gold Nanoclusters
- Minghua LIU
- 2018, 34 (6): 553 -554 DOI: 10.3866/PKU.WHXB201710301
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- Highly Selective Methanol Synthesis from CO2 Hydrogenation on a Solid Solution Catalyst
- Buxing HAN
- 2018, 34 (6): 555 -556 DOI: 10.3866/PKU.WHXB201710302
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- Graphene-Armored Aluminum Foil for Anticorrosion-Enhanced Battery Anode Current Collector
- Lin ZHUANG
- 2018, 34 (6): 557 -558 DOI: 10.3866/PKU.WHXB201711072
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- Controlled Doping of a Metal Nanocluster by Hollowing and Refilling
- Gao LI
- 2018, 34 (6): 559 -560 DOI: 10.3866/PKU.WHXB201711133
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RECOMMENDATION
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PREFACE
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- Chemical Concepts from Density Functional Theory
- Shubin. LIU,Xiaojuan. ZHANG
- Chemical concepts such as structure, bonding, reactivity, etc. have been widely used in the literature and text books to...
- 2018, 34 (6): 563 -566 DOI: 10.3866/PKU.WHXB201802282
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PERSPECTIVE
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- Perspective: Chemical Information Encoded in Electron Density
- Julia CONTRERAS-GARCíA,Weitao YANG
- In this perspective, we review the chemical information encoded in electron density and other ingredients used in semilo...
- 2018, 34 (6): 567 -580 DOI: 10.3866/PKU.WHXB201801261
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REVIEW
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- Advances in Electrode Materials for Aqueous Rechargeable Sodium-Ion Batteries
- Shuang LIU,Lianyi SHAO,Xuejing ZHANG,Zhanliang TAO,Jun CHEN
- With solar, wind, and other types of renewable energy incorporated into electrical grids and with the construction of sm...
- 2018, 34 (6): 581 -597 DOI: 10.3866/PKU.WHXB201711222
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- How to Synthesize Vitamin E
- Zhe WANG,Shanjun MAO,Haoran LI,Yong WANG
- Vitamin E compounds are biologically active and are frequently used as antioxidants. The demand for Vitamin E compounds ...
- 2018, 34 (6): 598 -617 DOI: 10.3866/PKU.WHXB201711231
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ARTICLE
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- Shock Tube Study of Methyl Pentanoate Ignition at High Temperatures
- Pengfei LU,Yudan GOU,Jiuning HE,Ping LI,Changhua ZHANG,Xiangyuan LI
- Methyl pentanoate (MPE, C6H12O2) is one of the intermediate produced species during the combustion of biodiesel and long...
- 2018, 34 (6): 618 -624 DOI: 10.3866/PKU.WHXB201710252
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- Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron Number
- Paul W. AYERS,Mel LEVY
- By extending the Levy wavefunction constrained search to Fock Space, one can define a wavefunction constrained search fo...
- 2018, 34 (6): 625 -630 DOI: 10.3866/PKU.WHXB201711071
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- Understanding Chemical Reactivity in Extended Systems: Exploring Models of Chemical Softness in Carbon Nanotubes
- Carlos CÁRDENAS,Macarena MUÑOZ,Julia CONTRERAS,Paul W. AYERS,Tatiana GÓMEZ,Patricio FUENTEALBA
- Chemical reactivity towards electron transfer is captured by the Fukui function. However, this is not well defined when ...
- 2018, 34 (6): 631 -638 DOI: 10.3866/PKU.WHXB201710201
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- Aromaticity Study of Benzene-Fused Fulvene Derivatives Using the Information-Theoretic Approach in Density Functional Reactivity Theory
- Donghai. YU,Chunying. RONG,Tian. LU,Frank. DE PROFT,Shubin. LIU
- Although a large variety of aromatic systems have been unveiled in the literature, justifying their origin of stability ...
- 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
- Kati. FINZEL,Patrick. BULTINCK
- In this work it is shown that the kinetic energy and the exchange-correlation energy are mutual dependent on each other....
- 2018, 34 (6): 650 -655 DOI: 10.3866/PKU.WHXB201710251
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- Kohn-Sham Density Matrix and the Kernel Energy Method
- Walter POLKOSNIK,Lou MASSA
- The kernel energy method (KEM) has been shown to provide fast and accurate molecular energy calculations for molecules a...
- 2018, 34 (6): 656 -661 DOI: 10.3866/PKU.WHXB201801101
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- Quantitative Electrophilicity Measures
- Martínez GONZÁLEZ Marco,Carlos CÁRDENAS,Juan I. RODRÍGUEZ,Shubin LIU,Farnaz HEIDAR-ZADEH,Ramón Alain MIRANDA-QUINTANA,Paul W. AYERS
- Quantitative correlation of several theoretical electrophilicity measures over different families of organic compounds a...
- 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
- László VON SZENTPÁLY
- The addition of electrons to form gas-phase multiply charged anions (MCAs) normally requires sophisticated experiments o...
- 2018, 34 (6): 675 -682 DOI: 10.3866/PKU.WHXB201801021
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- Thermodynamic Dual Descriptor
- Marco FRANCO-PÉREZ,José L. GÁZQUEZ,W. AYERS Paul,Alberto VELA
- A new definition of the dual descriptor, namely, the thermodynamic dual descriptor, is developed within the grand canoni...
- 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
- Ulises OROZCO-VALENCIA,L. GÁZQUEZ José,Alberto VELA
- A global and local charge transfer partitioning model, based on the cornerstone theory developed by Robert G. Parr and R...
- 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
- Paul GEERLINGS,Frank DE PROFT,Stijn FIAS
- In view of its use as reactivity theory, Conceptual Density Functional Theory (DFT), introduced by Parr et al., has main...
- 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
- Shaohai LI,Bo WENG,Kangqiang LU,Yijun XU
- Carbon quantum dots (CQDs) are emerging as the new-generation light absorber for solar energy conversion. However, the l...
- 2018, 34 (6): 708 -718 DOI: 10.3866/PKU.WHXB201710162
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- Synthesis of MnOx-CeO2 Using Metal-Organic Framework as Sacrificial Template and Its Performance in the Toluene Catalytic Oxidation Reaction
- Xueting LIN,Mingli FU,Hui HE,Junliang WU,Limin CHEN,Daiqi YE,Yun HU,Yifan WANG,William WEN
- A series of MnOx-CeO2 with different Mn contents was prepared using CeBTC-MOF as the sacrificial template. These constit...
- 2018, 34 (6): 719 -730 DOI: 10.3866/PKU.WHXB201712011
