Table of Contents

• Cover and Table of Contents for Vol. 34 No. 5
• 2018, 34 (5): 0.

• 446Abstract/Metrics
• 95 PDF(8169KB)

HIGHLIGHT

• Helical Chirality of the TPE Core
• Minghua LIU
• 2018, 34 (5): 445-446. DOI: 10.3866/PKU.WHXB201709293

• 797Abstract/Metrics
• 29RichHTML
• 442 PDF(865KB)

• 4, 5, 9, 10-Pyrene Diimides: A Family of Aromatic Diimides Exhibiting High Electron Mobility and Two-Photon Excited Emission
• Zhongfan LIU
• 2018, 34 (5): 447-448. DOI: 10.3866/PKU.WHXB201710123

• 1107Abstract/Metrics
• 25RichHTML
• 618 PDF(446KB)

• CsPb_0.9Sn_0.1IBr₂ Based All-Inorganic Perovskite Solar Cells Exhibit Improved Efficiency and Stability
• Liming DING,Yibing CHENG,Jiang TANG
• 2018, 34 (5): 449-450. DOI: 10.3866/PKU.WHXB201710121

• 1399Abstract/Metrics
• 39RichHTML
• 1611 PDF(769KB)

• Preorganization and Cooperation Strategy for Highly Efficient and Reversible Capture of Low-Concentration CO₂ Using Ionic Liquids
• Buxing HAN
• 2018, 34 (5): 451-452. DOI: 10.3866/PKU.WHXB201710122

• 752Abstract/Metrics
• 21RichHTML
• 523 PDF(595KB)

• Large-Area Synthesis of Two-Dimensional Metallic TaS₂ and Ultrahigh Electrocatalytic Hydrogen Evolution Reaction
• Jinlong YANG
• 2018, 34 (5): 453-454. DOI: 10.3866/PKU.WHXB201710272

• 1255Abstract/Metrics
• 25RichHTML
• 850 PDF(1133KB)

RECOMMENDATION

• Constant Temperature from Phase Space View of Ensembles of Excited States
• Shubin LIU
• 2018, 34 (5): 455-455. DOI: 10.3866/PKU.WHXB201711082

• 769Abstract/Metrics
• 13RichHTML
• 262 PDF(205KB)

REVIEW

• Oil-Water Separation Based on the Materials with Special Wettability
• Wentao LI,Jiale YONG,Qing YANG,Feng CHEN,Yao FANG,Xun HOU
• The frequency of oil-spill accidents and industrial wastewater discharges have caused severe water pollution, not only r...
• 2018, 34 (5): 456-475. DOI: 10.3866/PKU.WHXB201709211

• 3727Abstract/Metrics
• 68RichHTML
• 2864 PDF(3939KB)

ARTICLE

• Syntheses and Luminescent Properties of Coordination Polymers Based on 1, 2, 4-Triazole-Substituted Resorcin[4]arene
• Xue HAN,Jin YANG,Yingying LIU,Jianfang MA
• Two new coordination polymers, namely, [[Zn2(TTR4A)(L)2]·DMF·4H2O]n (compound 1) and [[Co(TTR4A)Cl2]·DMA&...
• 2018, 34 (5): 476-482. DOI: 10.3866/PKU.WHXB201709151

• 2010Abstract/Metrics
• 29RichHTML
• Supporting Info
• 992 PDF(1953KB)

• Structure of Aqueous RbCl and CsCl Solutions Using X-Ray Scattering and Empirical Potential Structure Refinement Modelling
• Yongquan ZHOU,Yoshie SOGA,Toshio YAMAGUCHI,Yan FANG,Chunhui FANG
• X-ray scattering measurements were performed on 1.0 mol·dm-3 RbCl and CsCl aqueous solutions. The X-ray structure f...
• 2018, 34 (5): 483-491. DOI: 10.3866/PKU.WHXB201709111

• 1448Abstract/Metrics
• 21RichHTML
• 737 PDF(2131KB)

• Phase Space View of Ensembles of Excited States
• Ágnes NAGY
• The density functional theory and its extension to ensembles of excited states can be formalized as thermodynamics. Howe...
• 2018, 34 (5): 492-496. DOI: 10.3866/PKU.WHXB201709221

• 1030Abstract/Metrics
• 21RichHTML
• 421 PDF(245KB)

• Application of Natural Orbital Fukui Functions and Bonding Reactivity Descriptor in Understanding Bond Formation Mechanisms Underlying [2+4] and [4+2] Cycloadditions of o-Thioquinones with 1, 3-Dienes
• Chaoxian YAN,Fan YANG,Ruizhi WU,Dagang ZHOU,Xing YANG,Panpan ZHOU
• o-Thioquinones can undergo either [2+4] or [4+2] cycloaddition reactions with acyclic dienes. To illustrate the bonding ...
• 2018, 34 (5): 497-502. DOI: 10.3866/PKU.WHXB201709222

• 1529Abstract/Metrics
• 15RichHTML
• 826 PDF(807KB)

• Revealing Molecular Electronic Structure via Analysis of Valence Electron Density
• Tian LU,Qinxue CHEN
• Numerous real space functions have been purposed so far for unveiling chemically interesting molecular electronic struct...
• 2018, 34 (5): 503-513. DOI: 10.3866/PKU.WHXB201709252

• 4752Abstract/Metrics
• 145RichHTML
• 2375 PDF(3997KB)

• Generalized Hirshfeld Partitioning with Oriented and Promoted Proatoms
• Farnaz HEIDAR-ZADEH,Paul W. AYERS
• In this study, we show how to generalize Hirshfeld partitioning methods to possibly include non-spherical proatom densit...
• 2018, 34 (5): 514-518. DOI: 10.3866/PKU.WHXB201710101

• 872Abstract/Metrics
• 12RichHTML
• 387 PDF(294KB)

• Fukui Function and Local Softness Related to the Regioselectivity of Electrophilic Addition Reactions
• Zunwei ZHU,Qiaofeng YANG,Zhenzhen XU,Dongxia ZHAO,Hongjun FAN,Zhongzhi YANG
• Regioselectivities of electrophilic addition reactions of hydrogen chloride to asymmetric alkenes and benzeneselenenyl b...
• 2018, 34 (5): 519-527. DOI: 10.3866/PKU.WHXB201710126

• 1155Abstract/Metrics
• 16RichHTML
• 547 PDF(642KB)

• Chemical Bonding and Interpretation of Time-Dependent Electronic Processes with Maximum Probability Domains
• Andreas SAVIN
• Tools have been designed obtain information about chemical bonds from quantum mechanical calculations. They work well fo...
• 2018, 34 (5): 528-536. DOI: 10.3866/PKU.WHXB201710111

• 917Abstract/Metrics
• 11RichHTML
• 464 PDF(7348KB)

• Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study
• Jyotirmoy DEB,Debolina PAUL,David PEGU,Utpal SARKAR
• Herein we have investigated the interaction between hydrazoic acid (HN3) and a pristine graphyne system based on density...
• 2018, 34 (5): 537-542. DOI: 10.3866/PKU.WHXB201710161

• 1114Abstract/Metrics
• 14RichHTML
• 532 PDF(951KB)

• Synthesis, Characterization, and Antibacterial Activity of Rare Earth-Catechin Complexes
• Kang YU,Cuicui TIAN,Xia LI,Xuepin LIAO,Bi SHI
• Three kinds of novel coordination compounds [Re3+-C] (Re = La, Gd, Er; C = Catechin) were synthesized by the liquid-phas...
• 2018, 34 (5): 543-550. DOI: 10.3866/PKU.WHXB201709291

• 1415Abstract/Metrics
• 19RichHTML
• 691 PDF(707KB)