Acta Phys. -Chim. Sin.

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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...
Acta Phys. -Chim. Sin. 2018, 34 (5), 456-475. DOI: 10.3866/PKU.WHXB201709211

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&...
Acta Phys. -Chim. Sin. 2018, 34 (5), 476-482. DOI: 10.3866/PKU.WHXB201709151

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...
Acta Phys. -Chim. Sin. 2018, 34 (5), 483-491. DOI: 10.3866/PKU.WHXB201709111

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...
Acta Phys. -Chim. Sin. 2018, 34 (5), 492-496. DOI: 10.3866/PKU.WHXB201709221

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 ...
Acta Phys. -Chim. Sin. 2018, 34 (5), 497-502. DOI: 10.3866/PKU.WHXB201709222

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...
Acta Phys. -Chim. Sin. 2018, 34 (5), 503-513. DOI: 10.3866/PKU.WHXB201709252

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...
Acta Phys. -Chim. Sin. 2018, 34 (5), 514-518. DOI: 10.3866/PKU.WHXB201710101

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...
Acta Phys. -Chim. Sin. 2018, 34 (5), 519-527. DOI: 10.3866/PKU.WHXB201710126

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...
Acta Phys. -Chim. Sin. 2018, 34 (5), 528-536. DOI: 10.3866/PKU.WHXB201710111

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...
Acta Phys. -Chim. Sin. 2018, 34 (5), 537-542. DOI: 10.3866/PKU.WHXB201710161

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...
Acta Phys. -Chim. Sin. 2018, 34 (5), 543-550. DOI: 10.3866/PKU.WHXB201709291