Volume 32,Issue 3,2019 Table of Contents

   
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Content

Content
  2019,32(3):0
  Abstract(309)  View PDF(243)   [HTML]

Article

Advances in Enhanced Sampling Molecular Dynamics Simulations for Biomolecules
  An-hui Wang, Zhi-chao Zhang and Guo-hui Li*
  2019,32(3):277-286
  Abstract(5274)  View PDF(641)   [HTML]
Site-Dependent TERS Study of a Porphyrin Molecule on Ag(100) at 7 K
  Atif Ghafoor, Ben Yang, Yun-jie Yu, Yu-fan Zhang, Xian-biao Zhang, Gong Chen, Yao Zhang*, Yang Zhang and Zhen-chao Dong*
  2019,32(3):287-291
  Abstract(4767)  View PDF(431)   [HTML]
Channel-Resolved Ultrafast Dissociation Dynamics of NO2 Molecules Studied via Femtosecond Time-Resolved Ion Imaging
  Qin-xin Wang*, Dan-dan Shi, Jun-feng Zhang, Xue Wang, Yu Si, Chun-bin Gao, Jian Fang and Si-zuo Luo*
  2019,32(3):292-298
  Abstract(422)  View PDF(347)   [HTML]
In situ Investigations of Interfacial Degradation and Ion Migration at CH3NH3PbI3 Perovskite/Ag Interfaces
  Xiong Li, Hong-he Ding, Gui-hang Li, Yan Wang, Zhi-min Fang, Shang-feng Yang, Huan-xin Ju and Jun-fa Zhu*
  2019,32(3):299-305
  Abstract(649)  View PDF(273)   [HTML]
Photoionization and Dissociation Study of 2-Methyl-2-propen-1-ol: Experimental and Theoretical Insights
  Ye-peng Yu, Zhao-hui Li, Xuan Lin, Jun Chen, Hang Zhang, Yan-bo Li, Huang-huang Wang, Rui-rui Sun, Qing-hui Meng, Xiao-bin Shan, Fu-yi Liu* and Liu-si Sheng
  2019,32(3):306-312
  Abstract(415)  View PDF(284)   [HTML]
Ring-Polymer Molecular Dynamics Studies of Thermal Rate Coefficients for Reaction F+H2O→HF+OH
  Jun Li*
  2019,32(3):313-318
  Abstract(345)  View PDF(251)   [HTML]
First-Principles Study of Pd Single-Atom Catalysis to Hydrogen Desorption Reactions on MgH2(110) Surface
  Xin-xing Wu and Wei Hu*
  2019,32(3):319-326
  Abstract(481)  View PDF(266)   [HTML]
Two-Dimensional VDW Crystal SnP3 with High Carrier Mobility and Extraordinary Sunlight Absorbance
  Chen Wang, Ting Hu* and Erjun Kan*
  2019,32(3):327-332
  Abstract(388)  View PDF(317)   [HTML]
Numerical Convergence of the Sinc Discrete Variable Representation for Solving Molecular Vibrational States with a Conical Intersection in Adiabatic Representation
  Hai-mei Shi, Guang-hai Guo* and Zhi-gang Sun*
  2019,32(3):333-342
  Abstract(358)  View PDF(266)   [HTML]
Density Functional Theory Study of Selectivity of Crown Ethers to Li+ in Spent Lithium-Ion Batteries Leaching Solutions
  Yong-lin Yao, Mei-ying Zhu, Zhuo Zhao, Wen-gang Liu, Bi-hai Tong* and Ming-yang Li
  2019,32(3):343-348
  Abstract(489)  View PDF(303)   [HTML]
Fluorescence Emission Mediated by Metal-Dielectric-Metal Fishnet Metasurface: Spatially Selective Excitation and Double Enhancement
  Yuan Ren, Yong-hua Lu*, Tian-yang Zang, Sonia Ghafoor and Pei Wang*
  2019,32(3):349-356
  Abstract(495)  View PDF(254)   [HTML]
o-C8 Carbon: a New Allotrope of Superhard Carbon
  Jun-ru Kou, Ai-hua Cao, Song-li Liu and Li-hua Gan*
  2019,32(3):357-364
  Abstract(416)  View PDF(440)   [HTML]
Enhanced Property of Thin Cuprous Oxide Film Prepared through Green Synthetic Route
  Achraf El Kasmi*, Henning Vieker, Ling-nan Wu, André Beyer, Tarik Chafik and Zhen-yu Tian*
  2019,32(3):365-372
  Abstract(327)  View PDF(220)   [HTML]
Solution-based Synthesis of NiSb Nanoparticles for Electrochemical Activity in Hydrogen Evolution Reaction
  Yin-yin Qian, Jing Yang, Huan-ran Li, Shi-qi Xing and Qing Yang*
  2019,32(3):373-378
  Abstract(475)  View PDF(253)   [HTML]
Crystallization, Vitrification, and Gelation of Patchy Colloidal Particles
  Shu-jing Liu, Jiang-tao Li, Fang Gu* and Hai-jun Wang*
  2019,32(3):379-390
  Abstract(285)  View PDF(267)   [HTML]
Mesoporous MnSiO3@Fe3O4@C Nanoparticle as pH-responsive T1-T2* Dual-modal Magnetic Resonance Imaging Contrast Agent for Tumor Diagnosis
  Bei-chen Duan, Peng-ping Xu, Zhen Guo* and Qian-wang Chen*
  2019,32(3):391-398
  Abstract(610)  View PDF(305)   [HTML]

Chinese abstract

Chinese Abstracts
  2019,32(3):i-ii
  Abstract(333)  View PDF(216)   [HTML]