Current Issue
- 2018 Vol. 34, No. 10 Published online: 2018-04-13
- Current column
- Table of Contents
- PREFACE
- ARTICLE
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Table of Contents
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- Cover and Table of Contents for Vol. 34 No. 10
- 2018, 34 (10): 0.
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PREFACE
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- Molecular Simulations in Materials Science
- Huai SUN
- 2018, 34 (10): 1095-1096. DOI: 10.3866/PKU.WHXB201803291
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ARTICLE
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- Simple Ligand Modifications to Modulate the Activity of Ruthenium Catalysts for CO2 Hydrogenation: Trans Influence of Boryl Ligands and Nature of Ru―H Bond
- Tian LIU,Jun LI,Weijia LIU,Yudan ZHU,Xiaohua LU
- The development of efficient catalysts for the hydrogenation of CO2 to formic acid (FA) or formate has attracted signifi...
- 2018, 34 (10): 1097-1105. DOI: 10.3866/PKU.WHXB201712131
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- Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules
- Bai XUE,Tiannan CHEN,J. Ilja SIEPMANN
- Dye-sensitized solar cells (DSSCs) are one of the most promising renewable energy technologies. Charge transfer and char...
- 2018, 34 (10): 1106-1115. DOI: 10.3866/PKU.WHXB201701083
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- A Molecular Dynamics Study of Carbon Dimerization on Cu(111) Surface with Optimized DFTB Parameters
- Di YIN,Zongyang QIU,Pai LI,Zhenyu LI
- Cu has been widely used as a substrate material for graphene growth. To understand the atomistic mechanism of growth, an...
- 2018, 34 (10): 1116-1123. DOI: 10.3866/PKU.WHXB201801151
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- Microscopic Investigation of Ethylene Carbonate Interface: A Molecular Dynamics and Vibrational Spectroscopic Study
- Lin WANG,Liang XIN,Tatsuya ISHIYAMA,Qiling PENG,Shen YE,Akihiro MORITA
- Ethylene carbonate (EC) liquid and its vapor-liquid interface were investigated using a combination of molecular dynamic...
- 2018, 34 (10): 1124-1135. DOI: 10.3866/PKU.WHXB201801291
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- Selective Permeation of Gas Molecules through a Two-Dimensional Graphene Nanopore
- Chengzhen SUN,Bofeng BAI
- Selective molecular permeation through two-dimensional nanopores is of great importance for nanoporous graphene membrane...
- 2018, 34 (10): 1136-1143. DOI: 10.3866/PKU.WHXB201801301
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- Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study
- Teng LU,Yongxiang ZHOU,Hongxia GUO
- Because of broad potential applications in sensing, drug delivery, and molecular motors, two-dimensional (2D), flexible,...
- 2018, 34 (10): 1144-1150. DOI: 10.3866/PKU.WHXB201802122
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- Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by ReaxFF Molecular Dynamics Simulations
- Chunxing REN,Xiaoxia LI,Li GUO
- The thermal decomposition of condensed CL-20 was investigated using reactive force field molecular dynamics (ReaxFF MD) ...
- 2018, 34 (10): 1151-1162. DOI: 10.3866/PKU.WHXB201802261
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- Free Energy Change of Micelle Formation for Sodium Dodecyl Sulfate from a Dispersed State in Solution to Complete Micelles along Its Aggregation Pathways Evaluated by Chemical Species Model Combined with Molecular Dynamics Calculations
- Noriyuki YOSHII,Mika KOMORI,Shinji KAWADA,Hiroaki TAKABAYASHI,Kazushi FUJIMOTO,Susumu OKAZAKI
- Surfactant molecules, when dispersed in solution, have been shown to spontaneously form aggregates. Our previous studies...
- 2018, 34 (10): 1163-1170. DOI: 10.3866/PKU.WHXB201802271
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- Influence of Photoisomerization on Binding Energy and Conformation of Azobenzene-Containing Host-Guest Complex
- Pingying LIU,Chunyan LIU,Qian LIU,Jing MA
- The construction of a photo-controllable artificial molecular machine capable of realizing the light-driven motion on a ...
- 2018, 34 (10): 1171-1178. DOI: 10.3866/PKU.WHXB201803024
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- On the Simulation of Complex Reactions Using Replica Exchange Molecular Dynamics (REMD)
- Liang XIN,Huai SUN
- A complex reaction, such as combustion, polymerization, and zeolite synthesis, involves a large number of elementary rea...
- 2018, 34 (10): 1179-1188. DOI: 10.3866/PKU.WHXB201803161
