Acta Phys. -Chim. Sin.

Table of Contents

PREFACE

ARTICLE

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...
Acta Phys. -Chim. Sin. 2018, 34 (10), 1097-1105. DOI: 10.3866/PKU.WHXB201712131

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...
Acta Phys. -Chim. Sin. 2018, 34 (10), 1106-1115. DOI: 10.3866/PKU.WHXB201701083

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...
Acta Phys. -Chim. Sin. 2018, 34 (10), 1116-1123. DOI: 10.3866/PKU.WHXB201801151

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...
Acta Phys. -Chim. Sin. 2018, 34 (10), 1124-1135. DOI: 10.3866/PKU.WHXB201801291

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...
Acta Phys. -Chim. Sin. 2018, 34 (10), 1136-1143. DOI: 10.3866/PKU.WHXB201801301

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,...
Acta Phys. -Chim. Sin. 2018, 34 (10), 1144-1150. DOI: 10.3866/PKU.WHXB201802122

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) ...
Acta Phys. -Chim. Sin. 2018, 34 (10), 1151-1162. DOI: 10.3866/PKU.WHXB201802261

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...
Acta Phys. -Chim. Sin. 2018, 34 (10), 1163-1170. DOI: 10.3866/PKU.WHXB201802271

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 ...
Acta Phys. -Chim. Sin. 2018, 34 (10), 1171-1178. DOI: 10.3866/PKU.WHXB201803024

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...
Acta Phys. -Chim. Sin. 2018, 34 (10), 1179-1188. DOI: 10.3866/PKU.WHXB201803161