SUN Huai. Molecular Simulations in Materials Science. Acta Physico-Chimica Sinica, 2018, 34(10): 1095-1096. doi: 10.3866/PKU.WHXB201803291.

LIU Tian, LI Jun, LIU Weijia, ZHU Yudan, LU Xiaohua. Simple Ligand Modifications to Modulate the Activity of Ruthenium Catalysts for CO₂ Hydrogenation: Trans Influence of Boryl Ligands and Nature of Ru―H Bond. Acta Physico-Chimica Sinica, 2018, 34(10): 1097-1105. doi: 10.3866/PKU.WHXB201712131.

XUE Bai, CHEN Tiannan, SIEPMANN J. Ilja. Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules. Acta Physico-Chimica Sinica, 2018, 34(10): 1106-1115. doi: 10.3866/PKU.WHXB201701083.

YIN Di, QIU Zongyang, LI Pai, LI Zhenyu. A Molecular Dynamics Study of Carbon Dimerization on Cu(111) Surface with Optimized DFTB Parameters. Acta Physico-Chimica Sinica, 2018, 34(10): 1116-1123. doi: 10.3866/PKU.WHXB201801151.

WANG Lin, XIN Liang, ISHIYAMA Tatsuya, PENG Qiling, YE Shen, MORITA Akihiro. Microscopic Investigation of Ethylene Carbonate Interface: A Molecular Dynamics and Vibrational Spectroscopic Study. Acta Physico-Chimica Sinica, 2018, 34(10): 1124-1135. doi: 10.3866/PKU.WHXB201801291.

SUN Chengzhen, BAI Bofeng. Selective Permeation of Gas Molecules through a Two-Dimensional Graphene Nanopore. Acta Physico-Chimica Sinica, 2018, 34(10): 1136-1143. doi: 10.3866/PKU.WHXB201801301.

LU Teng, ZHOU Yongxiang, GUO Hongxia. Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study. Acta Physico-Chimica Sinica, 2018, 34(10): 1144-1150. doi: 10.3866/PKU.WHXB201802122.

REN Chunxing, LI Xiaoxia, GUO Li. Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by ReaxFF Molecular Dynamics Simulations. Acta Physico-Chimica Sinica, 2018, 34(10): 1151-1162. doi: 10.3866/PKU.WHXB201802261.

YOSHII Noriyuki, KOMORI Mika, KAWADA Shinji, TAKABAYASHI Hiroaki, FUJIMOTO Kazushi, OKAZAKI Susumu. 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. Acta Physico-Chimica Sinica, 2018, 34(10): 1163-1170. doi: 10.3866/PKU.WHXB201802271.

LIU Pingying, LIU Chunyan, LIU Qian, MA Jing. Influence of Photoisomerization on Binding Energy and Conformation of Azobenzene-Containing Host-Guest Complex. Acta Physico-Chimica Sinica, 2018, 34(10): 1171-1178. doi: 10.3866/PKU.WHXB201803024.

XIN Liang, SUN Huai. On the Simulation of Complex Reactions Using Replica Exchange Molecular Dynamics (REMD). Acta Physico-Chimica Sinica, 2018, 34(10): 1179-1188. doi: 10.3866/PKU.WHXB201803161.