2018年10期
刊物介紹
《物理化學學報》由中國科學技術協會主管、中國化學會主辦，綜合因子為：1.119，被北大核心期刊、CSCD核心期刊、統計源期刊收錄。物理化學學報主要刊載化學學科物理化學領域具有原創性實驗和基礎理論研究類文章。
物理化學學報
- Molecular Simulations in Materials Science
- Simple Ligand Modifications to Modulate the Activity of RutheniumCatalysts for CO2 Hydrogenation: Trans Influence of Boryl Ligands and Nature of Ru―H Bond
- Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules
- A Molecular Dynamics Study of Carbon Dimerization on Cu(111) Surface with Optimized DFTB Parameters
- Microscopic Investigation of Ethylene Carbonate Interface:A Molecular Dynamics and Vibrational Spectroscopic Study
- Selective Permeation of Gas Molecules through a Two-Dimensional Graphene Nanopore
- Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study
- Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by Reax FF Molecular Dynamics Simulations
- 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
- Influence of Photoisomerization on Binding Energy and Conformation of Azobenzene-Containing Host-Guest Complex
- On the Simulation of Complex Reactions Using Replica Exchange Molecular Dynamics (REMD)