目录
- 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)