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您的足迹: • 声子振动模式分析 • 石油化工[目录]
adf:gasrelated

这是本文档旧的修订版！

石油化工[目录]

  1. 费托反应研究最新进展（Nature Comm.，2019）
  2. 钢氢脆化的反应分子力场研究(2016)
  3. 费－托催化中的助催化剂(ACS Catal.，2016)
  4. COSMO-SAC-2013改进热力学性质预测(2014)
  5. 使用DFT/DFTB计算沸石催化水解

2023

  1. 质子化甲基环丙烷是一种在沸石中C4烯烃异构化时提供完全13C标记加扰的中间体(Chem catalysis 2023)

2022

  1. 甲烷在MoO3（010）表面催化脱氢的密度泛函理论研究(Comput. Theor. Chem. 2022)
  2. 解释海冰环境中石油烃分配和归宿的方法(J. Phys. Chem. A 2022)

ReaxFF在相关领域的应用

  1. 内部的分子动力学对n-12烷蒸发/冷凝的影响
  1. Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field
  2. ChemInform Abstract: Molecular Dynamics Simulations of Stability of Metal—Organic Frameworks Against H2O Using the ReaxFF Reactive Force Field.
  1. Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111)
  2. Temperature influence on the reactivity of plasma species on a nickel catalyst surface: An atomic scale study
  3. Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition
  1. ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures
  2. Two theoretical simulations of hydrocarbons thermal cracking: Reactive force field and density functional calculations
  3. Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics
adf/gasrelated.1674964225.txt.gz · 最后更改: 2023/01/29 11:50 由 liu.jun

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