Lattice-Brusselator kinetic Monte Carlo simulation: merged output

B2FIND2026-04-11 收录

化学反应动力学模拟

表面反应蒙特卡洛

数据链接：

https://b2find.eudat.eu/dataset/db26d35d-e013-5034-b96f-f2c4039739ff 数据链接链接失效反馈

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资源简介：

Merged dataset from a kinetic Monte Carlo simulation of the lattice-based Brusselator model, performed using software Zacros (http://zacros.org; v3.00dev, commit hash...

Prediction of Experimentally Unavailable Product Branching Ratios for Biofuel Combustion: The Role of Anharmonicity in the Reaction of Isobutanol with OH

生物燃料燃烧机理

化学反应动力学模拟

Isobutanol is a prototype biofuel, and sorting out the mechanism of its combustion is an important objective where theoretical modeling can provide information that is unavailable and not easily obtai

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Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study

化学反应动力学模拟

计算化学预测

Total potential (E) and Thermal correction to Gibbs Free Energies obtained using SMD/M06-2X/def2-TZVP//SMD/M06-2X/6-31G(d) level of theory in dichloroethane and Cartesian coordinates for all of the ca

Zenodo2023-09-22 更新50

Discussion of the Separation of Chemical and Relaxational Kinetics of Chemically Activated Intermediates in Master Equation Simulations

化学反应动力学模拟

主方程模拟

Chemical activation of intermediates, such as hydrogen abstraction products, is emerging as a basis for a fully new reaction type: hot β-scission. While for thermally equilibrated intermediates chemic

Figshare2017-02-16 更新30

Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01

动力学同位素效应

化学反应动力学模拟

Kinisot.py command line KIE calculation: "python3 /usr/local/bin/Kinisot.py REACTANT.log TS.log --iso ATOM -t TEMP", where ATOM is number label of transferred proton and TEMP is the temperature (Kelvi

DataCite Commons2023-08-25 更新70

Reactive Molecular Simulation and Microscopic Origins in the Reaction Kinetics of Binary Polymerization

化学反应动力学模拟

材料分子动力学

The kinetics behavior of binary polymerization is studied by using reactive molecular dynamics simulation, and the polymerization reaction is represented by model systems consisting of two types of re

Figshare2025-04-08 更新40

Lattice-Brusselator kinetic Monte Carlo simulation: merged output

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