VlachosGroup/Pdn-CO-Dynamics: Initial release for publication

NIAID Data Ecosystem2026-03-12 收录

纳米材料动力学

电催化材料模拟

数据链接：

https://zenodo.org/record/5144373 数据链接链接失效反馈

官方服务：

资源简介：

Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.

创建时间：

2021-07-30

Data for paper "Impact of Hydrogen Concentration for CO2 reduction on PdHx: A Combination study of Cluster Expansion and Kinetics Analysis"

电催化CO2还原

电催化材料模拟

This dataset supplements the publication "Impact of Hydrogen Concentration for CO2 reduction on PdHx: A Combination study of Cluster Expansion and Kinetics Analysis" by Changzhi Ai, Jin Hyun Chang, Al

DataCite Commons2023-11-03 更新90

Finite size effects on the lattice dynamics - the study of gold nano-particles

纳米材料动力学

金纳米粒子振动特性

The opportunity of analysing finite size and other topological effects on the vibrational density of states (VDOS) remains unattainable with conventional techniques based on neutron or x-ray inelastic

DataCite Commons2020-11-11 更新50

computational models

计算化学

电催化材料模拟

the atomic coordinates of the optimized computational models and atomic configuration of hydrogen-containing species on Ni3S2, Co9S8, NiCoS and CN@NiCoS

Figshare2024-05-10 更新30

Ordered_Nanoporous_Metals_SI.zip from Understanding the stability and structural properties of ordered nanoporous metals toward their rational synthesis

纳米多孔金属

电催化材料模拟

Ordered Nanoporous Metals (ONMs) form a new family of nanoporous materials composed only by pure metals. The expected impact is huge from combining the ordered nanopore structure of MOFs, zeolites and

The Royal Society Figshare2022-09-15 更新50

raw-data

电催化材料模拟

分子动力学势函数训练

This folder contains the raw data that was used to train the Deep Potential model of the IrO2-water interface.

Figshare2025-03-24 更新30