Código QR (código de barras bidimensional)

First principles data-driven potentials for prediction of iron carbide clusters

Many have reported the use of quantum chemistry approaches for evaluating the catalytic properties of iron carbide clusters. Unfortunately, structural energy calculations are computationally expensive when using density functional theory. The computational cost is prohibitive for high-throughput sim...

Fuld beskrivelse

Na minha lista:
Principais autores: Enhu Diao, Yurong He, Xuhong Liu, Qiang Tong, Tao Yang, Xiaotong Liu, James P. Lewis
Format: Artigo
Sprog:Inglês
Udgivet: Frontiers Media S.A. 2023-05-01
Serier:Frontiers in Quantum Science and Technology
Fag:
iron carbide clusters
machine learning potentials
adsorbate prediction
cluster optimization
high-throughput data analysis
Online adgang:https://www.frontiersin.org/articles/10.3389/frqst.2023.1190522/full
Tags: Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!

Lignende værker