相关实验视频

Updated: Jun 11, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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一种实际的后哈特里-福克方法,描述开金属集群支相互作用. 在/冠上对Cu3吸附的应用

Katarzyna M Krupka1, Agnieszka Krzemińska2, María Pilar de Lara-Castells1

  • 1Institute of Fundamental Physics (AbinitSim Unit ABINITFOT Group), Consejo Superior de Investigaciones Científicas (CSIC) Madrid Spain Pilar.deLara.Castells@csic.es.

RSC advances
|October 3, 2024
PubMed
概括

这项研究验证了一种修改后的MP2C计算方法,用于准确地建模开金属集群和石墨烯支器之间的相互作用. 该方法实现了亚化学精度,这对于设计先进催化剂至关重要.

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