相关实验视频

Updated: Jun 29, 2026

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

制定一个高效的 () - 缩放显式相关的MP2-F12校正,通过将数值方程与密度拟合和CABS-RI相结合

Lars Urban1,2, Henryk Laqua1, Travis H Thompson1

  • 1Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), D-81377 Munich, Germany.

Journal of chemical theory and computation
|March 2, 2026
PubMed
概括

一种新的计算方法将RI-MP2-F12理论中的计算规模从O(M^5) 降低到O(M^4),大大加快了复杂的电子结构分析.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale08:09

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

Published on: April 19, 2021

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