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Updated: Jun 27, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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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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稀疏-随机碎片化交换用于大规模的混合时间依赖密度功能理论计算

Mykola Sereda1, Tucker Allen1, Nadine C Bradbury1

  • 1Department of Chemistry and Biochemistry, and California Nanoscience Institute, UCLA, Los Angeles, California 90095-1569, United States.

Journal of chemical theory and computation
|May 7, 2024
PubMed
概括

我们开发了一种新的计算方法,使用混合密度函数理论 (DFT) 准确计算大分子的光学光谱. 这种方法有效地处理数千个电子,使复杂系统能够准确地预测吸收光谱.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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相关概念视频

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
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