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Updated: Jun 2, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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捕获分子中的强相关性与无相辅助场量子蒙特卡洛使用通用哈特木四角试验波函数

Don Danilov1, Brad Ganoe1, Mark Munyi1

  • 1Department of Chemistry, Rice University, Houston, Texas 77005-1892, United States.

Journal of chemical theory and computation
|January 16, 2025
PubMed
概括

概括的哈特里-福克 (GHF) 试验波函数改善了强相关分子的无相辅助场量子蒙特卡洛 (ph-AFQMC-G) 计算. 这种方法实现了高精度和光滑的解离曲线,为复杂的化学系统提供了可扩展的方法.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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

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2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
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