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Updated: Jan 10, 2026

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
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Published on: April 19, 2021

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对于X射线光电子光谱的多参考方程运动驱动相似性重规范化组

Shuhang Li1, Zijun Zhao1, Francesco A Evangelista1

  • 1Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.

Journal of chemical theory and computation
|November 26, 2025
PubMed
概括

我们开发了一种新的计算方法,核心-价值分离方程-运动驱动相似性重规范化组 (CVS-IP-EOM-DSRG),用于模拟复杂分子中的X射线光电子光谱 (XPS). 这种高效的方法准确地预测了核心电离能和分子行为.

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