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Updated: Jul 24, 2025

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
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High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water

Published on: April 28, 2022

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使用分子动力学和维格纳采样来描述振动性质中的核量子效应.

Denis S Tikhonov1, Yury V Vishnevskiy2

  • 1Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany. denis.tikhonov@desy.de.

Physical chemistry chemical physics : PCCP
|July 4, 2023
PubMed
概括

我们介绍了一种简化的维格纳采样方法,用于准确地建模分子性质,包括核量子效应和振动不和性. 这种方法提供了计算优势,特别是对于大型和灵活的分子.

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Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization08:22

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