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Data files for the publication "Dissecting the hydrogen bond network of water: charge transfer and nuclear quantum effects"

NIAID Data Ecosystem2026-05-02 收录

氢键网络

核量子效应

数据链接：

https://zenodo.org/record/13837181 数据链接链接失效反馈

官方服务：

资源简介：

This dataset includes text/dat files for all the data included in the manuscript "Dissecting the hydrogen bond network of water: charge transfer and nuclear quantum effects".

应用场景：

创建时间：

2024-09-26

分子动力学模拟

核量子效应

Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen

NIAID Data Ecosystem70

Hydrogen-Bonded Networks of Ammonium Bis- and Tetrakisphosphonates—Synthesis, High-Throughput Screening and Structural Trends

晶体工程

氢键网络

Benzylbisphosphonic acid C6H5-CH(PO3H2)2, H4L, and 1,4-phenylenebis(methylidyne)tetrakis(phosphonic acid), H8L, were synthesized and characterized. In a combinatorial approach, their reactions with a

NIAID Data Ecosystem40

Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs

核量子效应

氢键动力学

Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we use ab initio path i

Figshare2016-07-04 更新20

Linking Hydrogen Dicarboxylate Synthons with Substituted Guanidinium Cations: Transforming Rings and Chains into Two- and Three-Dimensional Structures

分子晶体工程

氢键网络

Hydrogen-bonding interactions between N,N‘,N‘ ‘-trisubstituted guanidinium cations and hydrogen dicarboxylates are explored. The extended structures of these compounds combine established structural m

NIAID Data Ecosystem60

Data files for the publication "Dissecting the hydrogen bond network of water: charge transfer and nuclear quantum effects"

氢键分析

核量子效应

This dataset includes text/dat files for all the data included in the manuscript "Dissecting the hydrogen bond network of water: charge transfer and nuclear quantum effects".

Zenodo2024-11-01 更新30

Data files for the publication "Dissecting the hydrogen bond network of water: charge transfer and nuclear quantum effects"

资源简介：

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