Raw data for "Impact of nuclear quantum effects on the structural inhomogeneity of liquid water"

NIAID Data Ecosystem2026-03-12 收录

液态结构

核量子效应

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Raw data for "Impact of nuclear quantum effects on the structural inhomogeneity of liquid water"

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2021-06-24

Nuclear quantum effects on the electronic structure of water and ice

核量子效应

电子结构

The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. Despite numerous former

DataCite Commons2026-03-12 更新90

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

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

Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors

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

Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility

核量子效应

原子簇结构

With the objective of establishing the importance of water flexibility in empirical models which explicitly include nuclear quantum effects, we have carried out path integral Monte Carlo simulations i

NIAID Data Ecosystem30

Raw data for "Impact of nuclear quantum effects on the structural inhomogeneity of liquid water"

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