从单分子数据推导水中的极化力

Nonlinear rotational spectroscopy reveals many-body interactions in water molecules

Because of their central importance in chemistry and biology, water molecules have been the subject of decades of intense spectroscopic investigations. Rotational spectroscopy of water vapor has yielded detailed information about the structure and dynamics of isolated water molecules as well as water dimers and clusters. Nonlinear rotational spectroscopy in the terahertz regime has been developed recently to investigate the rotational dynamics of linear and symmetric-top molecules whose rotational energy levels are regularly spaced, but it has not previously been applied to water or other lowe…

水对水化团簇中CO $_3{}^{2_-}$碱性水解的催化作用

The catalytic effect of water in basic hydrolysis of CO$_3{}^{2_-}$ in hydrated clusters

纳米水化团簇中离子的水化在许多物理和化学过程中是普遍存在和必不可少的。在这里，我们表明，水解反应是强烈的相对湿度的影响。用从头算方法研究了n = 1-8水分子作用下CO_（32-）的水解反应。对于n = 1-5的水分子，所有的反应物遵循一个逐步的路径的过渡态。对于n = 6-8个水分子，所有反应物都经历直接质子转移到具有总体较低活化自由能的过渡态。当水分子数从1增加到6时，反应的活化自由能从10.4 kcal/mol急剧降低到2.4 kcal/mol。同时，CO 32-的水解程度与本体水溶液的情况相比显著增加。不完全水化壳层有利于CO 32-与少量水分子（特别是对于n = 6）的水解，这不仅在热力学上有利，而且在动力学上有利。这一发现为设计有效的吸附剂提供了有价值的见解，包括用于CO2空气捕获的吸附剂。

纳米溶剂化酸分子在水团簇中的电偶极矩

Electric dipole moments of nanosolvated acid molecules in water clusters

用束偏转法测量了$(H_{2}O)_{n}DCl$（$n=3-9$）团簇的电偶极矩。偶极矩反映了体系内的（动态）电荷分布，提供了有关纳米级溶剂化微观结构的信息。在水分子团簇中加入DCl分子会导致磁化率的强烈增强。有证据表明，在$n\approx5-6$发生的偶极矩明显上升。这个大小与离子解离开始的预测是一致的。此外，分子动力学模型表明，即使有名义上结合的杂质，由于质子和水分子的热和零点运动，也会产生增强的偶极矩。实验测量和计算提请注意波动在定义水基纳米团簇的极性的重要性，一般的基本作用，由运动的影响，在现实条件下确定的响应fluxional纳米尺度系统。

${\ m^{15}N(p,α)^{12}C}$反应对水分子碎裂动能释放的影响

Effect of the ${\rm^{15}N(p,α)^{12}C}$ reaction on the kinetic energy release of water molecule fragmentation

本研究探究质子与一水合氨碰撞引发的${\ m^{15}N(p,α)^{12}C}$反应对水分子碎裂动能释放的影响，明确了电荷态、飞行速度等因素的作用规律，为放疗效应相关研究提供参考。

通过与水共包埋抑制氦纳米液滴中易碎分子的fragmentation：电偶极矩的可能作用

Suppressing the fragmentation of fragile molecules in helium nanodroplets by co-embedding with water: Possible role of the electric dipole moment

当脆弱的分子，如甘氨酸，polyglicine，烷烃，和烷硫醇嵌入在液氦纳米滴，电子碰撞电离的光束导致分裂，这是广泛的孤立的气相分子。然而，事实证明，如果几个水分子与肽和烷烃链共嵌入，它们的断裂会大大减少或完全消除。另一方面，链烷硫醇的断裂不受影响。基于这些观察结果，我们提出碎裂的“缓冲”效应可能与杂质电偶极矩的大小有关，杂质电偶极矩控制着液滴中电离He^+空穴的迁移。

GCIceNet: A Graph Convolutional Network for Accurate Classification of Water Phases

Understanding phases of water molecules based on local structure is essential for understanding their anomalous properties. However, due to complicated structural motifs formed via hydrogen bonds, conventional order parameters represent the water molecules incompletely. In this paper, we develop a GCIceNet, which automatically generates machine-based order parameters for classifying the phases of the water molecules via supervised and unsupervised learning. Multiple graph convolutional layers in the GCIceNet can learn topological informations of the complex hydrogen bond networks. It shows a s…