8 citations · 30 across the 10 of their papers we have counts for
10 papers
Tunneling phase diagram: A machine-learning framework for multidimensional kinetic isotope effects
Xinrui Yang, Zhigang Wang
The kinetic isotope effect (KIE) is the conventional probe for quantum tunneling, yet its composite nature conflates tunneling with zero-point energy and classical kinetics. Here,…
Double Layer-Interlocked Crystals of Nitrogen-Rich Compounds under Zero-Pressure Conditions
Zhen Gong, Baiqiang Liu, Xinrui Yang +3
Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-…
Dual-Path Mechanism of Amino Acid Racemization Mediated by Quantum Mechanical Tunneling
Xinrui Yang, Rui Liu, Ruiqi Xu +2
The racemization of amino acids constitutes one of the most elemental and critical reactions, holding primitive significance for understanding the life's origin and maintenance. Ne…
High-energy nitrogen rings stabilized by superatom properties
Zhen Gong, Rui Wang, Famin Yu +3
How to stabilize nitrogen-rich high-energy-density molecules under conventional conditions is particularly important for the energy storage and conversion of such systems and has a…
Sequential Flipping: A Donor-Acceptor Exchange Mechanism in Water Trimer
Xinrui Yang, Rui Liu, Ruiqi Xu +1
The donor-acceptor exchange (DAE) is a significant hydrogen bond network rearrangement (HBNR) mechanism because it can lead to the change of hydrogen bond direction. In this work,…
Paradoxical constitutive law between donor O-H bond length and its stretching frequency in water dimer
Rui Liu, Xinrui Yang, Famin Yu +1
The constitutive laws of hydrogen bonds (H-bonds) are central to understanding microphysical processes not precisely observed, especially in terms of structural properties. Previou…
Quantum tunnelling in hydrogen atom transfer brings uncertainty to polymer degradation
Yu Zhu, Xinrui Yang, Famin Yu +4
The low degradability of common polymers composed of light elements, results in a serious impact on the environment, which has become an urgent problem to be solved. As the reverse…
Quantum resonant tunnelling enhances hydrogen bond rotation of confined water
Le Jin, Xinrui Yang, Yu Zhu +3
Many studies have revealed that confined water chain flipping is closely related to the spatial size and even quantum effects of the confinement environment. Here, we show that the…
A short-range metastable defect in the double layer ice
Zhiyuan Zhang, Yu Zhu, Le Jin +4
Although the phase of water has extensively investigated whether there exists a defect distorting only locally the structure still under debate. Here we report a localized 5775 def…
Unidirectional Oriented Water Wire in Short Nanotube
Le Jin, Depeng Zhang, Yu Zhu +3
The orientation of water molecules is the key factor for the fast transport of water in small nanotubes. It has been accepted that the bidirectional water burst in short nanotubes…