65 citations · 211 across the 10 of their papers we have counts for
10 papers
Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms
Zhuoqiang Guo, Denghui Lu, Yujin Yan +11
High-performance computing, together with a neural network model trained from data generated with first-principles methods, has greatly boosted applications of \textit{ab initio} m…
DP Compress: a Model Compression Scheme for Generating Efficient Deep Potential Models
Denghui Lu, Wanrun Jiang, Yixiao Chen +4
Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structur…
Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space
Wanrun Jiang, Yuzhi Zhang, Linfeng Zhang +1
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the natur…
Electronic quantum effect on hydrogen bond geometry in water dimer
Danhui Li, Zhiyuan Zhang, Wanrun Jiang +3
During compression of a water dimer calculated with high-precision first-principles methods, the trends of H-bond and O-H bond lengths show quantum effect of the electronic structu…
Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization
Zhiyuan Zhang, Wanrun Jiang, Bo Wang +2
Since roaming was found as a new but common reaction path of isomerization, many of its properties, especially those of roaming transition state (TSR), have been studied recently o…
The Synthesis and Electrical Transport of Ligand-Protected Au13 Clusters
Zhongxia Wei, Wanrun Jiang, Zhanbin Bai +3
The ligand-protected Au13 clusters have been synthesized by using meso-2,3-imercaptosuccinic acid as the reducing and stabilizing agent. Transmission electron microscopic analysis…
Electronic structure contribution to hydrogen bonding interaction of a water dimer
Zhiyuan Zhang, Wanrun Jiang, Bo Wang +1
Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer…
The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters
Jia Wang, Xing Dai, Wanrun Jiang +2
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study…
Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis
Bo Wang, Wanrun Jiang, Xing Dai +3
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we…
Electron Delocalization Determined Anomalous Stability in Small Water Rings
Bo Wang, Minsi Xin, Xing Dai +4
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and…