6 citations · 14 across the 5 of their papers we have counts for
5 papers
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
Chenru Duan, Yuanqi Du, Haojun Jia +1
Transition state (TS) search is key in chemistry for elucidating reaction mechanisms and exploring reaction networks. The search for accurate 3D TS structures, however, requires nu…
The 3d Transition Metal Single Atom Catalysis for Prominent Adsorption Performance Towards Cr(VI) : A First Principle Study
Jianglu Ping, Haojun Jia
The reduction reaction of turning Cr(VI) into Cr(III) by appropriate oxidants together with nanoscale catalysts in contaminated soil and water received significant amount of attent…
Noise induced new quasi-period and periods switching
Yuxuan Wu, Yuxing Jiao, Yanzhen Zhao +2
We employ a typical genetic circuit model to explore how noise can influence the dynamic structure. With the increase of a key interactive parameter, the model will deterministical…
Ternary Hypervalent Silicon Hydrides via Lithium at High Pressure
Tianxiao Liang, Zihan Zhang, Xiaolei Feng +4
Hydrogen is rarely observed as ligand in hypervalent species, however, we find that high-pressure hydrogenation may stabilise hypervalent hydrogen-rich materials. Focussing on tern…
Mutual Influence of Different Hydrogen Concentration in α-Zirconium System with Vacancies
Heng-Yu Li, Hao-Jun Jia, Yan-Zhen Zhao +2
Hydrogen embrittlement in zirconium alloys is one of current challenges of nuclear reactor containment and can lead to a rapid decrease in mechanical properties of materials. Altho…