Zobrazeno 1 - 10
of 50
pro vyhledávání: '"Wanrun Jiang"'
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-8 (2024)
Abstract Machine learning-assisted modeling of the inter-atomic potential energy surface (PES) is revolutionizing the field of molecular simulation. With the accumulation of high-quality electronic structure data, a model that can be pretrained on al
Externí odkaz:
https://doaj.org/article/9835fc28b862477098a15cd135827297
Publikováno v:
Royal Society Open Science, Vol 6, Iss 8 (2019)
In this work, we perform a comprehensive theoretical study on adsorption of representative 10-electron molecules H2O, CH4 and NH3 onto defective single-walled carbon nanotubes. Results of adsorption energy and charge transfer reveal the existence of
Externí odkaz:
https://doaj.org/article/5282da6e191348a1bc769ec9fe085ea6
Publikováno v:
Advances in Physics: X, Vol 3, Iss 1 (2018)
Recent experimental and theoretical researches have gradually proved that hydrogen bond (H-bond) interactions are not simple traditionally considered electrostatic interaction. Instead, they involve electron density delocalization. In this work, we o
Externí odkaz:
https://doaj.org/article/fab65629f7744a0bb60f28323a149479
Publikováno v:
New Journal of Physics, Vol 18, Iss 2, p 023029 (2016)
The spin polarization of carbon nanotubes (CNTs) offers a tunable building block for spintronic devices and is also crucial for realizing carbon-based electronics. However, the effect of chiral CNTs is still unclear. In this paper, we use the density
Externí odkaz:
https://doaj.org/article/0249a203bcfe4114a0fff3d38f7c0090
Publikováno v:
Journal of Chemical Theory and Computation. 18:5559-5567
Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via deep neura
Publikováno v:
ACS Nano. 15:2490-2496
Water is ubiquitous on Earth and dominates chemical and biological processes in daily life. However, how water behaves under some critical conditions is not fully understood. In this paper, we employed quantum first-principles calculations and dynami
Autor:
Yu Tao, Xue Xia, Yang-Cheng Ding, Muhammad Rizwan Haider, Ya-Nan Hou, Rui-Yun Ren, Meijun Liu, Aijie Wang, Bo Zhang, Wanrun Jiang, Jing-Long Han, Hao-Yi Cheng, Depeng Zhang, Hong-Cheng Wang, Zhigang Wang, Wen-Li Jiang
Publikováno v:
Journal of Membrane Science. 576:190-197
Graphene oxide(GO) membrane has the potential to become the next generation of water purification membrane, which could help to ease water crisis in many counties. However, organic membrane fouling is still difficult to avoid. In this study, we used
Publikováno v:
Carbon. 141:339-347
The freedom of interlayer spin arrangement could emerge when assembling small-sized graphene-based nanostructures through stacking. Its possible influence on interlayer vibrations could be significant for developing Raman probes towards small complex
Publikováno v:
Chemical Physics Letters. 712:20-24
First-principles calculations show that when a carbon adatom has been introduced to the surface of U@C28 superatom, the neutral U@C29 has (cage)1(adatom)1 electronic state instead of (cage)2 state in U@C28. The valence orbitals of U atom keep fully o
Publikováno v:
Science China Materials. 62:416-422
Assembly is an effective way to realize the functionalization potential of boron-based superatoms. Here we study the interaction between typical boron-based B40 superatoms using the density functional theory. Our results reveal that different oligome